Diff of the two buildlogs: -- --- b1/build.log 2024-05-01 15:52:16.588868999 +0000 +++ b2/build.log 2024-05-01 15:54:19.779621312 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Wed May 1 03:47:52 -12 2024 -I: pbuilder-time-stamp: 1714578472 +I: Current time: Wed Jun 4 12:15:19 +14 2025 +I: pbuilder-time-stamp: 1748988919 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -30,52 +30,84 @@ dpkg-source: info: applying increase-test-tolerance.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3480959/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/3493660/tmp/hooks/D01_modify_environment starting +debug: Running on ionos15-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Jun 3 22:15 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/3493660/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/3493660/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="21" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.21(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='a01103e1bfb348a2ab399431d92e9e26' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3480959' - PS1='# ' - PS2='> ' + INVOCATION_ID=c275671c6edf458d9bf40178e64f671a + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=3493660 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.Qpzo1J0g/pbuilderrc_laJZ --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.Qpzo1J0g/b1 --logfile b1/build.log xtb_6.7.0-1.dsc' - SUDO_GID='111' - SUDO_UID='106' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.Qpzo1J0g/pbuilderrc_9eIs --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.Qpzo1J0g/b2 --logfile b2/build.log xtb_6.7.0-1.dsc' + SUDO_GID=111 + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://213.165.73.152:3128 I: uname -a - Linux ionos11-amd64 6.1.0-20-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.85-1 (2024-04-11) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.6.13+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.6.13-1~bpo12+1 (2024-02-15) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 May 1 07:43 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3480959/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 31 14:05 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/3493660/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -203,7 +235,7 @@ Get: 72 http://deb.debian.org/debian unstable/main amd64 meson all 1.4.0-2 [603 kB] Get: 73 http://deb.debian.org/debian unstable/main amd64 pkgconf-bin amd64 1.8.1-1+b2 [29.7 kB] Get: 74 http://deb.debian.org/debian unstable/main amd64 pkgconf amd64 1.8.1-1+b2 [26.2 kB] -Fetched 53.1 MB in 7s (7118 kB/s) +Fetched 53.1 MB in 1s (50.9 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19694 files and directories currently installed.) @@ -454,8 +486,8 @@ Setting up tzdata (2024a-3) ... Current default time zone: 'Etc/UTC' -Local time is now: Wed May 1 15:49:52 UTC 2024. -Universal Time is now: Wed May 1 15:49:52 UTC 2024. +Local time is now: Tue Jun 3 22:15:56 UTC 2025. +Universal Time is now: Tue Jun 3 22:15:56 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -537,7 +569,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/xtb-6.7.0/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../xtb_6.7.0-1_source.changes +I: user script /srv/workspace/pbuilder/3493660/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/3493660/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/xtb-6.7.0/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../xtb_6.7.0-1_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.7.0-1 dpkg-buildpackage: info: source distribution unstable @@ -626,35 +662,60 @@ Found ninja-1.11.1 at /usr/bin/ninja dh_auto_build -O--buildsystem=meson - cd obj-x86_64-linux-gnu && LC_ALL=C.UTF-8 ninja -j20 -v -[1/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.0.p/src_mctc_signal.c.o -MF libxtb.so.6.7.0.p/src_mctc_signal.c.o.d -o libxtb.so.6.7.0.p/src_mctc_signal.c.o -c ../src/mctc/signal.c -[2/347] /usr/bin/meson --internal depscan xtb.p/xtb.dat xtb.p/depscan.dd /build/reproducible-path/xtb-6.7.0/obj-x86_64-linux-gnu/xtb.p/xtb-deps.json + cd obj-x86_64-linux-gnu && LC_ALL=C.UTF-8 ninja -j42 -v +[1/347] /usr/bin/meson --internal depscan xtb.p/xtb.dat xtb.p/depscan.dd /build/reproducible-path/xtb-6.7.0/obj-x86_64-linux-gnu/xtb.p/xtb-deps.json +[2/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.0.p/src_mctc_signal.c.o -MF libxtb.so.6.7.0.p/src_mctc_signal.c.o.d -o libxtb.so.6.7.0.p/src_mctc_signal.c.o -c ../src/mctc/signal.c [3/347] cc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.7.0.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c [4/347] /usr/bin/meson --internal depscan libxtb.so.6.7.0.p/xtb.dat libxtb.so.6.7.0.p/depscan.dd /build/reproducible-path/xtb-6.7.0/obj-x86_64-linux-gnu/libxtb.so.6.7.0.p/xtb-deps.json -[5/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 -[6/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 -[7/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 -[8/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 -[9/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 -[10/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 -[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_version.f90.o -c ../src/api/version.f90 -[12/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 -[13/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 -[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 -../src/mctc/mctc_filetools.f90:140:38: +[5/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 +[6/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 +[7/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 +[8/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 +[9/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 +[10/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 +[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 +[12/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 +[13/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 +[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 +[15/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 +[16/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_version.f90.o -c ../src/api/version.f90 +[17/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 +[18/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 +[19/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pqn.f90.o -c ../src/pqn.f90 +../src/pqn.f90:60:18: - 140 | character(len=:),allocatable :: tmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[15/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 -[16/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 -[17/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 + 60 | end function ncore + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/pqn.f90:37:37: + + 37 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[20/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 ../src/dipro/fragment.f90:38:19: 38 | real(wp) :: xsum | 1 Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -[18/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_math.f.o -c ../src/gfnff/math.f +[21/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_reader.F90.o -c ../src/type/reader.F90 +[22/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_elem.f90.o -c ../src/elem.f90 +../src/elem.f90:49:10: + + 49 | if (k.gt.2)exit + | ^ +Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] +../src/elem.f90:45:28: + + 45 | if(key1(i:i).ne.' ') L=i + | ^ +note: ‘l’ was declared here +[23/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eqrot.f90.o -c ../src/eqrot.f90 +[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin.f90.o -c ../src/lin.f90 +[25/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 +[26/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 +[27/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 +[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_math.f.o -c ../src/gfnff/math.f ../src/gfnff/math.f:61:14: 61 | , rab,rbc,thab,thbc,valijk, @@ -685,13 +746,90 @@ 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[19/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 -[20/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 -[21/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o -c ../src/ptb/vdzp.F90 -[22/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 -[23/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 -[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 -[25/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f +[29/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ifind.f90.o -c ../src/ifind.f90 +../src/ifind.f90:33:18: + + 33 | end function ifind + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/ifind.f90:22:16: + + 22 | integer i,mem + | ^ +note: ‘mem’ was declared here +[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o -c ../src/ptb/vdzp.F90 +[31/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_expire.f90.o -c ../src/expire.f90 +../src/expire.f90:27:20: + + 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) + | 1 +Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] +../src/expire.f90:30:9: + + 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/expire.f90:23:15: + + 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[32/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 +[33/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 +[34/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 +[35/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 +[36/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 +[37/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 +../src/rmrottr.f90:97:25: + + 97 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:26: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:41: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:46: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:31: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:51: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:36: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] +[38/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline2.f90.o -c ../src/spline2.f90 +[39/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 +[40/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 +[41/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 +[42/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 +../src/mctc/mctc_filetools.f90:140:38: + + 140 | character(len=:),allocatable :: tmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[43/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 +[44/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_features.F90.o -c ../src/features.F90 +[45/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 +[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 +[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f ../src/gfnff/gfnff_rab.f:32:24: 32 | integer m,i,j,k,ii,jj,ati,atj,ir,jr @@ -717,72 +855,69 @@ 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[26/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 -[27/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 -[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 -[29/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 -[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 -[31/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c -../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’: -../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation] - 554 | if( cycle >= MaxOptCycles ) - | ^~ -../symmetry/symmetry_i.c:556:9: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the ‘if’ - 556 | printf( " optimization completed after %d cycles with f = %g\n", cycle, f ) ; - | ^~~~~~ -../symmetry/symmetry_i.c: In function ‘init_axis_parameters’: -../symmetry/symmetry_i.c:1055:12: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] - 1055 | else if( axis->direction[1] <= 0 ) - | ^ -../symmetry/symmetry_i.c:1052:3: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] - 1052 | if( axis->direction[0] <= 0 ) - | ^ -../symmetry/symmetry_i.c: In function ‘find_improper_axes’: -../symmetry/symmetry_i.c:1409:1: warning: multi-line comment [-Wcomment] - 1409 | //#pragma omp parallel for private(i,j,k, axis) \ - | ^ -../symmetry/symmetry_i.c: In function ‘identify_point_group’: -../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] - 1691 | int j ; - | ^ -[32/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 -[33/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 -[34/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 -[35/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 -[36/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 -[37/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 -[38/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 -../src/mctc/mctc_strings.f90:282:13: +[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 +[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 +[50/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_state.f90.o -c ../src/solv/state.f90 +[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 +[52/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 +[53/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_matinv.f90.o -c ../src/matinv.f90 +../src/matinv.f90:47:21: - 282 | if(abs(rnum)>huge(inum)) then - | 1 -Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] -../src/mctc/mctc_strings.f90:263:5: + 47 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:55:21: - 263 | rnum=rnumd - | 1 + 55 | a(i,j) = temp + | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[39/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 -[40/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 -[41/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 -../src/mctc/resize.f90:121:27: +../src/matinv.f90:63:32: - 121 | integer :: length, order, currentLength + 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:73:32: + + 73 | if ( j.ne.k ) a(j,k) = a(j,k)/biga + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:77:15: + + 77 | a(k,k) = 1.0/biga + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:90:21: + + 90 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:98:21: + + 98 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline3.f90.o -c ../src/spline3.f90 +../src/spline3.f90:151:27: + + 151 | integer ( kind = 4 ) info | 1 -Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] -../src/mctc/resize.f90:84:42: +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +[55/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 +[56/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 +[57/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_topology.f90.o -c ../src/type/topology.f90 +../src/type/topology.f90:122:31: - 84 | character(len=:), allocatable :: tmp(:) - | ^ -Warning: ‘.tmp’ is used uninitialized [-Wuninitialized] -../src/mctc/resize.f90:144:25: + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] +../src/type/topology.f90:122:17: - 144 | end subroutine resizeReal - | ^ -note: ‘.tmp’ was declared here -[42/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 -[43/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 -[44/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] +[58/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 +[59/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 +[60/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 ../src/mctc/mctc_timings.f90:138:28: 138 | character(len=8) :: date @@ -808,171 +943,125 @@ 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] -[45/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 -[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 -[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 -[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 -[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 -[50/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 -[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_state.f90.o -c ../src/solv/state.f90 -[52/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 -[53/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 -[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 -[55/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 -[56/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 +[61/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 +[62/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 +[63/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_foden.f90.o -c ../src/foden.f90 +[64/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 +[65/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 +[66/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 +../src/anharmlib.f90:34:27: + + 34 | integer i,j,k,kk,mem,it1,it2,icall + | 1 +Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable] +../src/anharmlib.f90:82:45: + + 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/anharmlib.f90:34:23: + + 34 | integer i,j,k,kk,mem,it1,it2,icall + | ^ +note: ‘mem’ was declared here +[67/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 ../src/solv/cm5.f90:34:25: 34 | real(wp) :: dist,bkk,bkkd,bkkda | 1 Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] -[57/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 -[58/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 -[59/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 -[60/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 -[61/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 -[62/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 -[63/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 -[64/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 -../src/solv/sasa.f90:156:21: - - 156 | real(wp) :: uj,uj3,ah3uj2 - | 1 -Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] -../src/solv/sasa.f90:76:22: - - 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/solv/sasa.f90:76:40: - - 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno - | 1 -Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] -[65/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 -[66/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 -[67/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 -[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 -../src/type/atomlist.f90:348:42: - - 348 | character(len=:), allocatable :: buffer - | 1 -Warning: Unused variable ‘buffer’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:349:34: - - 349 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:350:26: +[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 +[69/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 +[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_blowsy.f90.o -c ../src/blowsy.f90 +[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 +[72/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 +../src/mctc/resize.f90:121:27: - 350 | integer :: pos, last, n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:274:15: + 121 | integer :: length, order, currentLength + | 1 +Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] +../src/mctc/resize.f90:84:42: - 274 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:256:15: + 84 | character(len=:), allocatable :: tmp(:) + | ^ +Warning: ‘.tmp’ is used uninitialized [-Wuninitialized] +../src/mctc/resize.f90:144:25: - 256 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:248:15: + 144 | end subroutine resizeReal + | ^ +note: ‘.tmp’ was declared here +[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 +[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 +[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 +[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 +[77/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_param.f90.o -c ../src/type/param.f90 +[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 +[79/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xhelp.f90.o -c ../src/xhelp.f90 +[80/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 +[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lindh.f90.o -c ../src/lindh.f90 +../src/lindh.f90:21:12: - 248 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:230:15: + 21 | integer k, l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lindh.f90:21:15: - 230 | integer :: i + 21 | integer k, l | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:165:76: - - 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) - | 1 -Warning: Unused dummy argument ‘iomsg’ at (1) [-Wunused-dummy-argument] -../src/type/atomlist.f90:165:53: - - 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) - | 1 -Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] -../src/type/atomlist.f90:165:61: - - 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) - | 1 -Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] -../src/type/atomlist.f90:153:54: +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:51: - 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) - | 1 -Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] -../src/type/atomlist.f90:153:62: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:46: - 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) - | 1 -Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] -../src/type/atomlist.f90:153:35: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:67: - 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) - | ^ -Warning: ‘atomlist_write_formatted’ defined but not used [-Wunused-function] -../src/type/atomlist.f90:165:34: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:28: - 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) - | ^ -Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[69/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 -[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 -[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_param.f90.o -c ../src/type/param.f90 -[72/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 -[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 -[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 -[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 -[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 -[77/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 -[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 -[79/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_options.f90.o -c ../src/type/options.f90 -[80/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 -[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_reader.F90.o -c ../src/type/reader.F90 -[82/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 -[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 -../src/anharmlib.f90:34:27: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:43: - 34 | integer i,j,k,kk,mem,it1,it2,icall - | 1 -Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable] -../src/anharmlib.f90:82:45: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:37: - 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) - | ^ -Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/anharmlib.f90:34:23: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:59: - 34 | integer i,j,k,kk,mem,it1,it2,icall - | ^ -note: ‘mem’ was declared here -[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aoparam.f90.o -c ../src/aoparam.f90 -[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_blowsy.f90.o -c ../src/blowsy.f90 -[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 -../src/gfnff/topology.f90:151:0: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:20: - 151 | function any(self) result(tf) - | -Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -[87/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eqrot.f90.o -c ../src/eqrot.f90 -[88/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 -../src/mctc/blas/wrap3.f90:77:41: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +[82/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 +[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fragment.f90.o -c ../src/fragment.f90 +../src/fragment.f90:75:39: - 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) - | 1 -Warning: Unused dummy argument ‘cmat’ at (1) [-Wunused-dummy-argument] -../src/mctc/blas/wrap3.f90:61:31: + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + | 1 +Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] +../src/fragment.f90:75:24: - 61 | character(len=1) :: tra, trb - | 1 -Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] -[89/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_timer.f90.o -c ../src/type/timer.f90 + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_timer.f90.o -c ../src/type/timer.f90 ../src/type/timer.f90:175:23: 175 | msg = self%tag(i) @@ -988,48 +1077,14 @@ 71 | real(wp) :: time_wall | 1 Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] -[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 -[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 -[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_elem.f90.o -c ../src/elem.f90 -../src/elem.f90:49:10: - - 49 | if (k.gt.2)exit - | ^ -Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] -../src/elem.f90:45:28: - - 45 | if(key1(i:i).ne.' ') L=i - | ^ -note: ‘l’ was declared here -[93/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_expire.f90.o -c ../src/expire.f90 -../src/expire.f90:27:20: - - 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) - | 1 -Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] -../src/expire.f90:30:9: - - 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/expire.f90:23:15: - - 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[94/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_topology.f90.o -c ../src/type/topology.f90 -../src/type/topology.f90:122:31: - - 122 | integer :: pos, last, length - | 1 -Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] -../src/type/topology.f90:122:17: +[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qsort.f90.o -c ../src/qsort.f90 +../src/qsort.f90:51:22: - 122 | integer :: pos, last, length - | 1 -Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] -[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_foden.f90.o -c ../src/foden.f90 -[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_approxrab.f90.o -c ../src/approxrab.f90 + 51 | integer :: i, j, ii + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 +[87/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_approxrab.f90.o -c ../src/approxrab.f90 ../src/approxrab.f90:216:17: 216 | integer :: iat,jat,ati,atj @@ -1090,133 +1145,21 @@ 98 | pure subroutine pbc_approx_rab(n,at,xyz,cn,dcndr,dcndL,nsrb,srblist,shift, & | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 -../src/basic_geo.f90:380:27: - - 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:380:32: - - 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:259:18: - - 259 | real(wp) rab,rbc,thab,thbc,valijk - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:259:22: - - 259 | real(wp) rab,rbc,thab,thbc,valijk - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:260:34: - - 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test - | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:102:41: - - 102 | real(wp) sinphi,cosphi,onenner,thab,thbc - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:102:46: - - 102 | real(wp) sinphi,cosphi,onenner,thab,thbc - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:107:51: +[88/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[89/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_timing.f90.o -c ../src/timing.f90 +[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_surfac.f.o -c ../src/surfac.f +../src/surfac.f:30:51: - 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_features.F90.o -c ../src/features.F90 -[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 -../src/gfnff/shake_module.f90:71:15: +Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable] +../src/surfac.f:30:62: - 71 | real*8 r, dev,dist,denom - | 1 + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:66:20: - - 66 | real*8 vel(3) - | 1 -Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:64:22: - - 64 | real*8 virsh(3),tstep - | 1 -Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:32:35: - - 32 | subroutine init_shake(nat,at,xyz,topo) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/shake_module.f90:43:41: - - 43 | integer list(nat*(nat+1)/2),lin,ij - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:39:29: - - 39 | integer :: iat,jat,i,j,jmin - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:39:34: - - 39 | integer :: iat,jat,i,j,jmin - | 1 -Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:43:38: - - 43 | integer list(nat*(nat+1)/2),lin,ij - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:43:34: - - 43 | integer list(nat*(nat+1)/2),lin,ij - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:40:24: - - 40 | real*8 :: minrij,rij,wthr - | 1 -Warning: Unused variable ‘minrij’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:40:28: - - 40 | real*8 :: minrij,rij,wthr - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:38:30: - - 38 | real*8 :: wbo(nat,nat) - | 1 -Warning: Unused variable ‘wbo’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:40:33: - - 40 | real*8 :: minrij,rij,wthr - | 1 -Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 -[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 -[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_environment.f90.o -c ../src/type/environment.f90 -../src/type/environment.f90:236:17: - - 236 | subroutine getLog(self, message) - | 1 -Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -../src/type/environment.f90:245:22: - - 245 | logical :: isError0 - | 1 -Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] -../src/type/environment.f90:187:18: - - 187 | integer :: iLog - | 1 -Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] -[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_drsp.f.o -c ../src/drsp.f +[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_slater.f90.o -c ../src/slater.f90 +[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_drsp.f.o -c ../src/drsp.f ../src/drsp.f:185:72: 185 | 10 E(I-1) = E(I) @@ -1277,172 +1220,24 @@ 347 | C = B * B | ^ note: ‘c’ was declared here -[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fragment.f90.o -c ../src/fragment.f90 -../src/fragment.f90:75:39: - - 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) - | 1 -Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] -../src/fragment.f90:75:24: - - 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[105/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 -[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin.f90.o -c ../src/lin.f90 -[107/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 -../src/solv/ddcosmo/core.f90:803:6: - - 803 | VS=cthe - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/solv/ddcosmo/core.f90:1395:48: - - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1395:56: - - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1395:64: - - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm3’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1242:38: - - 1242 | real(wp) :: b, g1, g2, vvjk, tjk, f, xjk - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:38: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:18: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘fac’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:17: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:52: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘igrid’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:29: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:59: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘inear’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:167:21: +[93/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 +../src/solv/sasa.f90:156:21: - 167 | integer :: istatus + 156 | real(wp) :: uj,uj3,ah3uj2 | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:22: +Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] +../src/solv/sasa.f90:76:22: - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:66: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘jnear’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:34: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘lnl’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:42: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:66: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘swthr’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:55: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:48: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:52: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:59: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘xt’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1133:17: - - 1133 | subroutine header(self) - | ^ -Warning: ‘header’ defined but not used [-Wunused-function] -../src/solv/ddcosmo/core.f90:1462:22: - - 1462 | pure subroutine ddmkxi(self, s, xi) - | ^ -Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[108/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 -[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 -../src/gfn_prparam.f90:18:38: - - 18 | subroutine gfn1_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -../src/gfn_prparam.f90:84:38: - - 84 | subroutine gfn2_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -../src/gfn_prparam.f90:142:38: - - 142 | subroutine gfn0_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ifind.f90.o -c ../src/ifind.f90 -../src/ifind.f90:33:18: - - 33 | end function ifind - | ^ -Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/ifind.f90:22:16: - - 22 | integer i,mem - | ^ -note: ‘mem’ was declared here -[111/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_restart.F90.o -c ../src/type/restart.F90 -[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 -[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 -../src/ptb/data.f90:277:39: +../src/solv/sasa.f90:76:40: - 277 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cqpath.f90.o -c ../src/cqpath.f90 + 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno + | 1 +Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] +[94/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_options.f90.o -c ../src/type/options.f90 +[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cqpath.f90.o -c ../src/cqpath.f90 ../src/cqpath.f90:521:16: 521 | integer :: i,j,k,sr,so,x,nn @@ -1548,227 +1343,181 @@ 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ note: ‘x_wert’ was declared here -[115/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 -[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_born.f90.o -c ../src/solv/born.f90 -../src/solv/born.f90:141:34: - - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | 1 -Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:27: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:33: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:39: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:305:48: - - 305 | dgj = -2.0_wp*rhab/ab+(rhab-lnab)*r1*r1 - | ^ -Warning: ‘r1’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/born.f90:141:38: - - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | ^ -note: ‘r1’ was declared here -[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 -[118/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 -[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lindh.f90.o -c ../src/lindh.f90 -../src/lindh.f90:21:12: - - 21 | integer k, l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lindh.f90:21:15: - - 21 | integer k, l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:51: +[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 +../src/shiftlp.f90:19:23: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:46: + 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/shiftlp.f90:64:11: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:67: + 64 | ex=xsave + | ^ +Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:49: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:28: + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘xsave’ was declared here +../src/shiftlp.f90:65:11: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:43: + 65 | ey=ysave + | ^ +Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:55: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:37: + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘ysave’ was declared here +../src/shiftlp.f90:66:11: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:59: + 66 | ez=zsave + | ^ +Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:61: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:20: + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘zsave’ was declared here +[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl.f90.o -c ../src/readl.f90 +../src/readl.f90:121:5: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 -../src/tblite/restart.F90:79:31: + 121 | 61 continue + | 1 +Warning: Label 61 at (1) defined but not used [-Wunused-label] +[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aoparam.f90.o -c ../src/aoparam.f90 +[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 +[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc.f90.o -c ../src/pbc.f90 +[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 +../src/basic_geo.f90:380:27: - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:79:38: + 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:380:32: - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:31: + 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:259:18: - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:38: + 259 | real(wp) rab,rbc,thab,thbc,valijk + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:259:22: - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:47: + 259 | real(wp) rab,rbc,thab,thbc,valijk + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:260:34: - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 -[122/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 -[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 -[124/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_bfgs.f90.o -c ../src/bfgs.f90 -../src/bfgs.f90:131:37: + 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:102:41: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:131:50: + 102 | real(wp) sinphi,cosphi,onenner,thab,thbc + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:102:46: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:131:44: + 102 | real(wp) sinphi,cosphi,onenner,thab,thbc + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:107:51: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:105:28: + 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl2.f90.o -c ../src/readl2.f90 +../src/readl2.f90:74:12: - 105 | subroutine powell(nat3,gnorm,grad,grado,dx,hess) - | 1 -Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] -../src/bfgs.f90:131:31: + 74 | integer i,e,ty + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 +[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_neighbor.f90.o -c ../src/neighbor.f90 +../src/neighbor.f90:178:45: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:37: + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:27: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:50: +../src/neighbor.f90:176:27: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:44: + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:30: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:19: + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:33: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘ddot’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:20:26: + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:36: - 20 | subroutine bfgs(nat3,gnorm,grad,grado,dx,hess) - | 1 -Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] -../src/bfgs.f90:48:31: + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:24: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 -../src/mctc/error.f90:69:29: + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:33: - 69 | subroutine xtb_wsigint(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -../src/mctc/error.f90:78:30: + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:30: - 78 | subroutine xtb_wsigterm(signal) bind(c) + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -[126/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 -../src/coulomb/ewald.f90:389:36: +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:241:36: - 389 | character(len=100) :: errorString + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:321:36: +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:27: - 321 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:239:36: + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:30: - 239 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[127/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 -../src/mctc/mctc_init.F90:21:7: + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:33: - 21 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_define.f90.o -c ../src/define.f90 -[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 -../src/xtb/data.f90:690:42: + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:36: - 690 | integer :: nElem, iZp, iSh, lAng, iKind - | 1 -Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] -../src/xtb/data.f90:619:35: + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:24: - 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -../src/xtb/data.f90:368:36: + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:241:24: - 368 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[130/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +[105/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 ../src/ls_rmsd.f90:57:35: 57 | real(dp), dimension(4,4) :: S, dS @@ -1789,413 +1538,555 @@ 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1 Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] -[131/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 -[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_locmode.f90.o -c ../src/locmode.f90 -../src/locmode.f90:22:26: +[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 +../src/mctc/mctc_strings.f90:282:13: - 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/locmode.f90:32:49: + 282 | if(abs(rnum)>huge(inum)) then + | 1 +Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] +../src/mctc/mctc_strings.f90:263:5: - 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) - | 1 -Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:29: + 263 | rnum=rnumd + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[107/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 +../src/gfnff/topology.f90:151:0: - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:42: + 151 | function any(self) result(tf) + | +Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +[108/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 +[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 +[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 +[111/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 +[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 +[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmo.f90.o -c ../src/wrmo.f90 +../src/wrmo.f90:18:34: - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:57: + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/wrmo.f90:18:40: - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/locmode.f90:30:41: + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] +[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 +../src/zmatpr.f90:29:17: - 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) - | 1 -Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] -../src/locmode.f90:30:32: + 29 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[115/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 +[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 +[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_restart.F90.o -c ../src/type/restart.F90 +[118/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 +../src/gfn_prparam.f90:18:38: - 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) - | 1 -Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] -../src/locmode.f90:22:30: + 18 | subroutine gfn1_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +../src/gfn_prparam.f90:84:38: - 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/locmode.f90:41:17: + 84 | subroutine gfn2_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +../src/gfn_prparam.f90:142:38: - 41 | nvar=highest-6 - | ^ -Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] -../src/locmode.f90:29:50: + 142 | subroutine gfn0_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 +../src/pbc_tools.f90:407:15: - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | ^ -note: ‘highest’ was declared here -[133/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 -[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fixparam.f90.o -c ../src/fixparam.f90 -../src/fixparam.f90:86:23: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:17: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:19: + + 407 | integer :: i,j,k + | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:25: +[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_thermo.f90.o -c ../src/thermo.f90 +../src/thermo.f90:254:72: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:30: + 254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, & + | 1 +Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] +../src/thermo.f90:304:43: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 -../src/mctc/lapack/trf.f90:393:47: + 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot + | 1 +Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:26: - 393 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -../src/mctc/lapack/trf.f90:362:47: + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] +../src/thermo.f90:80:36: - 362 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -[136/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 -[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 -[138/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intpack.f90.o -c ../src/intpack.f90 -../src/intpack.f90:1436:29: + 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) + | 1 +Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] +../src/thermo.f90:116:43: - 1436 | integer u,v,w,uvwt,rstt,uvwth - | 1 -Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] -../src/intpack.f90:1005:34: + 116 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot + | 1 +Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] +../src/thermo.f90:120:24: - 1005 | pure subroutine opad1(l,m,n,ga,v,d) + 120 | real(wp) :: wofrot,RT + | 1 +Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:37: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:32: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:35:37: + + 35 | integer,allocatable :: ictdum(:,:) + | 1 +Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] +[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 +[122/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 +[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 +[124/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 +../src/type/atomlist.f90:348:42: + + 348 | character(len=:), allocatable :: buffer + | 1 +Warning: Unused variable ‘buffer’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:349:34: + + 349 | integer, allocatable :: list(:) | 1 -Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] -../src/intpack.f90:38:24: +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:350:26: - 38 | real(wp) :: e(3),d(3),olap3,efact,val - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/intpack.f90:38:36: + 350 | integer :: pos, last, n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:274:15: - 38 | real(wp) :: e(3),d(3),olap3,efact,val - | 1 -Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[139/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 -../src/solv/kernel.f90:731:31: + 274 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:256:15: - 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp - | 1 -Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:677:30: + 256 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:248:15: - 677 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:678:28: + 248 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:230:15: - 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:677:25: + 230 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:165:76: - 677 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:672:24: + 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) + | 1 +Warning: Unused dummy argument ‘iomsg’ at (1) [-Wunused-dummy-argument] +../src/type/atomlist.f90:165:53: - 672 | integer :: i, j, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:618:30: + 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) + | 1 +Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] +../src/type/atomlist.f90:165:61: - 618 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:618:34: + 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) + | 1 +Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] +../src/type/atomlist.f90:153:54: - 618 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:613:24: + 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) + | 1 +Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] +../src/type/atomlist.f90:153:62: - 613 | integer :: i, j, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:26: + 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) + | 1 +Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] +../src/type/atomlist.f90:153:35: - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:33: + 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) + | ^ +Warning: ‘atomlist_write_formatted’ defined but not used [-Wunused-function] +../src/type/atomlist.f90:165:34: - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:525:33: + 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) + | ^ +Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] +[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmsd.f90.o -c ../src/rmsd.f90 +../src/rmsd.f90:64:32: - 525 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:22: + 64 | character*80 atmp1,atmp2,atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/rmsd.f90:68:17: - 527 | real(wp) :: gg,expa,aii,egb + 68 | integer n,idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +[126/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c +../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’: +../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation] + 554 | if( cycle >= MaxOptCycles ) + | ^~ +../symmetry/symmetry_i.c:556:9: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the ‘if’ + 556 | printf( " optimization completed after %d cycles with f = %g\n", cycle, f ) ; + | ^~~~~~ +../symmetry/symmetry_i.c: In function ‘init_axis_parameters’: +../symmetry/symmetry_i.c:1055:12: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] + 1055 | else if( axis->direction[1] <= 0 ) + | ^ +../symmetry/symmetry_i.c:1052:3: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] + 1052 | if( axis->direction[0] <= 0 ) + | ^ +../symmetry/symmetry_i.c: In function ‘find_improper_axes’: +../symmetry/symmetry_i.c:1409:1: warning: multi-line comment [-Wcomment] + 1409 | //#pragma omp parallel for private(i,j,k, axis) \ + | ^ +../symmetry/symmetry_i.c: In function ‘identify_point_group’: +../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] + 1691 | int j ; + | ^ +[127/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 +../src/gfnff/shake_module.f90:71:15: + + 71 | real*8 r, dev,dist,denom + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:66:20: + + 66 | real*8 vel(3) + | 1 +Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:64:22: + + 64 | real*8 virsh(3),tstep | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:525:24: +Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:32:35: - 525 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:17: + 32 | subroutine init_shake(nat,at,xyz,topo) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/shake_module.f90:43:41: - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:520:19: + 43 | integer list(nat*(nat+1)/2),lin,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:39:29: - 520 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:520:23: + 39 | integer :: iat,jat,i,j,jmin + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:39:34: - 520 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:526:52: + 39 | integer :: iat,jat,i,j,jmin + | 1 +Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:43:38: - 526 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:24: + 43 | integer list(nat*(nat+1)/2),lin,ij + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:43:34: - 528 | real(wp) :: r0vdw,r01,r02,ar02 + 43 | integer list(nat*(nat+1)/2),lin,ij + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:40:24: + + 40 | real*8 :: minrij,rij,wthr | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:28: +Warning: Unused variable ‘minrij’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:40:28: - 528 | real(wp) :: r0vdw,r01,r02,ar02 + 40 | real*8 :: minrij,rij,wthr | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:20: - - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:423:26: +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:38:30: - 423 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:33: + 38 | real*8 :: wbo(nat,nat) + | 1 +Warning: Unused variable ‘wbo’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:40:33: - 424 | real(wp) :: r0vdw,r01,r02,ar02 + 40 | real*8 :: minrij,rij,wthr | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:421:33: +Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] +[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printmold.f90.o -c ../src/printmold.f90 +../src/printmold.f90:49:30: - 421 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:416:19: + 49 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] +../src/printmold.f90:49:43: - 416 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:416:23: + 49 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +../src/printmold.f90:158:13: - 416 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:24: + 158 | real*8 dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:30: - 424 | real(wp) :: r0vdw,r01,r02,ar02 + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:43: + + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 +../src/dtrafo.f90:248:24: + + 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:28: +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:24: - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:20: + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:36: - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:311:54: + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +[130/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_prmat.f90.o -c ../src/prmat.f90 +../src/prmat.f90:130:19: - 311 | real(wp) :: dEdbri, dEdbrj, dG(3), ap, bp, dS(3, 3) - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:310:61: + 130 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:149:14: - 310 | real(wp) :: vec(3), r2, r1, ab, arg1, arg16, qq, fgb, fgb2, dfgb, dfgb2, egb - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:36: + 149 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:162:14: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:208:37: + 162 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:163:16: - 208 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:210:23: + 163 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:175:14: - 210 | real(wp) :: gg, expa - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:208:26: + 175 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:188:17: - 208 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:210:17: + 188 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:191:22: - 210 | real(wp) :: gg, expa + 191 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:221:19: + + 221 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:240:14: + + 240 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:253:14: + + 253 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:254:16: + + 254 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:266:14: + + 266 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:279:17: + + 279 | DO 90 J=1,N | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:204:21: +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:282:22: - 204 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:204:26: + 282 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:313:19: - 204 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:209:65: + 313 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:332:14: - 209 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:25: + 332 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:345:14: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:30: + 345 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:346:16: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:20: + 346 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:358:14: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:36: + 358 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:371:17: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:100:37: + 371 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:374:22: - 100 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:101:40: + 374 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:404:19: - 101 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg - | 1 -Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:100:32: + 404 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:423:14: - 100 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:96:21: + 423 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:436:14: - 96 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:96:26: + 436 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:437:16: - 96 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:25: + 437 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:449:14: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:30: + 449 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:462:17: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:20: + 462 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:465:22: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_matinv.f90.o -c ../src/matinv.f90 -../src/matinv.f90:47:21: + 465 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:116:4: - 47 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:55:21: + 116 | 100 FORMAT('atoms : ',2X,6(4X,I4,2X)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +../src/prmat.f90:503:4: - 55 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:63:32: + 503 | 100 format(' # : ',2x,6(4x,i4,2x)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +../src/prmat.f90:525:4: - 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:73:32: + 525 | 100 format(' # : ',2x,6(4x,i4,2x)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +[131/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 +[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 +[133/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fixparam.f90.o -c ../src/fixparam.f90 +../src/fixparam.f90:86:23: - 73 | if ( j.ne.k ) a(j,k) = a(j,k)/biga - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:77:15: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:25: - 77 | a(k,k) = 1.0/biga - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:90:21: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:30: - 90 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:98:21: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_environment.f90.o -c ../src/type/environment.f90 +../src/type/environment.f90:236:17: - 98 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 -../src/dtrafo.f90:248:24: + 236 | subroutine getLog(self, message) + | 1 +Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +../src/type/environment.f90:245:22: - 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:24: + 245 | logical :: isError0 + | 1 +Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] +../src/type/environment.f90:187:18: - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + 187 | integer :: iLog + | 1 +Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] +[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 +[136/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intpack.f90.o -c ../src/intpack.f90 +../src/intpack.f90:1436:29: + + 1436 | integer u,v,w,uvwt,rstt,uvwth + | 1 +Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] +../src/intpack.f90:1005:34: + + 1005 | pure subroutine opad1(l,m,n,ga,v,d) + | 1 +Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] +../src/intpack.f90:38:24: + + 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:36: +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/intpack.f90:38:36: - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 +Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] +[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 ../src/constrain_pot.f90:284:54: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 @@ -2861,193 +2752,49 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_onetri.f90.o -c ../src/onetri.f90 -../src/onetri.f90:59:68: - - 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm - | 2 -...... - 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/onetri.f90:58:60: - - 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm - | 2 -...... - 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -[144/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 -../src/gfnff/frag_hess.f90:207:36: - - 207 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/frag_hess.f90:483:19: - - 43 | subroutine eigsort4(lab,ew,u) - | 2 -...... - 483 | subroutine eigsort4(lab,u,ew) - | 1 -Warning: INTENT mismatch in argument 'lab' between (1) and (2) -../src/gfnff/frag_hess.f90:415:0: - - 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) - | 2 -...... - 415 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) - | -Warning: Rank mismatch in argument 'neighbours' (2/3) between (1) and (2) -../src/gfnff/frag_hess.f90:342:47: - - 342 | integer :: i,j,ii,jj,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:88:43: - - 88 | integer :: assigned_to_frag(nspin) - | 1 -Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:514:24: - - 514 | pure subroutine com(n,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 -[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 -../src/solv/ddcosmo/solver.f90:532:26: - - 532 | integer :: iat, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:528:34: - - 528 | real(wp) function hnorm(ddCosmo, n, x) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:509:32: - - 509 | pure subroutine ldm1x(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:466:30: - - 466 | integer :: iat, ig, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:459:28: - - 459 | subroutine lstarx(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:425:26: - - 425 | integer :: iat, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:418:24: +[138/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 +[139/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 +[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 +[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 +../src/mctc/blas/wrap3.f90:77:41: - 418 | subroutine lx(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:89:31: + 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) + | 1 +Warning: Unused dummy argument ‘cmat’ at (1) [-Wunused-dummy-argument] +../src/mctc/blas/wrap3.f90:61:31: - 89 | integer :: it, nmat, istatus, lenb + 61 | character(len=1) :: tra, trb | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:241:35: - - 241 | call makeb(n, nmat, ndiis, e, b) - | ^ -Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:75: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘bmat.dim[0].ubound’ was declared here -../src/solv/ddcosmo/solver.f90:208:39: - - 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) - | ^ -Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:75: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘bmat.dim[1].stride’ was declared here -../src/solv/ddcosmo/solver.f90:140:56: - - 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) - | ^ -Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[0].ubound’ was declared here -../src/solv/ddcosmo/solver.f90:140:56: - - 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) - | ^ -Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[1].stride’ was declared here -../src/solv/ddcosmo/solver.f90:208:36: - - 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) - | ^ -Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[1].ubound’ was declared here -[147/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 -../src/xtb/halogen.f90:47:20: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:47:17: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:44:15: +Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] +[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 +[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 +../src/tblite/restart.F90:79:31: - 44 | integer :: m,k,AA,B,X,ati,atj - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:33:26: + 79 | subroutine dumpRestart(env, chk, fname) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:79:38: - 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/xtb/halogen.f90:47:25: + 79 | subroutine dumpRestart(env, chk, fname) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:31: - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:45:34: + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:38: - 45 | real(wp) :: cc,r0ax,t13,t14,t16 - | 1 -Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 -[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc.f90.o -c ../src/pbc.f90 -[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_charge_model.f90.o -c ../src/charge_model.f90 -[151/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_input.F90.o -c ../src/solv/input.F90 -../src/solv/input.F90:96:0: + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:47: - 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & - | -Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] -[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipole.f90.o -c ../src/dipole.f90 + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +[144/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 +[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipole.f90.o -c ../src/dipole.f90 ../src/dipole.f90:94:27: 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) @@ -3113,376 +2860,359 @@ 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg | 1 Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable] -[153/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_neighbor.f90.o -c ../src/neighbor.f90 -../src/neighbor.f90:178:45: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:27: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:27: +[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 +../src/mctc/error.f90:69:29: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:30: + 69 | subroutine xtb_wsigint(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +../src/mctc/error.f90:78:30: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + 78 | subroutine xtb_wsigterm(signal) bind(c) | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:33: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:36: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:24: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:33: +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +[147/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_define.f90.o -c ../src/define.f90 +[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 +[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 +../src/xtb/data.f90:690:42: - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:30: + 690 | integer :: nElem, iZp, iSh, lAng, iKind + | 1 +Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] +../src/xtb/data.f90:619:35: - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:241:36: + 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +../src/xtb/data.f90:368:36: - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + 368 | subroutine writeInfo(self, unit, num) | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:27: +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 +../src/ptb/data.f90:277:39: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:30: + 277 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[151/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 +../src/mctc/mctc_init.F90:21:7: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:33: + 21 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 +../src/coulomb/ewald.f90:389:36: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:36: + 389 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:321:36: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + 321 | character(len=100) :: errorString | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:24: +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:239:36: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:241:24: + 239 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +[153/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 +../src/solv/ddcosmo/core.f90:803:6: - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pqn.f90.o -c ../src/pqn.f90 -../src/pqn.f90:60:18: + 803 | VS=cthe + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/solv/ddcosmo/core.f90:1395:48: - 60 | end function ncore - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/pqn.f90:37:37: + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1395:56: - 37 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 -../src/type/wignerseitzcell.f90:121:30: + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1395:64: - 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs - | 1 -Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] -../src/type/wignerseitzcell.f90:122:37: + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm3’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1242:38: - 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight - | 1 -Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] -[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 -../src/rmrottr.f90:97:25: + 1242 | real(wp) :: b, g1, g2, vvjk, tjk, f, xjk + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:38: - 97 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:26: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:18: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:41: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘fac’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:17: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:46: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:52: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:31: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘igrid’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:29: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:51: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:59: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:36: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘inear’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:167:21: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[157/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 -[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 -[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qsort.f90.o -c ../src/qsort.f90 -../src/qsort.f90:51:22: + 167 | integer :: istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:22: - 51 | integer :: i, j, ii + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl2.f90.o -c ../src/readl2.f90 -../src/readl2.f90:74:12: +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:66: - 74 | integer i,e,ty - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl.f90.o -c ../src/readl.f90 -../src/readl.f90:121:5: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘jnear’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:34: - 121 | 61 continue - | 1 -Warning: Label 61 at (1) defined but not used [-Wunused-label] -[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 -../src/shiftlp.f90:19:23: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘lnl’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:42: - 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/shiftlp.f90:64:11: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:66: - 64 | ex=xsave - | ^ -Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:49: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘swthr’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:55: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘xsave’ was declared here -../src/shiftlp.f90:65:11: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:48: - 65 | ey=ysave - | ^ -Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:55: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:52: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘ysave’ was declared here -../src/shiftlp.f90:66:11: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:59: - 66 | ez=zsave - | ^ -Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:61: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘xt’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1133:17: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘zsave’ was declared here -[163/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 -../src/solv/lebedev.f90:431:18: + 1133 | subroutine header(self) + | ^ +Warning: ‘header’ defined but not used [-Wunused-function] +../src/solv/ddcosmo/core.f90:1462:22: - 431 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:410:18: + 1462 | pure subroutine ddmkxi(self, s, xi) + | ^ +Warning: ‘ddmkxi’ defined but not used [-Wunused-function] +[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_onetri.f90.o -c ../src/onetri.f90 +../src/onetri.f90:59:68: - 410 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:390:18: + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/onetri.f90:58:60: - 390 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:373:18: + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_bfgs.f90.o -c ../src/bfgs.f90 +../src/bfgs.f90:131:37: - 373 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:358:18: + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:131:50: - 358 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:16: + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:131:44: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:18: + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:105:28: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:16: + 105 | subroutine powell(nat3,gnorm,grad,grado,dx,hess) + | 1 +Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] +../src/bfgs.f90:131:31: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:18: + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:37: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:16: + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:50: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:18: + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:44: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[164/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 -../src/xtb/gfn1.f90:710:27: + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:19: - 710 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:636:17: + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘ddot’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:20:26: - 636 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:33: + 20 | subroutine bfgs(nat3,gnorm,grad,grado,dx,hess) + | 1 +Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] +../src/bfgs.f90:48:31: - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:27: + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] +[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 +[157/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 +[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 +[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_locmode.f90.o -c ../src/locmode.f90 +../src/locmode.f90:22:26: - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:637:27: + 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/locmode.f90:32:49: - 637 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[165/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 -../src/pbc_tools.f90:407:15: + 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) + | 1 +Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:29: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:17: + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:42: - 407 | integer :: i,j,k - | 1 + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:19: - - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[166/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printmold.f90.o -c ../src/printmold.f90 -../src/printmold.f90:49:30: +../src/locmode.f90:29:57: - 49 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] -../src/printmold.f90:49:43: + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/locmode.f90:30:41: - 49 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -../src/printmold.f90:158:13: + 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) + | 1 +Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] +../src/locmode.f90:30:32: - 158 | real*8 dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:30: + 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) + | 1 +Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] +../src/locmode.f90:22:30: - 157 | integer i,j,k,icount,jcount,z,nmomax,nop + 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) | 1 -Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:43: +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/locmode.f90:41:17: - 157 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -[167/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmsd.f90.o -c ../src/rmsd.f90 -../src/rmsd.f90:64:32: + 41 | nvar=highest-6 + | ^ +Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] +../src/locmode.f90:29:50: - 64 | character*80 atmp1,atmp2,atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/rmsd.f90:68:17: + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | ^ +note: ‘highest’ was declared here +[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 +../src/mctc/lapack/trf.f90:393:47: - 68 | integer n,idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hlex.f90.o -c ../src/hlex.f90 -../src/hlex.f90:20:22: + 393 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +../src/mctc/lapack/trf.f90:362:47: - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/hlex.f90:20:45: + 362 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrbas.f90.o -c ../src/wrbas.f90 +../src/wrbas.f90:18:56: - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) - | 1 -Warning: Unused dummy argument ‘focc’ at (1) [-Wunused-dummy-argument] -../src/hlex.f90:37:30: + 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] +[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_born.f90.o -c ../src/solv/born.f90 +../src/solv/born.f90:141:34: - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/hlex.f90:37:25: + 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 + | 1 +Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:27: - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/hlex.f90:20:47: + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:33: - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -[169/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 -[170/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_slater.f90.o -c ../src/slater.f90 -[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmo.f90.o -c ../src/wrmo.f90 -../src/wrmo.f90:18:34: + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:39: - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/wrmo.f90:18:40: + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:305:48: - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] -[172/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 + 305 | dgj = -2.0_wp*rhab/ab+(rhab-lnab)*r1*r1 + | ^ +Warning: ‘r1’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/born.f90:141:38: + + 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 + | ^ +note: ‘r1’ was declared here +[163/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 +[164/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 +[165/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 +[166/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_charge_model.f90.o -c ../src/charge_model.f90 +[167/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 ../src/pseudodiag.f90:91:37: 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) @@ -3528,841 +3258,716 @@ 42 | integer:: m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[173/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 -[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_setparam.f90.o -c ../src/setparam.f90 -../src/setparam.f90:210:26: +[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 +[169/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 +../src/xtb/halogen.f90:47:20: - 210 | integer,private :: idum - | 1 -Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] -[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline2.f90.o -c ../src/spline2.f90 -[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_surfac.f.o -c ../src/surfac.f -../src/surfac.f:30:51: + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:47:17: - 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas - | 1 -Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable] -../src/surfac.f:30:62: + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:44:15: - 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -[177/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_timing.f90.o -c ../src/timing.f90 -[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrbas.f90.o -c ../src/wrbas.f90 -../src/wrbas.f90:18:56: + 44 | integer :: m,k,AA,B,X,ati,atj + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:33:26: - 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] -[179/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 -../src/wrgbw.f90:82:55: + 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/xtb/halogen.f90:47:25: - 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xhelp.f90.o -c ../src/xhelp.f90 -[181/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline3.f90.o -c ../src/spline3.f90 -../src/spline3.f90:151:27: + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:45:34: - 151 | integer ( kind = 4 ) info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 -[183/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_prmat.f90.o -c ../src/prmat.f90 -../src/prmat.f90:130:19: + 45 | real(wp) :: cc,r0ax,t13,t14,t16 + | 1 +Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] +[170/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 +[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hlex.f90.o -c ../src/hlex.f90 +../src/hlex.f90:20:22: - 130 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:149:14: + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/hlex.f90:20:45: - 149 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:162:14: + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + | 1 +Warning: Unused dummy argument ‘focc’ at (1) [-Wunused-dummy-argument] +../src/hlex.f90:37:30: - 162 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:163:16: + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/hlex.f90:37:25: - 163 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:175:14: + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/hlex.f90:20:47: - 175 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:188:17: + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +[172/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 +../src/wrgbw.f90:82:55: - 188 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:191:22: + 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +[173/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 +[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 +../src/solv/lebedev.f90:431:18: - 191 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:221:19: + 431 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:410:18: - 221 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:240:14: + 410 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:390:18: - 240 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:253:14: + 390 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:373:18: - 253 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:254:16: + 373 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:358:18: - 254 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:266:14: + 358 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:16: - 266 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:279:17: + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:18: - 279 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:282:22: + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:16: - 282 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:313:19: + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:18: - 313 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:332:14: + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:16: - 332 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:345:14: + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:18: - 345 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:346:16: + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 +../src/xtb/basisset.f90:322:12: - 346 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:358:14: + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:14: - 358 | 60 K2=K1+KK + 322 | integer i,j,k,l | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:371:17: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:16: - 371 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:374:22: + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:18: - 374 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:404:19: + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:40:19: - 404 | IF(M)10,10,80 + 40 | integer :: elem,valao | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:423:14: - - 423 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:436:14: - - 436 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:437:16: +Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:16: - 437 | 40 KD=KD+NKPB + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:449:14: +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:34: - 449 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:462:17: + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:37: - 462 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:465:22: + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘k2’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:78: - 465 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:116:4: + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + | 1 +Warning: Unused variable ‘npqr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:47: - 116 | 100 FORMAT('atoms : ',2X,6(4X,I4,2X)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -../src/prmat.f90:503:4: + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:82: - 503 | 100 format(' # : ',2x,6(4x,i4,2x)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -../src/prmat.f90:525:4: + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + | 1 +Warning: Unused variable ‘pqn’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:61: - 525 | 100 format(' # : ',2x,6(4x,i4,2x)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -[184/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 -../src/zmatpr.f90:29:17: + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘qi’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:44: - 29 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_thermo.f90.o -c ../src/thermo.f90 -../src/thermo.f90:254:72: + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:58: - 254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, & - | 1 -Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] -../src/thermo.f90:304:43: + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘zcnfr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:52: - 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot - | 1 -Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:26: + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘zqfr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:407:25: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] -../src/thermo.f90:80:36: + 407 | subroutine set_s_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) + | ^ +Warning: ‘set_s_function’ defined but not used [-Wunused-function] +../src/xtb/basisset.f90:450:25: - 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) - | 1 -Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] -../src/thermo.f90:116:43: + 450 | subroutine set_p_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) + | ^ +Warning: ‘set_p_function’ defined but not used [-Wunused-function] +[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 +../src/gfnff/frag_hess.f90:207:36: - 116 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot - | 1 -Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] -../src/thermo.f90:120:24: + 207 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/frag_hess.f90:483:19: - 120 | real(wp) :: wofrot,RT - | 1 -Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:37: + 43 | subroutine eigsort4(lab,ew,u) + | 2 +...... + 483 | subroutine eigsort4(lab,u,ew) + | 1 +Warning: INTENT mismatch in argument 'lab' between (1) and (2) +../src/gfnff/frag_hess.f90:415:0: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:32: + 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) + | 2 +...... + 415 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) + | +Warning: Rank mismatch in argument 'neighbours' (2/3) between (1) and (2) +../src/gfnff/frag_hess.f90:342:47: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:35:37: + 342 | integer :: i,j,ii,jj,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:88:43: - 35 | integer,allocatable :: ictdum(:,:) - | 1 -Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] -[186/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 -[187/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 -../src/mctc/math.f90:171:17: + 88 | integer :: assigned_to_frag(nspin) + | 1 +Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:514:24: - 171 | integer i, j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[188/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scanparam.f90.o -c ../src/scanparam.f90 + 514 | pure subroutine com(n,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[177/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scanparam.f90.o -c ../src/scanparam.f90 ../src/scanparam.f90:121:35: 121 | subroutine setup_constrain_pot(n,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[189/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_broyden.f90.o -c ../src/broyden.f90 -../src/broyden.f90:42:14: +[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 +../src/type/wignerseitzcell.f90:121:30: - 42 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/broyden.f90:62:18: + 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs + | 1 +Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] +../src/type/wignerseitzcell.f90:122:37: - 62 | real(wp) tmp(n) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getname.f90.o -c ../src/getname.f90 -[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qpot.f90.o -c ../src/qpot.f90 -../src/qpot.f90:202:48: + 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight + | 1 +Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] +[179/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 +[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 +../src/xtb/gfn1.f90:710:27: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/qpot.f90:200:13: + 710 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:636:17: - 200 | logical da - | 1 -Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:27: + 636 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:33: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:27: + + 635 | integer :: mShell, nPrim, lAng | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:18: +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:637:27: - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:26: + 637 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[181/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 +[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 +../src/solv/kernel.f90:731:31: - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:23: + 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp + | 1 +Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:677:30: - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:45: + 677 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:678:28: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:33: + 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:677:25: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:30: + 677 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:672:24: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + 672 | integer :: i, j, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:618:30: + + 618 | real(wp) :: aa, r2, gg, arg, bp | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:136:18: +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:618:34: - 136 | integer i,j,k,l,n - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:26: + 618 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:613:24: - 28 | character(80) fname,a80 + 613 | integer :: i, j, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:26: + + 527 | real(wp) :: gg,expa,aii,egb | 1 -Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] -../src/qpot.f90:26:33: +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:33: - 26 | integer i,j,k,nread,at(natoms) + 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/qpot.f90:29:13: - - 29 | logical ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:22: - - 28 | character(80) fname,a80 - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/qpot.f90:18:29: +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:525:33: - 18 | subroutine qpotini(natoms,iat,xyz) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -../src/qpot.f90:26:22: + 525 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:22: - 26 | integer i,j,k,nread,at(natoms) + 527 | real(wp) :: gg,expa,aii,egb | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/qpot.f90:27:26: +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:525:24: - 27 | real(wp) xyzf(3,natoms),rij(3) - | 1 -Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:17: + 525 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:17: - 57 | integer n,nn,j,nat,k,nfix + 527 | real(wp) :: gg,expa,aii,egb | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:23: - - 57 | integer n,nn,j,nat,k,nfix - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/qpot.f90:88:30: - - 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printout.f90.o -c ../src/printout.f90 -../src/printout.f90:74:19: +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:520:19: - 74 | real(wp) :: dum5 + 520 | integer :: i,j,k,nnj | 1 -Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] -../src/printout.f90:72:15: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:520:23: - 72 | integer :: i,l,err - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/printout.f90:59:32: + 520 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:526:52: - 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/printout.f90:59:51: + 526 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:24: - 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) - | 1 -Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] -../src/printout.f90:38:43: + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:28: - 38 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 -[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_makel.f90.o -c ../src/makel.f90 -[195/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shake_module.f90.o -c ../src/shake_module.f90 -../src/shake_module.f90:141:2: + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:20: - 141 | 99 ncons = nconsu - | 1 -Warning: Label 99 at (1) defined but not used [-Wunused-label] -../src/shake_module.f90:168:13: + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:423:26: - 168 | real(wp) r, dev,dist,denom - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:163:18: + 423 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:33: - 163 | real(wp) vel(3) - | 1 -Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:161:20: + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:421:33: - 161 | real(wp) virsh(3),tstep - | 1 -Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:50:19: + 421 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:416:19: - 50 | integer :: nbond + 416 | integer :: i,j,k,nnj | 1 -Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:89:15: - - 89 | if(at(jmin).eq.1) then - | ^ -Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shake_module.f90:53:30: - - 53 | integer :: iat,jat,i,j,jmin - | ^ -note: ‘jmin’ was declared here -[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lopt.f90.o -c ../src/lopt.f90 -../src/lopt.f90:235:9: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:416:23: - 235 | 200 continue - | 1 -Warning: Label 200 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:225:12: + 416 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:24: - 225 | 110 ij=ij+1 - | 1 -Warning: Label 110 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:215:20: + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:28: - 215 | 90 jl=jl+l - | 1 -Warning: Label 90 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:202:20: + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:20: - 202 | 70 jl=jl+l + 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1 -Warning: Label 70 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:161:17: - - 161 | 40 continue - | 1 -Warning: Label 40 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:139:17: - - 139 | 30 b=b+aqu*aux1**2-aux2**2 - | 1 -Warning: Label 30 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:102:8: - - 102 | 22 continue - | 1 -Warning: Label 22 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:100:11: - - 100 | 21 opn=opn+op(i,k)**2 - | 1 -Warning: Label 21 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:85:11: - - 85 | 20 d(i,i)=a1 - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:83:14: +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:311:54: - 83 | 10 d(j,i)=a0-accr*i+accr*i*j - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:39:18: + 311 | real(wp) :: dEdbri, dEdbrj, dG(3), ap, bp, dS(3, 3) + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:310:61: - 39 | integer :: auxi - | 1 -Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_io.f90.o -c ../src/freq/io.f90 -../src/freq/io.f90:81:30: + 310 | real(wp) :: vec(3), r2, r1, ab, arg1, arg16, qq, fgb, fgb2, dfgb, dfgb2, egb + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:36: - 81 | character(len=5) :: adum - | 1 -Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] -[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david2.f90.o -c ../src/david2.f90 -../src/david2.f90:250:35: + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:208:37: - 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david2.f90:241:42: + 208 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:210:23: - 241 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 - | 1 -Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] -../src/david2.f90:239:24: + 210 | real(wp) :: gg, expa + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:208:26: - 239 | integer iter,ineue(1),janf!,lun1,lun2 - | 1 -Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] -../src/david2.f90:239:29: + 208 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:210:17: - 239 | integer iter,ineue(1),janf!,lun1,lun2 - | 1 -Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] -../src/david2.f90:240:49: + 210 | real(wp) :: gg, expa + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:204:21: - 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu - | 1 -Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] -../src/david2.f90:250:52: + 204 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:204:26: - 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david2.f90:52:35: + 204 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:209:65: - 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david2.f90:45:42: + 209 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:25: - 45 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 - | 1 -Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] -../src/david2.f90:43:24: + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:30: - 43 | integer iter,ineue(1),janf,lun1,lun2 - | 1 -Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] -../src/david2.f90:43:29: + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:20: - 43 | integer iter,ineue(1),janf,lun1,lun2 - | 1 -Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] -../src/david2.f90:44:49: + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:36: - 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu - | 1 -Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] -../src/david2.f90:52:52: + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:100:37: - 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cube.f90.o -c ../src/cube.f90 -../src/cube.f90:223:40: + 100 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:101:40: - 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 + 101 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/cube.f90:38:41: +Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:100:32: - 38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis) - | 1 -Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument] -../src/cube.f90:63:23: + 100 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:96:21: - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/cube.f90:62:18: + 96 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:96:26: - 62 | real*8 thr,thr3,intcut,intcut2,boff - | 1 -Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:55: + 96 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:25: - 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/cube.f90:63:30: + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:30: - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:53: - - 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod - | 1 -Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] -[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lidep.f90.o -c ../src/lidep.f90 -../src/lidep.f90:520:49: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:520:27: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:534:15: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:44: +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:20: - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:45: + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +[183/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_splitparam.f90.o -c ../src/splitparam.f90 +../src/splitparam.f90:94:25: - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:534:45: + 94 | subroutine cmafrag(nat,at,xyz,r1,r2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/splitparam.f90:67:18: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:35: + 67 | real(wp) :: r,f,rco + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/splitparam.f90:66:20: - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:17: + 66 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[184/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 +../src/solv/ddcosmo/solver.f90:532:26: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:35: + 532 | integer :: iat, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:528:34: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:42: + 528 | real(wp) function hnorm(ddCosmo, n, x) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:509:32: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:53: + 509 | pure subroutine ldm1x(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:466:30: - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:473:48: + 466 | integer :: iat, ig, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:459:28: - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:473:26: + 459 | subroutine lstarx(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:425:26: - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + 425 | integer :: iat, istatus | 1 -Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:491:36: - - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:15: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:44: +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:418:24: - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:44: + 418 | subroutine lx(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:89:31: - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:487:45: + 89 | integer :: it, nmat, istatus, lenb + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:241:35: - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:35: + 241 | call makeb(n, nmat, ndiis, e, b) + | ^ +Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:75: - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:17: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘bmat.dim[0].ubound’ was declared here +../src/solv/ddcosmo/solver.f90:208:39: - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:35: + 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) + | ^ +Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:75: - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:42: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘bmat.dim[1].stride’ was declared here +../src/solv/ddcosmo/solver.f90:140:56: - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:491:46: + 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) + | ^ +Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:52: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[0].ubound’ was declared here +../src/solv/ddcosmo/solver.f90:140:56: - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:433:20: + 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) + | ^ +Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 433 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lidep.f90:433:22: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[1].stride’ was declared here +../src/solv/ddcosmo/solver.f90:208:36: - 433 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/lidep.f90:423:31: + 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) + | ^ +Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) - | 1 -Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:364:24: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[1].ubound’ was declared here +[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_input.F90.o -c ../src/solv/input.F90 +../src/solv/input.F90:96:0: - 364 | integer :: i,j,imax - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/lidep.f90:364:19: + 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & + | +Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] +[186/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 +[187/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 +[188/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 +[189/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 +[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 +../src/mctc/math.f90:171:17: - 364 | integer :: i,j,imax - | 1 + 171 | integer i, j + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:173:16: - - 173 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:177:34: - - 177 | real(wp),allocatable :: P(:,:),P2(:,:) - | 1 -Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] -../src/lidep.f90:177:42: - - 177 | real(wp),allocatable :: P(:,:),P2(:,:) - | 1 -Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:19: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:25: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:27: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readin.f90.o -c ../src/readin.f90 -../src/readin.f90:337:31: - - 337 | subroutine readlog(fname,nat,at,xyz,nstruc) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/readin.f90:348:26: +[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_broyden.f90.o -c ../src/broyden.f90 +../src/broyden.f90:42:14: - 348 | real(wp) :: floats(3),f - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:18: + 42 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/broyden.f90:62:18: - 350 | integer :: j,k,cs,cf,ncheck + 62 | real(wp) tmp(n) | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:31: - - 350 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] -../src/readin.f90:292:21: - - 292 | integer :: i,j,k,l,err - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 -../src/mctc/linalg.f90:232:109: +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_makel.f90.o -c ../src/makel.f90 +[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 +../src/axis_trafo.f90:369:5: - 21 | use xtb_mctc_blas - | 2 -...... - 232 | call dgemm('t','n',ibsize,ncol,m,1.0_dp,darray(1,jstrt),ndim,darray(1,istrt),ndim,0.0_dp,smat,ibsize) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/mctc/linalg.f90:306:34: + 369 | 80 evec(j,1)=-evec(j,1) + | 1 +Warning: Label 80 at (1) defined but not used [-Wunused-label] +../src/axis_trafo.f90:305:34: - 306 | real(dp),allocatable :: temp(:) + 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/mctc/linalg.f90:271:34: +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:206:30: - 271 | real(sp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_splitparam.f90.o -c ../src/splitparam.f90 -../src/splitparam.f90:94:25: + 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:115:28: - 94 | subroutine cmafrag(nat,at,xyz,r1,r2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/splitparam.f90:67:18: + 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:21:27: - 67 | real(wp) :: r,f,rco - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/splitparam.f90:66:20: + 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_setparam.f90.o -c ../src/setparam.f90 +../src/setparam.f90:210:26: - 66 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aespot.f90.o -c ../src/aespot.f90 + 210 | integer,private :: idum + | 1 +Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] +[195/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getname.f90.o -c ../src/getname.f90 +[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aespot.f90.o -c ../src/aespot.f90 ../src/aespot.f90:22:43: 22 | integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/) @@ -4763,565 +4368,665 @@ 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 -[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_filetools.F90.o -c ../src/filetools.F90 -[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david.f.o -c ../src/david.f -../src/david.f:653:17: +[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printout.f90.o -c ../src/printout.f90 +../src/printout.f90:74:19: - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:653:21: + 74 | real(wp) :: dum5 + | 1 +Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] +../src/printout.f90:72:15: - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:328:17: + 72 | integer :: i,l,err + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/printout.f90:59:32: - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:328:21: + 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/printout.f90:59:51: - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:60:36: + 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) + | 1 +Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] +../src/printout.f90:38:43: - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:60:53: + 38 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 +../src/mctc/linalg.f90:232:109: - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:385:36: + 21 | use xtb_mctc_blas + | 2 +...... + 232 | call dgemm('t','n',ibsize,ncol,m,1.0_dp,darray(1,jstrt),ndim,darray(1,istrt),ndim,0.0_dp,smat,ibsize) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/mctc/linalg.f90:306:34: - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:385:53: + 306 | real(dp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/mctc/linalg.f90:271:34: - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:54:72: + 271 | real(sp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_geosum.f90.o -c ../src/geosum.f90 +../src/geosum.f90:34:22: - 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/david.f:379:72: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:16: - 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[208/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 -../src/axis_trafo.f90:369:5: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:28: - 369 | 80 evec(j,1)=-evec(j,1) - | 1 -Warning: Label 80 at (1) defined but not used [-Wunused-label] -../src/axis_trafo.f90:305:34: + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:35:26: - 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) + 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:26: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:34: + + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:206:30: +Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:13: - 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:115:28: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:20: - 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:24: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:28: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:21:27: +Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] +[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lopt.f90.o -c ../src/lopt.f90 +../src/lopt.f90:235:9: - 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 -../src/xtb/basisset.f90:322:12: + 235 | 200 continue + | 1 +Warning: Label 200 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:225:12: - 322 | integer i,j,k,l + 225 | 110 ij=ij+1 | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:14: +Warning: Label 110 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:215:20: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:16: + 215 | 90 jl=jl+l + | 1 +Warning: Label 90 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:202:20: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:18: + 202 | 70 jl=jl+l + | 1 +Warning: Label 70 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:161:17: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:40:19: + 161 | 40 continue + | 1 +Warning: Label 40 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:139:17: - 40 | integer :: elem,valao - | 1 -Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:16: + 139 | 30 b=b+aqu*aux1**2-aux2**2 + | 1 +Warning: Label 30 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:102:8: - 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:34: + 102 | 22 continue + | 1 +Warning: Label 22 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:100:11: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:37: + 100 | 21 opn=opn+op(i,k)**2 + | 1 +Warning: Label 21 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:85:11: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘k2’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:78: + 85 | 20 d(i,i)=a1 + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:83:14: - 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn - | 1 -Warning: Unused variable ‘npqr’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:47: + 83 | 10 d(j,i)=a0-accr*i+accr*i*j + | 1 +Warning: Label 10 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:39:18: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:82: + 39 | integer :: auxi + | 1 +Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] +[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qpot.f90.o -c ../src/qpot.f90 +../src/qpot.f90:202:48: - 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn - | 1 -Warning: Unused variable ‘pqn’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:61: + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/qpot.f90:200:13: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘qi’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:44: + 200 | logical da + | 1 +Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:27: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:58: + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:18: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘zcnfr’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:52: + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:26: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘zqfr’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:407:25: + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:23: - 407 | subroutine set_s_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) - | ^ -Warning: ‘set_s_function’ defined but not used [-Wunused-function] -../src/xtb/basisset.f90:450:25: + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:45: - 450 | subroutine set_p_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) - | ^ -Warning: ‘set_p_function’ defined but not used [-Wunused-function] -[210/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 -[211/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_embedding.f90.o -c ../src/embedding.f90 -../src/embedding.f90:269:17: + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:33: - 269 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/embedding.f90:66:30: + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:30: - 66 | subroutine read_pcem(iunit,env,pcem,jData) + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intgrad.f90.o -c ../src/intgrad.f90 -../src/intgrad.f90:1300:25: +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:136:18: - 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1303:19: + 136 | integer i,j,k,l,n + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:26: - 1303 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1307:48: + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] +../src/qpot.f90:26:33: - 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly - | 1 -Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1307:38: + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/qpot.f90:29:13: - 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly - | 1 -Warning: Unused variable ‘hii’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1307:43: + 29 | logical ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:22: - 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly - | 1 -Warning: Unused variable ‘hjj’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1299:29: + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/qpot.f90:18:29: - 1299 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk + 18 | subroutine qpotini(natoms,iat,xyz) | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1304:65: +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +../src/qpot.f90:26:22: - 1304 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax - | 1 -Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1307:33: + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/qpot.f90:27:26: - 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly - | 1 -Warning: Unused variable ‘km’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1299:18: + 27 | real(wp) xyzf(3,natoms),rij(3) + | 1 +Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:17: - 1299 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1265:57: + 57 | integer n,nn,j,nat,k,nfix + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:23: - 1265 | subroutine sdqint_gpu(nShell, angShell, nat, at, nbf, nao, xyz, trans, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:1265:52: + 57 | integer n,nn,j,nat,k,nfix + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/qpot.f90:88:30: - 1265 | subroutine sdqint_gpu(nShell, angShell, nat, at, nbf, nao, xyz, trans, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:1303:27: + 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) + | 1 +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david2.f90.o -c ../src/david2.f90 +../src/david2.f90:250:35: - 1303 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1307:56: + 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david2.f90:241:42: - 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly - | 1 -Warning: Unused variable ‘shpoly’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1300:16: + 241 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 + | 1 +Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] +../src/david2.f90:239:24: - 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1307:29: + 239 | integer iter,ineue(1),janf!,lun1,lun2 + | 1 +Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] +../src/david2.f90:239:29: - 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly + 239 | integer iter,ineue(1),janf!,lun1,lun2 | 1 -Warning: Unused variable ‘zetaij’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1307:17: +Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] +../src/david2.f90:240:49: - 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly - | 1 -Warning: Unused variable ‘zi’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1307:21: + 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu + | 1 +Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] +../src/david2.f90:250:52: - 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly - | 1 -Warning: Unused variable ‘zj’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1208:45: + 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david2.f90:52:35: - 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) - | 1 -Warning: Unused dummy argument ‘alpi’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:1208:50: + 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david2.f90:45:42: - 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) - | 1 -Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:1208:40: + 45 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 + | 1 +Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] +../src/david2.f90:43:24: - 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) - | 1 -Warning: Unused dummy argument ‘c’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:1070:52: + 43 | integer iter,ineue(1),janf,lun1,lun2 + | 1 +Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] +../src/david2.f90:43:29: - 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + 43 | integer iter,ineue(1),janf,lun1,lun2 + | 1 +Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] +../src/david2.f90:44:49: + + 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu + | 1 +Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] +../src/david2.f90:52:52: + + 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1075:19: +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intmodes.f90.o -c ../src/intmodes.f90 +../src/intmodes.f90:897:26: - 1075 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1069:14: + 897 | pure subroutine cma(nat,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:275:18: - 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1069:17: + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:275:33: - 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1069:20: + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:264:33: - 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1070:43: + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + | 1 +Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:264:40: - 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1074:27: + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:276:16: - 1074 | real(wp) ra(3),rb(3),f1,f2,point(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1074:30: + 276 | real(wp) :: r,sum3(3),one + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:106:21: - 1074 | real(wp) ra(3),rb(3),f1,f2,point(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:14: + 106 | subroutine bzmat(n,at,xyzin,bmat) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:117:23: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:38: + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:29: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:41: + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:26: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:35: + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:37:28: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:44: + 37 | integer k,j,kl,l,lend,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:36:16: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:47: + 36 | real(wp) norm + | 1 +Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] +[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lidep.f90.o -c ../src/lidep.f90 +../src/lidep.f90:520:49: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘km’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:18: + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:520:27: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:29: + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:534:15: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:20: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:44: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:50: + 536 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:45: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:53: + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:534:45: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1067:32: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:35: - 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1035:44: + 536 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:17: - 1035 | subroutine sdqint(nShell,angShell,nat,at,nbf,nao,xyz,intcut,caoshell,saoshell, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:1075:27: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:35: - 1075 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1070:18: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:42: - 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1070:21: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:53: - 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1069:34: + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:473:48: - 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1069:30: + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:473:26: - 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1069:25: + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:491:36: - 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1070:15: + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:15: - 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1068:36: +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:44: - 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1068:42: + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:44: - 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1070:27: + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:487:45: - 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1070:30: + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:35: - 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1070:33: + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:17: - 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1070:36: + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:35: - 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1070:41: + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:42: - 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1068:26: + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:491:46: - 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1068:31: + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:52: - 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:433:20: + + 433 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:433:22: + + 433 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lidep.f90:423:31: + + 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) | 1 -Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:1070:24: +Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:364:24: - 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + 364 | integer :: i,j,imax | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:974:48: +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/lidep.f90:364:19: - 974 | real(wp) :: rij(3),rp(3),rij2,alpi,alpj,ci,cj,cc,kab,t(0:8) - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:898:48: + 364 | integer :: i,j,imax + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:173:16: - 898 | real(wp) :: rij(3),rp(3),rij2,alpi,alpj,ci,cj,cc,kab,t(0:8) - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:823:42: + 173 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:177:34: - 823 | real(wp) :: rij(3),rij2,alpi,alpj,ci,cj,cc,kab,rp(3),t(0:8) + 177 | real(wp),allocatable :: P(:,:),P2(:,:) + | 1 +Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] +../src/lidep.f90:177:42: + + 177 | real(wp),allocatable :: P(:,:),P2(:,:) | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:802:78: +Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:19: - 802 | pure subroutine get_grad_overlap(icao,jcao,naoi,naoj,ishtyp,jshtyp,ri,rj,point,intcut, & - | 1 -Warning: Unused dummy argument ‘point’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:751:42: + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:25: - 751 | real(wp) :: rij(3),rij2,alpi,alpj,ci,cj,cc,kab,rp(3),t(0:8) - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:607:56: + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:27: - 607 | pure subroutine multipole_grad_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d, ds3d) - | 1 -Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:557:50: + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shake_module.f90.o -c ../src/shake_module.f90 +../src/shake_module.f90:141:2: - 557 | pure subroutine overlap_grad_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d, ds3d) - | 1 -Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:509:47: + 141 | 99 ncons = nconsu + | 1 +Warning: Label 99 at (1) defined but not used [-Wunused-label] +../src/shake_module.f90:168:13: - 509 | pure subroutine multipole_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d) - | 1 -Warning: Unused dummy argument ‘ai’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:509:51: + 168 | real(wp) r, dev,dist,denom + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:163:18: - 509 | pure subroutine multipole_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d) - | 1 -Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:474:41: + 163 | real(wp) vel(3) + | 1 +Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:161:20: - 474 | pure subroutine overlap_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d) - | 1 -Warning: Unused dummy argument ‘ai’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:474:45: + 161 | real(wp) virsh(3),tstep + | 1 +Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:50:19: - 474 | pure subroutine overlap_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d) - | 1 -Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] -../src/intgrad.f90:485:15: + 50 | integer :: nbond + | 1 +Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:89:15: - 485 | integer :: i, j, k, l - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:485:18: + 89 | if(at(jmin).eq.1) then + | ^ +Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shake_module.f90:53:30: - 485 | integer :: i, j, k, l + 53 | integer :: iat,jat,i,j,jmin + | ^ +note: ‘jmin’ was declared here +[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readin.f90.o -c ../src/readin.f90 +../src/readin.f90:337:31: + + 337 | subroutine readlog(fname,nat,at,xyz,nstruc) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/readin.f90:348:26: + + 348 | real(wp) :: floats(3),f + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/readin.f90:350:18: + + 350 | integer :: j,k,cs,cf,ncheck | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:386:15: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/readin.f90:350:31: - 386 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:361:15: + 350 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] +../src/readin.f90:292:21: - 361 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:270:15: + 292 | integer :: i,j,k,l,err + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 +[208/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 +[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cube.f90.o -c ../src/cube.f90 +../src/cube.f90:223:40: - 270 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:239:15: + 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/cube.f90:38:41: - 239 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/intgrad.f90:168:20: + 38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis) + | 1 +Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument] +../src/cube.f90:63:23: - 168 | integer ii,jj,m,n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_esp.f.o -c ../src/esp.f + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/cube.f90:62:18: + + 62 | real*8 thr,thr3,intcut,intcut2,boff + | 1 +Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:55: + + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/cube.f90:63:30: + + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:53: + + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] +[210/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_filetools.F90.o -c ../src/filetools.F90 +[211/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_io.f90.o -c ../src/freq/io.f90 +../src/freq/io.f90:81:30: + + 81 | character(len=5) :: adum + | 1 +Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] +[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_esp.f.o -c ../src/esp.f ../src/esp.f:404:17: 404 | integer i,j,k,nbin,bin(10) @@ -5437,58 +5142,191 @@ 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_geosum.f90.o -c ../src/geosum.f90 -../src/geosum.f90:34:22: +[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 +../src/sphereparam.f90:838:24: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:16: + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:838:35: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:28: + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:838:38: - 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:789:24: + + 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:789:38: + + 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:684:39: + + 684 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:650:40: + + 650 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:616:40: + + 616 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:559:47: + + 559 | subroutine logfermi_cavity_sandwich_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:503:47: + + 503 | subroutine logfermi_cavity_sandwich_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:450:46: + + 450 | subroutine logfermi_cavity_sandwich_all(nat,at,xyz,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:417:37: + + 417 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:381:38: + + 381 | subroutine logfermi_cavity_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:345:38: + + 345 | subroutine logfermi_cavity_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:161:28: + + 161 | subroutine getsphererad(n,at,xyz) | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/geosum.f90:35:26: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:167:21: - 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:26: + 167 | real(wp) :: dum(3),rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:22: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:34: + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:16: - 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 - | 1 -Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:13: + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:18: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:20: + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:20: - 31 | real*8 brad,r,xxx,yyy,zzz,avv + 168 | real(wp) :: x,y,z,f,rr,r | 1 -Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:24: +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david.f.o -c ../src/david.f +../src/david.f:653:17: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:28: + 653 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:653:21: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] -[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 + 653 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:328:17: + + 328 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:328:21: + + 328 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:60:36: + + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:60:53: + + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:385:36: + + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:385:53: + + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:54:72: + + 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 + | ^ +Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/david.f:379:72: + + 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 + | ^ +Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] +[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_embedding.f90.o -c ../src/embedding.f90 +../src/embedding.f90:269:17: + + 269 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/embedding.f90:66:30: + + 66 | subroutine read_pcem(iunit,env,pcem,jData) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 +../src/wrmodef.f90:37:37: + + 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + | 1 +Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:37:40: + + 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + | 1 +Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:30:21: + + 30 | real(wp) :: norm,w + | 1 +Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:18:37: + + 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) + | 1 +Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] +[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 ../src/metadynamic.f90:195:41: 195 | subroutine set_metadynamic(metavar,nat,at,xyz) @@ -5534,7 +5372,7 @@ 126 | integer :: ii, nn, mm, cc, stat, unit | ^ note: ‘unit’ declared here -[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 +[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 ../src/solv/cosmo.f90:835:41: 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) @@ -5710,68 +5548,388 @@ 247 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intmodes.f90.o -c ../src/intmodes.f90 -../src/intmodes.f90:897:26: +[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intgrad.f90.o -c ../src/intgrad.f90 +../src/intgrad.f90:1300:25: - 897 | pure subroutine cma(nat,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:275:18: + 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1303:19: - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:275:33: + 1303 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1307:48: - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:264:33: + 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly + | 1 +Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1307:38: - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly + | 1 +Warning: Unused variable ‘hii’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1307:43: + + 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly + | 1 +Warning: Unused variable ‘hjj’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1299:29: + + 1299 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1304:65: + + 1304 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax + | 1 +Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1307:33: + + 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 -Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:264:40: +Warning: Unused variable ‘km’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1299:18: - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:276:16: + 1299 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1265:57: - 276 | real(wp) :: r,sum3(3),one + 1265 | subroutine sdqint_gpu(nShell, angShell, nat, at, nbf, nao, xyz, trans, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:1265:52: + + 1265 | subroutine sdqint_gpu(nShell, angShell, nat, at, nbf, nao, xyz, trans, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:1303:27: + + 1303 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1307:56: + + 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly + | 1 +Warning: Unused variable ‘shpoly’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1300:16: + + 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:106:21: +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1307:29: - 106 | subroutine bzmat(n,at,xyzin,bmat) + 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly + | 1 +Warning: Unused variable ‘zetaij’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1307:17: + + 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly + | 1 +Warning: Unused variable ‘zi’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1307:21: + + 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:117:23: +Warning: Unused variable ‘zj’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1208:45: - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:117:29: + 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) + | 1 +Warning: Unused dummy argument ‘alpi’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:1208:50: - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) + | 1 +Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:1208:40: + + 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) + | 1 +Warning: Unused dummy argument ‘c’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:1070:52: + + 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1075:19: + + 1075 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1069:14: + + 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1069:17: + + 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1069:20: + + 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1070:43: + + 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1074:27: + + 1074 | real(wp) ra(3),rb(3),f1,f2,point(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1074:30: + + 1074 | real(wp) ra(3),rb(3),f1,f2,point(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:14: + + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:38: + + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:41: + + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:35: + + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:44: + + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:47: + + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij + | 1 +Warning: Unused variable ‘km’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:18: + + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:29: + + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:117:26: +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:20: - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:50: + + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:53: + + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1067:32: + + 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1035:44: + + 1035 | subroutine sdqint(nShell,angShell,nat,at,nbf,nao,xyz,intcut,caoshell,saoshell, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:1075:27: + + 1075 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1070:18: + + 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1070:21: + + 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1069:34: + + 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1069:30: + + 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1069:25: + + 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1070:15: + + 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1068:36: + + 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1068:42: + + 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1070:27: + + 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1070:30: + + 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1070:33: + + 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1070:36: + + 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1070:41: + + 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1068:26: + + 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:37:28: +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1068:31: - 37 | integer k,j,kl,l,lend,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:36:16: + 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:1070:24: - 36 | real(wp) norm - | 1 -Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 + 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:974:48: + + 974 | real(wp) :: rij(3),rp(3),rij2,alpi,alpj,ci,cj,cc,kab,t(0:8) + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:898:48: + + 898 | real(wp) :: rij(3),rp(3),rij2,alpi,alpj,ci,cj,cc,kab,t(0:8) + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:823:42: + + 823 | real(wp) :: rij(3),rij2,alpi,alpj,ci,cj,cc,kab,rp(3),t(0:8) + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:802:78: + + 802 | pure subroutine get_grad_overlap(icao,jcao,naoi,naoj,ishtyp,jshtyp,ri,rj,point,intcut, & + | 1 +Warning: Unused dummy argument ‘point’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:751:42: + + 751 | real(wp) :: rij(3),rij2,alpi,alpj,ci,cj,cc,kab,rp(3),t(0:8) + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:607:56: + + 607 | pure subroutine multipole_grad_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d, ds3d) + | 1 +Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:557:50: + + 557 | pure subroutine overlap_grad_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d, ds3d) + | 1 +Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:509:47: + + 509 | pure subroutine multipole_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d) + | 1 +Warning: Unused dummy argument ‘ai’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:509:51: + + 509 | pure subroutine multipole_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d) + | 1 +Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:474:41: + + 474 | pure subroutine overlap_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d) + | 1 +Warning: Unused dummy argument ‘ai’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:474:45: + + 474 | pure subroutine overlap_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d) + | 1 +Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] +../src/intgrad.f90:485:15: + + 485 | integer :: i, j, k, l + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:485:18: + + 485 | integer :: i, j, k, l + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:386:15: + + 386 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:361:15: + + 361 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:270:15: + + 270 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:239:15: + + 239 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/intgrad.f90:168:20: + + 168 | integer ii,jj,m,n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 ../src/solv/cpx.F90:115:31: 115 | subroutine print_cpcmx(self,verbose) @@ -5837,108 +5995,101 @@ 55 | subroutine setup_cpcmx(self, env, solvent) | 1 Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 -../src/sphereparam.f90:838:24: - - 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:838:35: - - 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:838:38: - - 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:789:24: +[221/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 +../src/type/molecule.f90:738:16: - 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:789:38: + 738 | integer :: i,iat + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:688:23: - 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:684:39: + 688 | integer :: iat,info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:61: - 684 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:650:40: + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:52: - 650 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:616:40: + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:27: - 616 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:559:47: + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:226:32: - 559 | subroutine logfermi_cavity_sandwich_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:503:47: + 226 | integer, allocatable :: id(:) + | 1 +Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:32: - 503 | subroutine logfermi_cavity_sandwich_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:450:46: + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:22: - 450 | subroutine logfermi_cavity_sandwich_all(nat,at,xyz,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:417:37: + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:227:54: - 417 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:381:38: + 227 | character(len=symbolLength), allocatable :: sTmp(:) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:646:0: - 381 | subroutine logfermi_cavity_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:345:38: + 646 | pure function molecular_mass(self) result(molmass) + | +Warning: ‘molecular_mass’ defined but not used [-Wunused-function] +../src/type/molecule.f90:566:63: - 345 | subroutine logfermi_cavity_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:161:28: + 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/molecule.f90:571:37: - 161 | subroutine getsphererad(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:167:21: + 571 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[222/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 +[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coffee.f90.o -c ../src/coffee.f90 +[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 +../src/io/reader/genformat.f90:45:41: - 167 | real(wp) :: dum(3),rx,ry,rz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:22: + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | 1 +Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:43:40: - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:16: + 43 | character(len=:), allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:50:7: - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:18: + 50 | if (error /= 0) then + | ^ +Warning: ‘error’ is used uninitialized [-Wuninitialized] +../src/io/reader/genformat.f90:45:19: - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:20: + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | ^ +note: ‘error’ declared here +[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 +[226/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 +[227/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_utils.f90.o -c ../src/api/utils.f90 +../src/api/utils.f90:57:72: - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 + 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char + | 1 +Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] +[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 +[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_detrotra.f90.o -c ../src/detrotra.f90 +[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 ../src/solv/gbsa.f90:1136:18: 1136 | integer :: i,j @@ -6249,97 +6400,7 @@ 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[221/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 -../src/type/molecule.f90:738:16: - - 738 | integer :: i,iat - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:688:23: - - 688 | integer :: iat,info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:61: - - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:52: - - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:27: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:226:32: - - 226 | integer, allocatable :: id(:) - | 1 -Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:32: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:22: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:227:54: - - 227 | character(len=symbolLength), allocatable :: sTmp(:) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:646:0: - - 646 | pure function molecular_mass(self) result(molmass) - | -Warning: ‘molecular_mass’ defined but not used [-Wunused-function] -../src/type/molecule.f90:566:63: - - 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/molecule.f90:571:37: - - 571 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[222/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_utils.f90.o -c ../src/api/utils.f90 -../src/api/utils.f90:57:72: - - 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char - | 1 -Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] -[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 -../src/io/reader/genformat.f90:45:41: - - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:43:40: - - 43 | character(len=:), allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:50:7: - - 50 | if (error /= 0) then - | ^ -Warning: ‘error’ is used uninitialized [-Wuninitialized] -../src/io/reader/genformat.f90:45:19: - - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | ^ -note: ‘error’ declared here -[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 -[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 -[226/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 +[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 ../src/io/reader/orca.f90:50:41: 50 | integer :: error, ndim, ii, jj, jbatch, iline @@ -6350,31 +6411,6 @@ 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[227/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 -[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coffee.f90.o -c ../src/coffee.f90 -[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 -[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 -../src/wrmodef.f90:37:37: - - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 - | 1 -Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:37:40: - - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 - | 1 -Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:30:21: - - 30 | real(wp) :: norm,w - | 1 -Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:18:37: - - 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) - | 1 -Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] -[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_detrotra.f90.o -c ../src/detrotra.f90 [232/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 ../src/io/writer/turbomole.f90:157:18: @@ -6426,22 +6462,26 @@ 152 | real(wp), allocatable :: h(:, :) | ^ note: ‘h’ declared here -[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader.f90.o -c ../src/io/reader.f90 -[234/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 -[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 +[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 ../src/generate_wsc.f90:32:24: 32 | integer :: ii,jj,ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_project.f90.o -c ../src/freq/project.f90 -[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer.f90.o -c ../src/io/writer.f90 +[234/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 +[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer.f90.o -c ../src/io/writer.f90 ../src/io/writer.f90:36:66: 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) | 1 Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] -[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 +[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_project.f90.o -c ../src/freq/project.f90 +[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader.f90.o -c ../src/io/reader.f90 +[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 +[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 +[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 +[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_data.f90.o -c ../src/iff/data.f90 +[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 ../src/lbfgs_anc/lbfgs.f90:161:25: 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) @@ -6457,10 +6497,7 @@ 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 -[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 -[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_data.f90.o -c ../src/iff/data.f90 -[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_anc.f90.o -c ../src/type/anc.f90 +[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_anc.f90.o -c ../src/type/anc.f90 ../src/type/anc.f90:365:84: 20 | use xtb_mctc_blas @@ -6499,9 +6536,21 @@ 225 | subroutine generate_anc_packed(self,xyz,hess,pr) | ^ Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 [244/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 -[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_param.f90.o -c ../src/docking/param.f90 +[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_topology.f90.o -c ../src/topology.f90 +../src/topology.f90:137:17: + + 137 | integer :: iat, neigh + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 +../src/xtb/repulsion.F90:186:41: + + 186 | real(wp) :: alpha, zeff, kExp, cutoff2 + | 1 +Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] +[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_data.f90.o -c ../src/type/data.f90 +[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_param.f90.o -c ../src/docking/param.f90 ../src/docking/param.f90:1016:41: 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 @@ -6662,34 +6711,9 @@ 1233 | end module xtb_docking_param | ^ note: ‘__var_7_mmb’ declared here -[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_topology.f90.o -c ../src/topology.f90 -../src/topology.f90:137:17: - - 137 | integer :: iat, neigh - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_data.f90.o -c ../src/type/data.f90 -[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 -[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 -../src/xtb/repulsion.F90:186:41: - - 186 | real(wp) :: alpha, zeff, kExp, cutoff2 - | 1 -Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_model.f90.o -c ../src/solv/model.f90 -../src/solv/model.f90:187:19: - - 187 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 -[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 -../src/type/coulomb.f90:177:21: - - 177 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 +[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 +[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 +[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 ../src/gfnff/neighbor.f90:604:33: 604 | integer :: i,j,s,k,kk, lin @@ -6730,68 +6754,19 @@ 144 | real(wp) :: sh | ^ note: ‘sh’ was declared here -[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 -../src/type/calculator.f90:179:66: - - 179 | polgrad(1, ii) = (alphar(1, 1) - alphal(1, 1)) * step2 - | ^ -Warning: ‘alphar[0]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[0]’ was declared here -../src/type/calculator.f90:180:66: - - 180 | polgrad(2, ii) = (alphar(1, 2) - alphal(1, 2)) * step2 - | ^ -Warning: ‘alphar[3]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[3]’ was declared here -../src/type/calculator.f90:181:66: - - 181 | polgrad(3, ii) = (alphar(2, 2) - alphal(2, 2)) * step2 - | ^ -Warning: ‘alphar[4]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[4]’ was declared here -../src/type/calculator.f90:182:66: - - 182 | polgrad(4, ii) = (alphar(1, 3) - alphal(1, 3)) * step2 - | ^ -Warning: ‘alphar[6]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[6]’ was declared here -../src/type/calculator.f90:183:66: - - 183 | polgrad(5, ii) = (alphar(2, 3) - alphal(2, 3)) * step2 - | ^ -Warning: ‘alphar[7]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[7]’ was declared here -../src/type/calculator.f90:184:66: +[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_model.f90.o -c ../src/solv/model.f90 +../src/solv/model.f90:187:19: - 184 | polgrad(6, ii) = (alphar(3, 3) - alphal(3, 3)) * step2 - | ^ -Warning: ‘alphar[8]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: + 187 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 +../src/type/coulomb.f90:177:21: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[8]’ was declared here -[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 + 177 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 ../src/disp/ncoord.f90:1041:34: 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) @@ -6862,417 +6837,150 @@ 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 -../src/constrain_param.f90:1569:19: +[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iniq.f90.o -c ../src/iniq.f90 +[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 +../src/gfnff/gfnff_param.f90:356:31: - 1569 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1567:18: + 356 | subroutine gfnff_set_param(n, gen, param) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 +../src/disp/dftd3.f90:745:60: - 1567 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1568:19: + 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:723:42: - 1568 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1570:19: + 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:693:27: - 1570 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:40: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:32: - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1535:19: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:63: - 1535 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1538:16: + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:54: - 1538 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:46: + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:58: - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1538:18: + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:47: - 1538 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1536:19: + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:17: - 1536 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1537:24: + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:24: - 1537 | integer :: list(nat),nlist + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1537:30: - - 1537 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:50: - - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1426:20: - - 1426 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1408:51: - - 1408 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1361:38: - - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1377:19: - - 1377 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1381:16: - - 1381 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1361:44: - - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1381:18: +Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:40: - 1381 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1378:19: + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:34: - 1378 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1379:20: + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:17: - 1379 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1361:48: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:36: - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1314:41: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:41: - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + 693 | integer :: iat, jat, ati, atj, ij, img | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1330:19: - - 1330 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1334:16: - - 1334 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1314:47: - - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1334:18: - - 1334 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1331:19: - - 1331 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1332:20: +Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:22: - 1332 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1314:51: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:25: - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1243:19: + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:37: - 1243 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1245:34: + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:21: - 1245 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1229:48: + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:33: - 1229 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1151:39: + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:50: - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1164:19: + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:41: - 1164 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1151:45: + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:45: - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1165:19: - - 1165 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1151:49: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:963:29: +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:484:29: - 963 | real(wp) :: ddum,darray(3),min_z,max_z + 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & | 1 -Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:949:44: - - 949 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:964:19: - - 964 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:860:19: - - 860 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:408:20: - - 408 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:293:19: - - 293 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:288:16: - - 288 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:291:20: - - 291 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:272:47: - - 272 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:125:19: - - 125 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:120:15: - - 120 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:122:16: - - 122 | integer :: ic - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:123:16: - - 123 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:116:38: - - 116 | character(len=:),allocatable :: key - | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:118:42: - - 118 | character(len=:),allocatable :: newname - | 1 -Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:117:38: +Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:393:38: - 117 | character(len=:),allocatable :: val + 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_single.f90.o -c ../src/single.f90 -../src/single.f90:43:50: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:16: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:46: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:24: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/single.f90:48:24: - - 48 | type(tb_pcem) :: pcem - | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_vertical.f90.o -c ../src/vertical.f90 -[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90 -../src/tblite/calculator.F90:311:36: +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:72:36: - 311 | subroutine writeInfo(self, unit, mol) + 72 | integer :: iat, ati, iref, icount | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:311:25: - - 311 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:311:31: - - 311 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:42: - - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:14: - - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:24: - - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:38: - - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:37: - - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:54: - - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:63: - - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:27: - - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:31: - - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:47: - - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:52: - - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:41: - - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:108:52: - - 108 | subroutine newTBLiteCalculator(env, mol, calc, input) - | 1 -Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:108:39: - - 108 | subroutine newTBLiteCalculator(env, mol, calc, input) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro.F90.o -c ../src/dipro.F90 -../src/dipro.F90:78:52: - - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘dipro’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:45: - - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘fragment’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:35: - - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:30: +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:884:0: - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] -[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 + 884 | elemental function pair_scale(iat, jat) result(scale) + | +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 ../src/iff/iff_energy.f90:979:63: 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i @@ -7753,638 +7461,283 @@ 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^ note: ‘rab_solu_solv.dim[1].ubound’ was declared here -[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 -../src/ptb/calculator.F90:183:45: - - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:17: - - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:27: - - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:41: - - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:40: - - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:57: - - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:66: - - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:30: - - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:34: - - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:108:57: - - 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:122:22: - - 122 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:123:24: - - 123 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:120:47: - - 120 | character(len=:), allocatable :: filename - | 1 -Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:121:20: - - 121 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:108:41: - - 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] -[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 -../src/disp/dftd3.f90:745:60: - - 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:723:42: - - 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:693:27: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:32: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:63: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:54: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:58: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:47: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:17: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:24: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:40: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:34: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:17: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:36: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:41: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:22: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:25: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:37: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:21: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:33: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:50: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:41: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:45: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:484:29: - - 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & - | 1 -Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:393:38: - - 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:72:36: - - 72 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:884:0: - - 884 | elemental function pair_scale(iat, jat) result(scale) - | -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iniq.f90.o -c ../src/iniq.f90 -[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_set_module.f90.o -c ../src/set_module.f90 -../src/set_module.f90:2636:19: +[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 +../src/constrain_param.f90:1569:19: - 2636 | real(wp) :: ddum + 1569 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2634:18: +../src/constrain_param.f90:1567:18: - 2634 | integer :: err + 1567 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2635:19: +../src/constrain_param.f90:1568:19: - 2635 | integer :: idum + 1568 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2637:19: +../src/constrain_param.f90:1570:19: - 2637 | logical :: ldum + 1570 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2617:24: - - 2617 | subroutine set_split(env,key,val) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2617:28: +../src/constrain_param.f90:1523:40: - 2617 | subroutine set_split(env,key,val) - | 1 -Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2617:32: + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1535:19: - 2617 | subroutine set_split(env,key,val) - | 1 -Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2606:24: + 1535 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1538:16: - 2606 | subroutine set_natom(env,arg) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2611:18: + 1538 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:46: - 2611 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2542:18: + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1538:18: - 2542 | integer :: err + 1538 | integer :: i,j | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2545:19: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1536:19: - 2545 | logical :: ldum + 1536 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2518:19: - - 2518 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2516:18: +../src/constrain_param.f90:1537:24: - 2516 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2517:19: + 1537 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1537:30: - 2517 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2519:19: + 1537 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:50: - 2519 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2456:18: + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1426:20: - 2456 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2468:23: + 1426 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1408:51: - 2468 | logical,save :: set8 = .true. - | 1 -Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2408:62: + 1408 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1361:38: - 2408 | character(len=p_str_length),dimension(p_arg_length) :: argv - | 1 -Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2401:18: + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1377:19: - 2401 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2406:16: + 1377 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1381:16: - 2406 | integer :: i + 1381 | integer :: i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2407:19: - - 2407 | integer :: narg - | 1 -Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2360:18: - - 2360 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2361:19: +../src/constrain_param.f90:1361:44: - 2361 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2338:18: + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1381:18: - 2338 | integer :: err + 1381 | integer :: i,j | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2339:19: - - 2339 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2341:19: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1378:19: - 2341 | logical :: ldum + 1378 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2289:19: +../src/constrain_param.f90:1379:20: - 2289 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2287:18: + 1379 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1361:48: - 2287 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2288:19: + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1314:41: - 2288 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2290:19: + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1330:19: - 2290 | logical :: ldum + 1330 | real(wp) :: ddum | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2260:18: +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1334:16: - 2260 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2263:19: + 1334 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1314:47: - 2263 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2224:18: + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1334:18: - 2224 | integer :: err + 1334 | integer :: i,j | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2225:19: - - 2225 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2227:19: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1331:19: - 2227 | logical :: ldum + 1331 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2191:18: +../src/constrain_param.f90:1332:20: - 2191 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2192:19: + 1332 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1314:51: - 2192 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2194:19: + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1243:19: - 2194 | logical :: ldum + 1243 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2197:23: - - 2197 | logical,save :: set3 = .true. - | 1 -Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2147:18: - - 2147 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2150:19: +../src/constrain_param.f90:1245:34: - 2150 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2063:18: + 1245 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1229:48: - 2063 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2029:18: + 1229 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1151:39: - 2029 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2032:19: + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1164:19: - 2032 | logical :: ldum + 1164 | real(wp) :: ddum | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2001:18: - - 2001 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2002:19: +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1151:45: - 2002 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2004:19: + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1165:19: - 2004 | logical :: ldum + 1165 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1948:18: +../src/constrain_param.f90:1151:49: - 1948 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1845:18: + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:963:29: - 1845 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1790:18: + 963 | real(wp) :: ddum,darray(3),min_z,max_z + | 1 +Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:949:44: - 1790 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1793:19: + 949 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:964:19: - 1793 | logical :: ldum + 964 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1607:18: - - 1607 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1559:18: - - 1559 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1562:19: +../src/constrain_param.f90:860:19: - 1562 | logical :: ldum + 860 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1457:18: - - 1457 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1388:19: - - 1388 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1386:18: +../src/constrain_param.f90:408:20: - 1386 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1245:19: + 408 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:293:19: - 1245 | real(wp) :: ddum + 293 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1243:18: - - 1243 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1244:19: - - 1244 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1221:18: +../src/constrain_param.f90:288:16: - 1221 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1202:18: + 288 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:291:20: - 1202 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1157:18: + 291 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:272:47: - 1157 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:737:19: + 272 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:125:19: - 737 | logical :: exist + 125 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/set_module.f90:730:15: +../src/constrain_param.f90:120:15: - 730 | integer :: i + 120 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:732:16: +../src/constrain_param.f90:122:16: - 732 | integer :: ic + 122 | integer :: ic | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/set_module.f90:733:16: +../src/constrain_param.f90:123:16: - 733 | integer :: ie + 123 | integer :: ie | 1 Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/set_module.f90:727:38: +../src/constrain_param.f90:116:38: - 727 | character(len=:),allocatable :: key + 116 | character(len=:),allocatable :: key | 1 Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/set_module.f90:728:38: - - 728 | character(len=:),allocatable :: val - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/set_module.f90:690:19: - - 690 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/set_module.f90:572:15: - - 572 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:462:15: - - 462 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:437:15: - - 437 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 -../src/gfnff/gfnff_param.f90:356:31: - - 356 | subroutine gfnff_set_param(n, gen, param) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 -../src/extern/mopac.f90:361:36: - - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:361:25: - - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:270:42: +../src/constrain_param.f90:118:42: - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 118 | character(len=:),allocatable :: newname | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:297:19: - - 297 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:301:19: - - 301 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:298:25: - - 298 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:270:63: - - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:202:27: - - 202 | real(wp) :: dum(10),edum - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:65:15: +Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:117:38: - 65 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[268/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 + 117 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 ../src/gfnff/gdisp0.f90:1072:60: 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik @@ -8555,252 +7908,221 @@ 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) | ^ Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 -../src/extern/turbomole.f90:562:40: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:46: +[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_header.f90.o -c ../src/header.f90 +[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constr.f90.o -c ../src/constr.f90 +../src/constr.f90:174:13: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:76: + 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/constr.f90:174:60: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:23: + 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 + | 1 +Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] +../src/constr.f90:173:66: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:52: + 173 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d + | 1 +Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] +../src/constr.f90:495:42: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:36: + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:495:47: - 547 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:25: + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:500:52: - 547 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:469:32: + 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:820:15: - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:35: + 820 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/constr.f90:820:19: - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:38: + 820 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:821:31: - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:212:26: + 821 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:26: - 212 | character(len=255) atmp + 87 | real(wp) phi,valijkl,a1,a2 | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:180:88: - - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:46: - - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:52: - - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:112:19: - - 112 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:116:19: +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:29: - 116 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:113:25: + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:23: - 113 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:85:63: + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] +../src/constr.f90:575:42: - 85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:504:6: + 575 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:575:47: - 504 | if(nl.lt.2)then - | ^ -Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/turbomole.f90:467:26: + 575 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:580:52: - 467 | integer n, iunit, i, nl, j, nn - | ^ -note: ‘nl’ was declared here -[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 -../src/rdcoord2.f90:286:20: + 580 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:1000:27: - 286 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:281:40: + 1000 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1000:32: - 281 | character(len=:),allocatable :: wfile - | 1 -Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:41:18: + 1000 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1032:27: - 41 | integer :: j,k,ich,cs,cf,ncheck - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 -../src/pocketscan.f90:120:30: + 1032 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1032:32: - 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/pocketscan.f90:243:16: + 1032 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1198:80: - 243 | integer i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:234:30: + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2ij’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:16: - 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/pocketscan.f90:32:20: + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2ij’ was declared here +../src/constr.f90:1198:80: - 32 | character*2 dummy - | 1 -Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:28:22: + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2ik’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:26: - 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:150:33: + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2ik’ was declared here +../src/constr.f90:1198:80: - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.offset’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2jk’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:21: - 22 | subroutine pocketscan(n,at,xyz,nout) + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: - - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: +note: ‘d2jk’ was declared here +[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 +../src/type/calculator.f90:179:66: - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: + 179 | polgrad(1, ii) = (alphar(1, 1) - alphal(1, 1)) * step2 + | ^ +Warning: ‘alphar[0]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[0]’ was declared here +../src/type/calculator.f90:180:66: - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: + 180 | polgrad(2, ii) = (alphar(1, 2) - alphal(1, 2)) * step2 + | ^ +Warning: ‘alphar[3]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[3]’ was declared here +../src/type/calculator.f90:181:66: - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: + 181 | polgrad(3, ii) = (alphar(2, 2) - alphal(2, 2)) * step2 + | ^ +Warning: ‘alphar[4]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[4]’ was declared here +../src/type/calculator.f90:182:66: - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_header.f90.o -c ../src/header.f90 -[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 -../src/docking/set_module.f90:331:22: + 182 | polgrad(4, ii) = (alphar(1, 3) - alphal(1, 3)) * step2 + | ^ +Warning: ‘alphar[6]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: - 331 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:329:21: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[6]’ was declared here +../src/type/calculator.f90:183:66: - 329 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:330:22: + 183 | polgrad(5, ii) = (alphar(2, 3) - alphal(2, 3)) * step2 + | ^ +Warning: ‘alphar[7]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: - 330 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:332:22: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[7]’ was declared here +../src/type/calculator.f90:184:66: - 332 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:242:19: + 184 | polgrad(6, ii) = (alphar(3, 3) - alphal(3, 3)) * step2 + | ^ +Warning: ‘alphar[8]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: - 242 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:245:23: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[8]’ was declared here +[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_restart.f90.o -c ../src/restart.f90 +../src/restart.f90:198:32: - 245 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:230:55: + 198 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:177:27: - 230 | subroutine set_directed(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/docking/set_module.f90:218:18: + 177 | subroutine writeRestart(env,wfx,fname,gfn_method) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:107:19: - 218 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:171:21: + 107 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/restart.f90:33:41: - 171 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:174:22: + 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:47:19: - 174 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f + 47 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f ../src/disp/dftd3.f:345:4: 345 | 999 continue @@ -9418,243 +8740,1045 @@ Warning: Unused variable ‘s10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:35: - 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:458:55: + 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:458:55: + + 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 + | 1 +Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:458:48: + + 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:458:51: + + 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:460:30: + + 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 + | 1 +Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:459:52: + + 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:460:57: + + 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:476:21: + + 476 | real(wp) vec(3),vec2(3) + | 1 +Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:476:29: + + 476 | real(wp) vec(3),vec2(3) + | 1 +Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:480:31: + + 480 | real(wp) dc6iji,dc6ijj,x1 + | 1 +Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:42: + + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:36: + + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:45: + + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:39: + + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:48: + + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:598:39: + + 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 +../src/pocketscan.f90:120:30: + + 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/pocketscan.f90:243:16: + + 243 | integer i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:234:30: + + 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/pocketscan.f90:32:20: + + 32 | character*2 dummy + | 1 +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:28:22: + + 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:150:33: + + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.offset’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: + + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: + + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: + + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: + + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: + + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: + + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: + + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: + + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: + + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90 +../src/tblite/calculator.F90:311:36: + + 311 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:311:25: + + 311 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:311:31: + + 311 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:42: + + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:14: + + 246 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:24: + + 246 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:38: + + 246 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:37: + + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:54: + + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:63: + + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:27: + + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:31: + + 246 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:203:47: + + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) + | 1 +Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:203:52: + + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:203:41: + + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:108:52: + + 108 | subroutine newTBLiteCalculator(env, mol, calc, input) + | 1 +Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:108:39: + + 108 | subroutine newTBLiteCalculator(env, mol, calc, input) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[268/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_single.f90.o -c ../src/single.f90 +../src/single.f90:43:50: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:16: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:46: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:24: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/single.f90:48:24: + + 48 | type(tb_pcem) :: pcem + | 1 +Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] +[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 +../src/main/geometry.f90:131:16: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:18: + + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:19: + + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:24: + + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:18: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:22: + + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:20: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:22: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:24: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:149:25: + + 149 | real(wp) :: moments(3) + | 1 +Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:18: + + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:23: + + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:462:29: + + 462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/main/geometry.f90:290:18: + + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:290:23: + + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:419:27: + + 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_vertical.f90.o -c ../src/vertical.f90 +[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro.F90.o -c ../src/dipro.F90 +../src/dipro.F90:78:52: + + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘dipro’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:45: + + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘fragment’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:35: + + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:30: + + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] +[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 +../src/ptb/calculator.F90:183:45: + + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:17: + + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:27: + + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:41: + + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:40: + + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:57: + + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:66: + + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:30: + + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:34: + + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:108:57: + + 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:122:22: + + 122 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:123:24: + + 123 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:120:47: + + 120 | character(len=:), allocatable :: filename + | 1 +Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:121:20: + + 121 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:108:41: + + 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] +[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_set_module.f90.o -c ../src/set_module.f90 +../src/set_module.f90:2636:19: + + 2636 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2634:18: + + 2634 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2635:19: + + 2635 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2637:19: + + 2637 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2617:24: + + 2617 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2617:28: + + 2617 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2617:32: + + 2617 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2606:24: + + 2606 | subroutine set_natom(env,arg) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2611:18: + + 2611 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2542:18: + + 2542 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2545:19: + + 2545 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2518:19: + + 2518 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2516:18: + + 2516 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2517:19: + + 2517 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2519:19: + + 2519 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2456:18: + + 2456 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2468:23: + + 2468 | logical,save :: set8 = .true. + | 1 +Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2408:62: + + 2408 | character(len=p_str_length),dimension(p_arg_length) :: argv + | 1 +Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2401:18: + + 2401 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2406:16: + + 2406 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2407:19: + + 2407 | integer :: narg + | 1 +Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2360:18: + + 2360 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2361:19: + + 2361 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2338:18: + + 2338 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2339:19: + + 2339 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2341:19: + + 2341 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2289:19: + + 2289 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2287:18: + + 2287 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2288:19: + + 2288 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2290:19: + + 2290 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2260:18: + + 2260 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2263:19: + + 2263 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2224:18: + + 2224 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2225:19: + + 2225 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2227:19: + + 2227 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2191:18: + + 2191 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2192:19: + + 2192 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2194:19: + + 2194 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2197:23: + + 2197 | logical,save :: set3 = .true. + | 1 +Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2147:18: + + 2147 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2150:19: + + 2150 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2063:18: + + 2063 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2029:18: + + 2029 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2032:19: + + 2032 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2001:18: + + 2001 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2002:19: + + 2002 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2004:19: + + 2004 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1948:18: + + 1948 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1845:18: + + 1845 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1790:18: + + 1790 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1793:19: + + 1793 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1607:18: + + 1607 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1559:18: + + 1559 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1562:19: + + 1562 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1457:18: + + 1457 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1388:19: + + 1388 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1386:18: + + 1386 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1245:19: + + 1245 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1243:18: + + 1243 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1244:19: + + 1244 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1221:18: + + 1221 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1202:18: + + 1202 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1157:18: + + 1157 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:737:19: + + 737 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/set_module.f90:730:15: + + 730 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:732:16: + + 732 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/set_module.f90:733:16: + + 733 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/set_module.f90:727:38: + + 727 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/set_module.f90:728:38: + + 728 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/set_module.f90:690:19: + + 690 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/set_module.f90:572:15: - 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:458:48: + 572 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:462:15: - 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:458:51: + 462 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:437:15: - 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:460:30: + 437 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 +../src/coulomb/gaussian.f90:145:21: - 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 - | 1 -Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:459:52: + 145 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 +../src/rdcoord2.f90:286:20: - 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:460:57: + 286 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:281:40: - 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:476:21: + 281 | character(len=:),allocatable :: wfile + | 1 +Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:41:18: - 476 | real(wp) vec(3),vec2(3) - | 1 -Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:476:29: + 41 | integer :: j,k,ich,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 +[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 +../src/extern/mopac.f90:361:36: - 476 | real(wp) vec(3),vec2(3) - | 1 -Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:480:31: + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:361:25: - 480 | real(wp) dc6iji,dc6ijj,x1 - | 1 -Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:42: + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:270:42: - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 -Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:36: +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:297:19: - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:45: + 297 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:301:19: - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:39: + 301 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:298:25: - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:48: + 298 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:270:63: - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:598:39: + 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:202:27: - 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constr.f90.o -c ../src/constr.f90 -../src/constr.f90:174:13: + 202 | real(wp) :: dum(10),edum + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:65:15: - 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/constr.f90:174:60: + 65 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 +../src/coulomb/klopmanohno.f90:198:21: - 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 - | 1 -Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] -../src/constr.f90:173:66: + 198 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 +../src/extern/turbomole.f90:562:40: - 173 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d - | 1 -Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] -../src/constr.f90:495:42: + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:46: - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/constr.f90:495:47: + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:76: - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:500:52: + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:23: - 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:52: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -../src/constr.f90:820:15: +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:547:36: - 820 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/constr.f90:820:19: + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:547:25: - 820 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:821:31: + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:469:32: - 821 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& - | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:26: + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:469:35: - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:29: + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:469:38: - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:23: + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:212:26: - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] -../src/constr.f90:575:42: + 212 | character(len=255) atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:180:88: - 575 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/constr.f90:575:47: + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + | 1 +Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:180:46: - 575 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:580:52: + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + | 1 +Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:180:52: - 580 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -../src/constr.f90:1000:27: - - 1000 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1000:32: - - 1000 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1032:27: +Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:112:19: - 1032 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1032:32: + 112 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:116:19: - 1032 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1198:80: + 116 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:113:25: - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2ij’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:16: + 113 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:85:63: - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) - | ^ -note: ‘d2ij’ was declared here -../src/constr.f90:1198:80: + 85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:504:6: - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2ik’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:26: + 504 | if(nl.lt.2)then + | ^ +Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/turbomole.f90:467:26: - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + 467 | integer n, iunit, i, nl, j, nn | ^ -note: ‘d2ik’ was declared here -../src/constr.f90:1198:80: +note: ‘nl’ was declared here +[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 +../src/docking/set_module.f90:331:22: - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2jk’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:21: + 331 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:329:21: - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) - | ^ -note: ‘d2jk’ was declared here -[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_restart.f90.o -c ../src/restart.f90 -../src/restart.f90:198:32: + 329 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:330:22: - 198 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:177:27: + 330 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:332:22: - 177 | subroutine writeRestart(env,wfx,fname,gfn_method) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:107:19: + 332 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:242:19: - 107 | logical :: exist + 242 | integer :: i | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/restart.f90:33:41: +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:245:23: - 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:47:19: + 245 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:230:55: - 47 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 -../src/coulomb/gaussian.f90:145:21: + 230 | subroutine set_directed(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/docking/set_module.f90:218:18: - 145 | logical :: exitRun + 218 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:171:21: + + 171 | integer :: err | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:174:22: + + 174 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 ../src/iff/iff_lmo.f90:560:35: 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH @@ -9780,89 +9904,8 @@ 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ note: ‘xl2’ was declared here -[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 -../src/main/geometry.f90:131:16: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:18: - - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:19: - - 133 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:24: - - 133 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:18: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:22: - - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:20: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:22: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:24: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:149:25: - - 149 | real(wp) :: moments(3) - | 1 -Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:18: - - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:23: - - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:462:29: - - 462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/main/geometry.f90:290:18: - - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:290:23: - - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:419:27: - - 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 -[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 +[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 +[283/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 ../src/extern/driver.f90:271:23: 271 | subroutine checkExe(env,name,prog) @@ -9908,13 +9951,7 @@ 268 | end subroutine writeInfo | ^ note: ‘.extension’ was declared here -[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 -../src/coulomb/klopmanohno.f90:198:21: - - 198 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[283/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_json.F90.o -c ../src/main/json.F90 +[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_json.F90.o -c ../src/main/json.F90 ../src/main/json.F90:591:28: 591 | (ijson, mol, wfx, calc, sccres, freqres) @@ -9970,7 +10007,6 @@ 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) | ^ Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] -[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 [285/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dynamic.f90.o -c ../src/dynamic.f90 ../src/dynamic.f90:895:0: @@ -10217,87 +10253,282 @@ 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^ note: ‘intgeo.dim[0].lbound’ was declared here -[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 -../src/extern/orca.f90:739:36: +[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 +../src/eeq_model.f90:1078:18: - 739 | subroutine writeInfo(self, unit, mol) + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1087:17: + + 1087 | real(wp) :: cf ! convergence factor + | 1 +Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1068:41: + + 1068 | real(wp),allocatable :: dAmatdL(:,:,:) + | 1 +Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:36: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:668:40: +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1078:27: - 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:689:17: + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1070:41: - 689 | integer :: i,j,err - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:692:39: + 1070 | real(wp),allocatable :: dXvecdL(:,:,:) + | 1 +Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:35: - 692 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:668:46: + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:20: - 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:20: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:27: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:20: + + 1075 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:22: + + 1075 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:16: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:26: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:29: + + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1089:36: + + 1089 | integer :: rep_cn(3) + | 1 +Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:23: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:27: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:46: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:668:76: +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1085:20: - 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:668:52: + 1085 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:18: - 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:559:42: + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:36: - 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:598:19: + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:27: - 598 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:602:19: + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:20: - 602 | logical :: inmol + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:20: + + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:27: + + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:20: + + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:22: + + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:16: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:26: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:23: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:27: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:46: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:742:20: + + 742 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:383:27: + + 383 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:20: + + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:22: + + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:17: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:20: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:23: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:277:19: + + 277 | real(wp) :: t(3),dtmp,stmp(3) | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:599:25: +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:17: - 599 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:559:63: + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:20: - 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:463:17: + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:23: - 463 | integer :: i,j,err, err2 + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:247:19: + + 247 | real(wp) :: t(3) + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:184:22: + + 184 | real(wp) :: gVec(3) + | 1 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:17: + + 183 | integer :: iG1, iG2, iG3, iRp | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:467:39: +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:22: - 467 | character(len=:),allocatable :: line + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:27: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:32: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:96:44: + + 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) + | 1 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:34: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:39: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:317:20: +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:44: - 317 | function get_mem(env,nThread) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:275:31: + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:49: - 275 | integer :: i, nel, mult, etc - | 1 -Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] [287/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hessian.F90.o -c ../src/hessian.F90 ../src/hessian.F90:574:43: @@ -10544,282 +10775,87 @@ 677 | real(wp), allocatable :: xyz2(:,:) | ^ note: ‘xyz2’ declared here -[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 -../src/eeq_model.f90:1078:18: - - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1087:17: - - 1087 | real(wp) :: cf ! convergence factor - | 1 -Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1068:41: - - 1068 | real(wp),allocatable :: dAmatdL(:,:,:) - | 1 -Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:36: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1078:27: - - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1070:41: - - 1070 | real(wp),allocatable :: dXvecdL(:,:,:) - | 1 -Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:35: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:20: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:20: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:27: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:20: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:22: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:16: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:26: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:29: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1089:36: - - 1089 | integer :: rep_cn(3) - | 1 -Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:23: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:27: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:46: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1085:20: - - 1085 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:18: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:36: +[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 +../src/extern/orca.f90:739:36: - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + 739 | subroutine writeInfo(self, unit, mol) | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:27: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:20: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:20: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:27: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:20: - - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:22: - - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:16: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:26: +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:668:40: - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:23: + 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:689:17: - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:27: + 689 | integer :: i,j,err + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:692:39: - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:46: + 692 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:668:46: - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:742:20: - - 742 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:383:27: - - 383 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:20: - - 381 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:22: - - 381 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:17: +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:668:76: - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:20: + 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:668:52: - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:23: + 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:559:42: - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:277:19: + 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:598:19: - 277 | real(wp) :: t(3),dtmp,stmp(3) + 598 | integer :: i,ich | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:17: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:20: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:23: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:247:19: +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:602:19: - 247 | real(wp) :: t(3) + 602 | logical :: inmol | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:184:22: - - 184 | real(wp) :: gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:17: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:22: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:27: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:32: +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:599:25: - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:96:44: + 599 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:559:63: - 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:34: + 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:463:17: - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:39: + 463 | integer :: i,j,err, err2 + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:467:39: - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + 467 | character(len=:),allocatable :: line | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:44: +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:317:20: - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:49: + 317 | function get_mem(env,nThread) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:275:31: - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] + 275 | integer :: i, nel, mult, etc + | 1 +Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] [289/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 ../src/disp/dftd4.F90:2124:51: @@ -11533,33 +11569,7 @@ 80 | integer, allocatable :: itbl(:) | 1 Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] -[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 -../src/xtb/gfn2.f90:878:27: - - 878 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:818:17: - - 818 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:33: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:27: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:819:27: - - 819 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 +[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 ../src/model_hessian.f90:2215:4: 2215 | 777 Do kAtom = 1, nAtoms @@ -11760,6 +11770,32 @@ 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^ note: ‘kl’ was declared here +[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 +../src/xtb/gfn2.f90:878:27: + + 878 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:818:17: + + 818 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:33: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:27: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:819:27: + + 819 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] [294/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 ../src/xtb/gfn0.f90:792:22: @@ -12537,7 +12573,13 @@ 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) | 1 Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -[301/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_stm.f.o -c ../src/stm.f +[301/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 +../src/read_gfn_param.f90:30:44: + + 30 | (env, iunit,globpar,xtbData,initialize) + | 1 +Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] +[302/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_stm.f.o -c ../src/stm.f ../src/stm.f:226:46: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg @@ -12648,12 +12690,6 @@ 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -[302/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 -../src/read_gfn_param.f90:30:44: - - 30 | (env, iunit,globpar,xtbData,initialize) - | 1 -Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] [303/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_local.f90.o -c ../src/local.f90 ../src/local.f90:298:19: @@ -12850,338 +12886,7 @@ 59 | real(wp),allocatable :: xyztmp(:,:) | 1 Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] -[304/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 -../src/xtb/hamiltonian_gpu.f90:1191:20: - - 1191 | integer ii,jj,m,n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1090:20: - - 1090 | integer ii,jj,m,n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:62: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:49: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:61: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:35: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:43: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:14: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:17: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:53: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:14: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:38: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:41: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:35: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:44: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:29: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:20: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:47: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:50: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:32: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:771:79: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:771:84: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:817:47: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:57: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:48: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:18: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:21: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:37: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:44: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:25: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:34: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:43: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:30: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:57: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:53: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:48: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:15: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:22: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:31: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:37: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:43: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:27: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:30: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:33: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:36: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:26: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:16: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:21: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:26: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:24: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:25: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:241:19: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:242:65: - - 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax - | 1 -Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:237:18: - - 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:199:59: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:199:54: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:241:27: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:16: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:90:51: - - 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) - | 1 -Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:103:30: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:20: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:33: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:24: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:26: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:19: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1065:19: - - 1065 | subroutine dtrf_gpu(s,li,lj) - | ^ -Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] -[305/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 +[304/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 ../src/xtb/hamiltonian.f90:612:49: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est @@ -13847,6 +13552,337 @@ 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^ note: ‘stmp’ was declared here +[305/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 +../src/xtb/hamiltonian_gpu.f90:1191:20: + + 1191 | integer ii,jj,m,n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1090:20: + + 1090 | integer ii,jj,m,n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:62: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:49: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:61: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:35: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:43: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:14: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:17: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:53: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:14: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:38: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:41: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:35: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:44: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:29: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:20: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:47: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:50: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:32: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:771:79: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:771:84: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:817:47: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:57: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:48: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:18: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:21: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:37: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:44: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:25: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:34: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:43: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:30: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:57: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:53: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:48: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:15: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:22: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:31: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:37: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:43: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:27: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:30: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:33: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:36: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:26: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:16: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:21: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:26: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:24: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:25: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:241:19: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:242:65: + + 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax + | 1 +Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:237:18: + + 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:199:59: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:199:54: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:241:27: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:16: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:90:51: + + 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) + | 1 +Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:103:30: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:20: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:33: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:24: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:26: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:19: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1065:19: + + 1065 | subroutine dtrf_gpu(s,li,lj) + | ^ +Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] [306/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_property.F90.o -c ../src/main/property.F90 ../src/main/property.F90:1412:32: @@ -14539,1148 +14575,7 @@ 936 | pure elemental function early3d(i) result(bool) | Warning: ‘early3d’ defined but not used [-Wunused-function] -[308/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 -../src/peeq_module.f90:1516:27: - - 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:61: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:35: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:16: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1516:18: - - 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1517:14: - - 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1517:17: - - 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:53: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1522:72: - - 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz - | 1 -Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1522:28: - - 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz - | 1 -Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:38: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:41: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:35: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:44: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:18: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:57: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:29: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:20: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:47: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:50: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:32: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1475:21: - - 1475 | & thr, nao, nbf, at, xyz, trans, P, Pew, g, sigma, dHdcn, dHdq) - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:1518:47: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:57: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:48: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:21: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:18: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:21: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:37: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:44: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1518:25: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1518:34: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1518:43: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:30: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:57: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:53: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:48: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:15: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:22: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:31: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:37: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:43: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:27: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:30: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:33: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:36: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1516:16: - - 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:16: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:21: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:26: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:24: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1535:17: - - 1535 | integer :: tx,ty,tz - | 1 -Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1535:20: - - 1535 | integer :: tx,ty,tz - | 1 -Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1535:23: - - 1535 | integer :: tx,ty,tz - | 1 -Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1282:27: - - 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:61: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:35: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:16: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1282:18: - - 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1283:14: - - 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1283:17: - - 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:53: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1288:72: - - 1288 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz - | 1 -Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:38: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:41: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:35: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:44: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:18: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:57: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:29: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:20: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:47: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:50: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:32: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1240:21: - - 1240 | & thr, nao, nbf, at, xyz, lattice, P, Pew, g, sigma, dHdcn, dHdq, wsc) - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:1284:47: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:57: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:48: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:21: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:18: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:21: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:37: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:44: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1284:25: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1284:34: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1284:43: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:30: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:57: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:53: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:48: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:15: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:22: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:31: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:37: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:43: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:27: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:30: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:33: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:36: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1282:16: - - 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:16: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:21: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:26: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:24: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:47: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1086:45: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1086:19: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:14: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:17: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:20: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:38: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1084:27: - - 1084 | real(wp) ri(3),rj(3),f1,f2 - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1084:30: - - 1084 | real(wp) ri(3),rj(3),f1,f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1092:14: - - 1092 | integer kat - | 1 -Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:38: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:41: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:35: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:44: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:18: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:29: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:20: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:47: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:50: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:32: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1043:71: - - 1043 | subroutine pbc_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:1086:55: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1086:27: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:18: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:21: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:34: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:30: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:25: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:15: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1087:22: - - 1087 | real(wp) sstmp(6,6) !TESTST - | 1 -Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:36: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:42: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:27: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:30: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:33: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:36: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:16: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:21: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:26: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:31: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:24: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:47: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:894:45: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:894:19: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:14: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:17: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:20: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:38: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:892:32: - - 892 | real(wp) ri(3),rj(3),t(3),f1,f2 - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:892:35: - - 892 | real(wp) ri(3),rj(3),t(3),f1,f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:38: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:41: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:35: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:44: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:18: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:29: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:20: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:47: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:50: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:32: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:849:71: - - 849 | subroutine ccm_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:894:55: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:894:27: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:18: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:21: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:34: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:30: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:25: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:15: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:895:22: - - 895 | real(wp) sstmp(6,6) !TESTST - | 1 -Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:36: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:42: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:27: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:30: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:33: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:36: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:16: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:21: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:26: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:31: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:24: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:733:17: - - 733 | integer :: i,j,k,wsAt - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:733:19: - - 733 | integer :: i,j,k,wsAt - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:740:19: - - 740 | real(wp) :: r2,r,dr,rab - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:740:17: - - 740 | real(wp) :: r2,r,dr,rab - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:733:24: - - 733 | integer :: i,j,k,wsAt - | 1 -Warning: Unused variable ‘wsat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:664:26: - - 664 | real(wp) :: ri(3),dr(3) - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:663:17: - - 663 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:663:21: - - 663 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:662:19: - - 662 | integer :: i,j,k,lin - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:662:23: - - 662 | integer :: i,j,k,lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:664:20: - - 664 | real(wp) :: ri(3),dr(3) - | 1 -Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:674:27: - - 674 | integer :: latrep(3),tx,ty,tz,itr - | 1 -Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:674:30: - - 674 | integer :: latrep(3),tx,ty,tz,itr - | 1 -Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:674:33: - - 674 | integer :: latrep(3),tx,ty,tz,itr - | 1 -Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:43: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:198:51: - - 198 | real(wp),allocatable,dimension(:) :: aux - | 1 -Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:165:19: - - 165 | real(wp) :: den2 - | 1 -Warning: Unused variable ‘den2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:166:19: - - 166 | real(wp) :: den4 - | 1 -Warning: Unused variable ‘den4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:160:51: - - 160 | real(wp) , allocatable, dimension(:,:,:) :: dlcn - | 1 -Warning: Unused variable ‘dlcn’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:138:18: - - 138 | real(wp) :: dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:195:52: - - 195 | real(wp),allocatable,dimension(:) :: ev_s - | 1 -Warning: Unused variable ‘ev_s’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:140:16: - - 140 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:158:52: - - 158 | real(wp) , allocatable, dimension(:,:,:) :: grab0 - | 1 -Warning: Unused variable ‘grab0’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:48:57: - - 48 | (env,mol,wfn,basis,xtbData,gbsa,egap,et,prlevel,grd,ccm,acc,etot,gradient,sigma,res) - | 1 -Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:161:51: - - 161 | real(wp), dimension(2) :: hbpi - | 1 -Warning: Unused variable ‘hbpi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:162:51: - - 162 | real(wp), dimension(2) :: hbpj - | 1 -Warning: Unused variable ‘hbpj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:171:18: - - 171 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:131:16: - - 131 | integer :: il,jl - | 1 -Warning: Unused variable ‘il’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:196:52: - - 196 | integer :: info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:19: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:131:19: - - 131 | integer :: il,jl - | 1 -Warning: Unused variable ‘jl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:167:19: - - 167 | real(wp) :: ken2 - | 1 -Warning: Unused variable ‘ken2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:168:19: - - 168 | real(wp) :: ken4 - | 1 -Warning: Unused variable ‘ken4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:46: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:159:50: - - 159 | real(wp) , allocatable, dimension(:) :: lcn - | 1 -Warning: Unused variable ‘lcn’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:197:53: - - 197 | integer :: lwork - | 1 -Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:27: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:170:17: - - 170 | integer :: nh - | 1 -Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:169:18: - - 169 | integer :: nhb - | 1 -Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:157:51: - - 157 | real(wp) , allocatable, dimension(:) :: rab0 - | 1 -Warning: Unused variable ‘rab0’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:121:23: - - 121 | integer :: rep_cn(3) - | 1 -Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:194:52: - - 194 | real(wp),allocatable,dimension(:,:) :: Stmp - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:199:22: - - 199 | real(wp) :: test(1) - | 1 -Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] -[309/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 +[308/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 ../src/gfnff/gfnff_eg.f90:2023:12: 2023 | A4=Amat @@ -17241,6 +16136,1147 @@ 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb | ^ note: ‘atnb’ was declared here +[309/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 +../src/peeq_module.f90:1516:27: + + 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:61: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:35: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:16: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1516:18: + + 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1517:14: + + 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1517:17: + + 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:53: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1522:72: + + 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz + | 1 +Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1522:28: + + 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz + | 1 +Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:38: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:41: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:35: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:44: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:18: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:57: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:29: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:20: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:47: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:50: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:32: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1475:21: + + 1475 | & thr, nao, nbf, at, xyz, trans, P, Pew, g, sigma, dHdcn, dHdq) + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:1518:47: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:57: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:48: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:21: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:18: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:21: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:37: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:44: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1518:25: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1518:34: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1518:43: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:30: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:57: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:53: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:48: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:15: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:22: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:31: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:37: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:43: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:27: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:30: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:33: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:36: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1516:16: + + 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:16: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:21: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:26: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:24: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1535:17: + + 1535 | integer :: tx,ty,tz + | 1 +Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1535:20: + + 1535 | integer :: tx,ty,tz + | 1 +Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1535:23: + + 1535 | integer :: tx,ty,tz + | 1 +Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1282:27: + + 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:61: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:35: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:16: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1282:18: + + 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1283:14: + + 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1283:17: + + 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:53: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1288:72: + + 1288 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz + | 1 +Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:38: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:41: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:35: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:44: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:18: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:57: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:29: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:20: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:47: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:50: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:32: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1240:21: + + 1240 | & thr, nao, nbf, at, xyz, lattice, P, Pew, g, sigma, dHdcn, dHdq, wsc) + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:1284:47: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:57: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:48: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:21: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:18: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:21: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:37: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:44: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1284:25: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1284:34: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1284:43: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:30: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:57: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:53: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:48: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:15: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:22: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:31: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:37: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:43: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:27: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:30: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:33: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:36: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1282:16: + + 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:16: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:21: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:26: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:24: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:47: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1086:45: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1086:19: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:14: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:17: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:20: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:38: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1084:27: + + 1084 | real(wp) ri(3),rj(3),f1,f2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1084:30: + + 1084 | real(wp) ri(3),rj(3),f1,f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1092:14: + + 1092 | integer kat + | 1 +Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:38: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:41: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:35: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:44: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:18: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:29: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:20: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:47: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:50: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:32: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1043:71: + + 1043 | subroutine pbc_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:1086:55: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1086:27: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:18: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:21: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:34: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:30: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:25: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:15: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1087:22: + + 1087 | real(wp) sstmp(6,6) !TESTST + | 1 +Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:36: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:42: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:27: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:30: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:33: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:36: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:16: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:21: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:26: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:31: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:24: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:47: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:894:45: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:894:19: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:14: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:17: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:20: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:38: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:892:32: + + 892 | real(wp) ri(3),rj(3),t(3),f1,f2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:892:35: + + 892 | real(wp) ri(3),rj(3),t(3),f1,f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:38: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:41: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:35: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:44: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:18: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:29: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:20: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:47: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:50: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:32: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:849:71: + + 849 | subroutine ccm_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:894:55: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:894:27: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:18: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:21: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:34: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:30: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:25: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:15: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:895:22: + + 895 | real(wp) sstmp(6,6) !TESTST + | 1 +Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:36: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:42: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:27: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:30: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:33: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:36: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:16: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:21: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:26: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:31: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:24: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:733:17: + + 733 | integer :: i,j,k,wsAt + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:733:19: + + 733 | integer :: i,j,k,wsAt + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:740:19: + + 740 | real(wp) :: r2,r,dr,rab + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:740:17: + + 740 | real(wp) :: r2,r,dr,rab + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:733:24: + + 733 | integer :: i,j,k,wsAt + | 1 +Warning: Unused variable ‘wsat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:664:26: + + 664 | real(wp) :: ri(3),dr(3) + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:663:17: + + 663 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:663:21: + + 663 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:662:19: + + 662 | integer :: i,j,k,lin + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:662:23: + + 662 | integer :: i,j,k,lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:664:20: + + 664 | real(wp) :: ri(3),dr(3) + | 1 +Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:674:27: + + 674 | integer :: latrep(3),tx,ty,tz,itr + | 1 +Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:674:30: + + 674 | integer :: latrep(3),tx,ty,tz,itr + | 1 +Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:674:33: + + 674 | integer :: latrep(3),tx,ty,tz,itr + | 1 +Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:43: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:198:51: + + 198 | real(wp),allocatable,dimension(:) :: aux + | 1 +Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:165:19: + + 165 | real(wp) :: den2 + | 1 +Warning: Unused variable ‘den2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:166:19: + + 166 | real(wp) :: den4 + | 1 +Warning: Unused variable ‘den4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:160:51: + + 160 | real(wp) , allocatable, dimension(:,:,:) :: dlcn + | 1 +Warning: Unused variable ‘dlcn’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:138:18: + + 138 | real(wp) :: dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:195:52: + + 195 | real(wp),allocatable,dimension(:) :: ev_s + | 1 +Warning: Unused variable ‘ev_s’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:140:16: + + 140 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:158:52: + + 158 | real(wp) , allocatable, dimension(:,:,:) :: grab0 + | 1 +Warning: Unused variable ‘grab0’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:48:57: + + 48 | (env,mol,wfn,basis,xtbData,gbsa,egap,et,prlevel,grd,ccm,acc,etot,gradient,sigma,res) + | 1 +Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:161:51: + + 161 | real(wp), dimension(2) :: hbpi + | 1 +Warning: Unused variable ‘hbpi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:162:51: + + 162 | real(wp), dimension(2) :: hbpj + | 1 +Warning: Unused variable ‘hbpj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:171:18: + + 171 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:131:16: + + 131 | integer :: il,jl + | 1 +Warning: Unused variable ‘il’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:196:52: + + 196 | integer :: info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:19: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:131:19: + + 131 | integer :: il,jl + | 1 +Warning: Unused variable ‘jl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:167:19: + + 167 | real(wp) :: ken2 + | 1 +Warning: Unused variable ‘ken2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:168:19: + + 168 | real(wp) :: ken4 + | 1 +Warning: Unused variable ‘ken4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:46: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:159:50: + + 159 | real(wp) , allocatable, dimension(:) :: lcn + | 1 +Warning: Unused variable ‘lcn’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:197:53: + + 197 | integer :: lwork + | 1 +Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:27: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:170:17: + + 170 | integer :: nh + | 1 +Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:169:18: + + 169 | integer :: nhb + | 1 +Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:157:51: + + 157 | real(wp) , allocatable, dimension(:) :: rab0 + | 1 +Warning: Unused variable ‘rab0’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:121:23: + + 121 | integer :: rep_cn(3) + | 1 +Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:194:52: + + 194 | real(wp),allocatable,dimension(:,:) :: Stmp + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:199:22: + + 199 | real(wp) :: test(1) + | 1 +Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] [310/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 ../src/xtb/calculator.f90:389:47: @@ -19039,13 +19075,19 @@ 170 | real(wp), allocatable :: xyz_pocket(:, :, :) | ^ note: ‘xyz_pocket.dim[2].stride’ was declared here -[335/347] gfortran -o libxtb.so.6.7.0 libxtb.so.6.7.0.p/src_api_calculator.f90.o libxtb.so.6.7.0.p/src_api_environment.f90.o libxtb.so.6.7.0.p/src_api_molecule.f90.o libxtb.so.6.7.0.p/src_api_interface.f90.o libxtb.so.6.7.0.p/src_api_results.f90.o libxtb.so.6.7.0.p/src_api_utils.f90.o libxtb.so.6.7.0.p/src_api_version.f90.o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o libxtb.so.6.7.0.p/src_dipro_version.f90.o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o libxtb.so.6.7.0.p/src_dipro_output.f90.o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.0.p/src_disp_dftd3.f.o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.0.p/src_disp_encharges.f90.o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o libxtb.so.6.7.0.p/src_docking_search_nci.f90.o libxtb.so.6.7.0.p/src_docking_param.f90.o libxtb.so.6.7.0.p/src_docking_set_module.f90.o libxtb.so.6.7.0.p/src_extern_driver.f90.o libxtb.so.6.7.0.p/src_extern_mopac.f90.o libxtb.so.6.7.0.p/src_extern_orca.f90.o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o libxtb.so.6.7.0.p/src_freq_io.f90.o libxtb.so.6.7.0.p/src_freq_project.f90.o libxtb.so.6.7.0.p/src_freq_utils.f90.o libxtb.so.6.7.0.p/src_gfnff_calculator.f90.o libxtb.so.6.7.0.p/src_gfnff_data.f90.o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.0.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.0.p/src_gfnff_math.f.o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.0.p/src_io_reader.f90.o libxtb.so.6.7.0.p/src_io_writer.f90.o libxtb.so.6.7.0.p/src_iff_calculator.f90.o libxtb.so.6.7.0.p/src_iff_data.f90.o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.0.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.0.p/src_main_defaults.f90.o libxtb.so.6.7.0.p/src_main_geometry.f90.o libxtb.so.6.7.0.p/src_main_json.F90.o libxtb.so.6.7.0.p/src_main_property.F90.o libxtb.so.6.7.0.p/src_main_setup.f90.o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o libxtb.so.6.7.0.p/src_mctc_convert.f90.o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o libxtb.so.6.7.0.p/src_mctc_io.f90.o libxtb.so.6.7.0.p/src_mctc_math.f90.o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o libxtb.so.6.7.0.p/src_mctc_resize.f90.o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o libxtb.so.6.7.0.p/src_mctc_search.f90.o libxtb.so.6.7.0.p/src_mctc_sort.f90.o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o libxtb.so.6.7.0.p/src_mctc_systools.F90.o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o libxtb.so.6.7.0.p/src_mctc_version.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o libxtb.so.6.7.0.p/src_mctc_blas.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.0.p/src_mctc_error.f90.o libxtb.so.6.7.0.p/src_mctc_signal.c.o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o libxtb.so.6.7.0.p/src_param_paulingen.f90.o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o libxtb.so.6.7.0.p/src_ptb_param.F90.o libxtb.so.6.7.0.p/src_ptb_data.f90.o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.0.p/src_ptb_guess.F90.o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o libxtb.so.6.7.0.p/src_ptb_property.F90.o libxtb.so.6.7.0.p/src_ptb_response.F90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.0.p/src_solv_born.f90.o libxtb.so.6.7.0.p/src_solv_cm5.f90.o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o libxtb.so.6.7.0.p/src_solv_cpx.F90.o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o libxtb.so.6.7.0.p/src_solv_input.F90.o libxtb.so.6.7.0.p/src_solv_kernel.f90.o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o libxtb.so.6.7.0.p/src_solv_model.f90.o libxtb.so.6.7.0.p/src_solv_sasa.f90.o libxtb.so.6.7.0.p/src_solv_state.f90.o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o libxtb.so.6.7.0.p/src_tblite_restart.F90.o libxtb.so.6.7.0.p/src_type_anc.f90.o libxtb.so.6.7.0.p/src_type_atomlist.f90.o libxtb.so.6.7.0.p/src_type_basisset.f90.o libxtb.so.6.7.0.p/src_type_buffer.f90.o libxtb.so.6.7.0.p/src_type_calculator.f90.o libxtb.so.6.7.0.p/src_type_coulomb.f90.o libxtb.so.6.7.0.p/src_type_data.f90.o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o libxtb.so.6.7.0.p/src_type_environment.f90.o libxtb.so.6.7.0.p/src_type_fragments.f90.o libxtb.so.6.7.0.p/src_type_identitymap.f90.o libxtb.so.6.7.0.p/src_type_iohandler.f90.o libxtb.so.6.7.0.p/src_type_molecule.f90.o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o 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libxtb.so.6.7.0.p/src_metadynamic.f90.o libxtb.so.6.7.0.p/src_modef.f90.o libxtb.so.6.7.0.p/src_model_hessian.f90.o libxtb.so.6.7.0.p/src_neighbor.f90.o libxtb.so.6.7.0.p/src_onetri.f90.o libxtb.so.6.7.0.p/src_oniom.f90.o libxtb.so.6.7.0.p/src_optimizer.f90.o libxtb.so.6.7.0.p/src_pbc.f90.o libxtb.so.6.7.0.p/src_pbc_tools.f90.o libxtb.so.6.7.0.p/src_peeq_module.f90.o libxtb.so.6.7.0.p/src_pocketscan.f90.o libxtb.so.6.7.0.p/src_pqn.f90.o libxtb.so.6.7.0.p/src_printmold.f90.o libxtb.so.6.7.0.p/src_printout.f90.o libxtb.so.6.7.0.p/src_prmat.f90.o libxtb.so.6.7.0.p/src_pseudodiag.f90.o libxtb.so.6.7.0.p/src_qpot.f90.o libxtb.so.6.7.0.p/src_qsort.f90.o libxtb.so.6.7.0.p/src_rdcoord2.f90.o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o libxtb.so.6.7.0.p/src_readin.f90.o libxtb.so.6.7.0.p/src_readl2.f90.o libxtb.so.6.7.0.p/src_readl.f90.o libxtb.so.6.7.0.p/src_relaxation_engine.f90.o libxtb.so.6.7.0.p/src_restart.f90.o libxtb.so.6.7.0.p/src_rmrottr.f90.o libxtb.so.6.7.0.p/src_rmsd.f90.o libxtb.so.6.7.0.p/src_scan_driver.f90.o libxtb.so.6.7.0.p/src_scanparam.f90.o libxtb.so.6.7.0.p/src_scc_core.f90.o libxtb.so.6.7.0.p/src_scf_module.F90.o libxtb.so.6.7.0.p/src_screening.f90.o libxtb.so.6.7.0.p/src_set_module.f90.o libxtb.so.6.7.0.p/src_setparam.f90.o libxtb.so.6.7.0.p/src_shake_module.f90.o libxtb.so.6.7.0.p/src_shiftlp.f90.o libxtb.so.6.7.0.p/src_single.f90.o libxtb.so.6.7.0.p/src_slater.f90.o libxtb.so.6.7.0.p/src_sphereparam.f90.o libxtb.so.6.7.0.p/src_spline2.f90.o libxtb.so.6.7.0.p/src_spline3.f90.o libxtb.so.6.7.0.p/src_splitparam.f90.o libxtb.so.6.7.0.p/src_stm.f.o libxtb.so.6.7.0.p/src_surfac.f.o libxtb.so.6.7.0.p/src_thermo.f90.o libxtb.so.6.7.0.p/src_timing.f90.o libxtb.so.6.7.0.p/src_topology.f90.o libxtb.so.6.7.0.p/src_vertical.f90.o libxtb.so.6.7.0.p/src_wrbas.f90.o libxtb.so.6.7.0.p/src_wrgbw.f90.o libxtb.so.6.7.0.p/src_wrmodef.f90.o libxtb.so.6.7.0.p/src_wrmo.f90.o libxtb.so.6.7.0.p/src_xhelp.f90.o libxtb.so.6.7.0.p/src_zmatpr.f90.o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/x86_64-linux-gnu/13 -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/13/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,--start-group /usr/lib/x86_64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/x86_64-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group -[336/347] rm -f libxtb.a && gcc-ar csrD libxtb.a 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libxtb.so.6.7.0.p/src_sphereparam.f90.o libxtb.so.6.7.0.p/src_spline2.f90.o libxtb.so.6.7.0.p/src_spline3.f90.o libxtb.so.6.7.0.p/src_splitparam.f90.o libxtb.so.6.7.0.p/src_stm.f.o libxtb.so.6.7.0.p/src_surfac.f.o libxtb.so.6.7.0.p/src_thermo.f90.o libxtb.so.6.7.0.p/src_timing.f90.o libxtb.so.6.7.0.p/src_topology.f90.o libxtb.so.6.7.0.p/src_vertical.f90.o libxtb.so.6.7.0.p/src_wrbas.f90.o libxtb.so.6.7.0.p/src_wrgbw.f90.o libxtb.so.6.7.0.p/src_wrmodef.f90.o libxtb.so.6.7.0.p/src_wrmo.f90.o libxtb.so.6.7.0.p/src_xhelp.f90.o libxtb.so.6.7.0.p/src_zmatpr.f90.o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -[337/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90 +[335/347] rm -f libxtb.a && gcc-ar csrD libxtb.a libxtb.so.6.7.0.p/src_api_calculator.f90.o libxtb.so.6.7.0.p/src_api_environment.f90.o libxtb.so.6.7.0.p/src_api_molecule.f90.o libxtb.so.6.7.0.p/src_api_interface.f90.o libxtb.so.6.7.0.p/src_api_results.f90.o libxtb.so.6.7.0.p/src_api_utils.f90.o libxtb.so.6.7.0.p/src_api_version.f90.o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o libxtb.so.6.7.0.p/src_dipro_version.f90.o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o libxtb.so.6.7.0.p/src_dipro_output.f90.o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.0.p/src_disp_dftd3.f.o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.0.p/src_disp_encharges.f90.o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o libxtb.so.6.7.0.p/src_docking_search_nci.f90.o libxtb.so.6.7.0.p/src_docking_param.f90.o libxtb.so.6.7.0.p/src_docking_set_module.f90.o libxtb.so.6.7.0.p/src_extern_driver.f90.o libxtb.so.6.7.0.p/src_extern_mopac.f90.o libxtb.so.6.7.0.p/src_extern_orca.f90.o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o libxtb.so.6.7.0.p/src_freq_io.f90.o libxtb.so.6.7.0.p/src_freq_project.f90.o libxtb.so.6.7.0.p/src_freq_utils.f90.o libxtb.so.6.7.0.p/src_gfnff_calculator.f90.o libxtb.so.6.7.0.p/src_gfnff_data.f90.o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.0.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.0.p/src_gfnff_math.f.o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.0.p/src_io_reader.f90.o libxtb.so.6.7.0.p/src_io_writer.f90.o libxtb.so.6.7.0.p/src_iff_calculator.f90.o libxtb.so.6.7.0.p/src_iff_data.f90.o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.0.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.0.p/src_main_defaults.f90.o libxtb.so.6.7.0.p/src_main_geometry.f90.o libxtb.so.6.7.0.p/src_main_json.F90.o libxtb.so.6.7.0.p/src_main_property.F90.o libxtb.so.6.7.0.p/src_main_setup.f90.o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o libxtb.so.6.7.0.p/src_mctc_convert.f90.o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o libxtb.so.6.7.0.p/src_mctc_io.f90.o libxtb.so.6.7.0.p/src_mctc_math.f90.o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o libxtb.so.6.7.0.p/src_mctc_resize.f90.o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o libxtb.so.6.7.0.p/src_mctc_search.f90.o libxtb.so.6.7.0.p/src_mctc_sort.f90.o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o libxtb.so.6.7.0.p/src_mctc_systools.F90.o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o libxtb.so.6.7.0.p/src_mctc_version.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o libxtb.so.6.7.0.p/src_mctc_blas.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.0.p/src_mctc_error.f90.o libxtb.so.6.7.0.p/src_mctc_signal.c.o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o libxtb.so.6.7.0.p/src_param_paulingen.f90.o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o libxtb.so.6.7.0.p/src_ptb_param.F90.o libxtb.so.6.7.0.p/src_ptb_data.f90.o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.0.p/src_ptb_guess.F90.o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o libxtb.so.6.7.0.p/src_ptb_property.F90.o libxtb.so.6.7.0.p/src_ptb_response.F90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.0.p/src_solv_born.f90.o libxtb.so.6.7.0.p/src_solv_cm5.f90.o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o libxtb.so.6.7.0.p/src_solv_cpx.F90.o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o libxtb.so.6.7.0.p/src_solv_input.F90.o libxtb.so.6.7.0.p/src_solv_kernel.f90.o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o libxtb.so.6.7.0.p/src_solv_model.f90.o libxtb.so.6.7.0.p/src_solv_sasa.f90.o libxtb.so.6.7.0.p/src_solv_state.f90.o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o libxtb.so.6.7.0.p/src_tblite_restart.F90.o libxtb.so.6.7.0.p/src_type_anc.f90.o libxtb.so.6.7.0.p/src_type_atomlist.f90.o libxtb.so.6.7.0.p/src_type_basisset.f90.o libxtb.so.6.7.0.p/src_type_buffer.f90.o libxtb.so.6.7.0.p/src_type_calculator.f90.o libxtb.so.6.7.0.p/src_type_coulomb.f90.o libxtb.so.6.7.0.p/src_type_data.f90.o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o libxtb.so.6.7.0.p/src_type_environment.f90.o libxtb.so.6.7.0.p/src_type_fragments.f90.o libxtb.so.6.7.0.p/src_type_identitymap.f90.o libxtb.so.6.7.0.p/src_type_iohandler.f90.o libxtb.so.6.7.0.p/src_type_molecule.f90.o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o libxtb.so.6.7.0.p/src_type_options.f90.o libxtb.so.6.7.0.p/src_type_param.f90.o libxtb.so.6.7.0.p/src_type_pcem.f90.o libxtb.so.6.7.0.p/src_type_reader.F90.o libxtb.so.6.7.0.p/src_type_restart.F90.o libxtb.so.6.7.0.p/src_type_setvar.f90.o libxtb.so.6.7.0.p/src_type_solvation.f90.o libxtb.so.6.7.0.p/src_type_timer.f90.o libxtb.so.6.7.0.p/src_type_topology.f90.o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.0.p/src_type_wsc.f90.o libxtb.so.6.7.0.p/src_type_vendordata.f90.o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o libxtb.so.6.7.0.p/src_xtb_calculator.f90.o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o libxtb.so.6.7.0.p/src_xtb_data.f90.o libxtb.so.6.7.0.p/src_xtb_dispersion.f90.o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.0.p/src_aespot.f90.o libxtb.so.6.7.0.p/src_anharmlib.f90.o libxtb.so.6.7.0.p/src_aoparam.f90.o libxtb.so.6.7.0.p/src_approxrab.f90.o libxtb.so.6.7.0.p/src_axis_trafo.f90.o libxtb.so.6.7.0.p/src_basic_geo.f90.o libxtb.so.6.7.0.p/src_bfgs.f90.o libxtb.so.6.7.0.p/src_bias_path.f90.o libxtb.so.6.7.0.p/src_blowsy.f90.o libxtb.so.6.7.0.p/src_broyden.f90.o libxtb.so.6.7.0.p/src_charge_model.f90.o libxtb.so.6.7.0.p/src_coffee.f90.o libxtb.so.6.7.0.p/src_constrain_param.f90.o libxtb.so.6.7.0.p/src_constrain_pot.f90.o libxtb.so.6.7.0.p/src_constr.f90.o libxtb.so.6.7.0.p/src_cqpath.f90.o libxtb.so.6.7.0.p/src_cube.f90.o libxtb.so.6.7.0.p/src_david2.f90.o libxtb.so.6.7.0.p/src_david.f.o libxtb.so.6.7.0.p/src_define.f90.o libxtb.so.6.7.0.p/src_detrotra.f90.o libxtb.so.6.7.0.p/src_dipole.f90.o libxtb.so.6.7.0.p/src_dipro.F90.o libxtb.so.6.7.0.p/src_drsp.f.o libxtb.so.6.7.0.p/src_dtrafo.f90.o libxtb.so.6.7.0.p/src_dynamic.f90.o libxtb.so.6.7.0.p/src_eeq_model.f90.o libxtb.so.6.7.0.p/src_elem.f90.o libxtb.so.6.7.0.p/src_embedding.f90.o libxtb.so.6.7.0.p/src_enso_printout.f90.o libxtb.so.6.7.0.p/src_eqrot.f90.o libxtb.so.6.7.0.p/src_esp.f.o libxtb.so.6.7.0.p/src_expire.f90.o libxtb.so.6.7.0.p/src_features.F90.o libxtb.so.6.7.0.p/src_filetools.F90.o libxtb.so.6.7.0.p/src_fixparam.f90.o libxtb.so.6.7.0.p/src_foden.f90.o libxtb.so.6.7.0.p/src_fragment.f90.o libxtb.so.6.7.0.p/src_generate_wsc.f90.o libxtb.so.6.7.0.p/src_geoopt_driver.f90.o libxtb.so.6.7.0.p/src_geosum.f90.o libxtb.so.6.7.0.p/src_getkopt.f90.o libxtb.so.6.7.0.p/src_getname.f90.o libxtb.so.6.7.0.p/src_getsymnum.f90.o libxtb.so.6.7.0.p/src_gfn0param.f90.o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o libxtb.so.6.7.0.p/src_grad_core.f90.o libxtb.so.6.7.0.p/src_header.f90.o libxtb.so.6.7.0.p/src_hessian.F90.o libxtb.so.6.7.0.p/src_hlex.f90.o libxtb.so.6.7.0.p/src_ifind.f90.o libxtb.so.6.7.0.p/src_iniq.f90.o libxtb.so.6.7.0.p/src_intgrad.f90.o libxtb.so.6.7.0.p/src_intmodes.f90.o libxtb.so.6.7.0.p/src_intpack.f90.o libxtb.so.6.7.0.p/src_lidep.f90.o libxtb.so.6.7.0.p/src_lindh.f90.o libxtb.so.6.7.0.p/src_lin.f90.o libxtb.so.6.7.0.p/src_lin_mod.f90.o libxtb.so.6.7.0.p/src_local.f90.o libxtb.so.6.7.0.p/src_locmode.f90.o libxtb.so.6.7.0.p/src_lopt.f90.o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o libxtb.so.6.7.0.p/src_makel.f90.o libxtb.so.6.7.0.p/src_matinv.f90.o libxtb.so.6.7.0.p/src_mdoptim.f90.o libxtb.so.6.7.0.p/src_metadynamic.f90.o libxtb.so.6.7.0.p/src_modef.f90.o libxtb.so.6.7.0.p/src_model_hessian.f90.o libxtb.so.6.7.0.p/src_neighbor.f90.o libxtb.so.6.7.0.p/src_onetri.f90.o libxtb.so.6.7.0.p/src_oniom.f90.o libxtb.so.6.7.0.p/src_optimizer.f90.o libxtb.so.6.7.0.p/src_pbc.f90.o libxtb.so.6.7.0.p/src_pbc_tools.f90.o libxtb.so.6.7.0.p/src_peeq_module.f90.o libxtb.so.6.7.0.p/src_pocketscan.f90.o libxtb.so.6.7.0.p/src_pqn.f90.o libxtb.so.6.7.0.p/src_printmold.f90.o libxtb.so.6.7.0.p/src_printout.f90.o libxtb.so.6.7.0.p/src_prmat.f90.o libxtb.so.6.7.0.p/src_pseudodiag.f90.o libxtb.so.6.7.0.p/src_qpot.f90.o libxtb.so.6.7.0.p/src_qsort.f90.o libxtb.so.6.7.0.p/src_rdcoord2.f90.o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o libxtb.so.6.7.0.p/src_readin.f90.o libxtb.so.6.7.0.p/src_readl2.f90.o libxtb.so.6.7.0.p/src_readl.f90.o libxtb.so.6.7.0.p/src_relaxation_engine.f90.o libxtb.so.6.7.0.p/src_restart.f90.o libxtb.so.6.7.0.p/src_rmrottr.f90.o libxtb.so.6.7.0.p/src_rmsd.f90.o libxtb.so.6.7.0.p/src_scan_driver.f90.o libxtb.so.6.7.0.p/src_scanparam.f90.o libxtb.so.6.7.0.p/src_scc_core.f90.o libxtb.so.6.7.0.p/src_scf_module.F90.o libxtb.so.6.7.0.p/src_screening.f90.o libxtb.so.6.7.0.p/src_set_module.f90.o libxtb.so.6.7.0.p/src_setparam.f90.o libxtb.so.6.7.0.p/src_shake_module.f90.o libxtb.so.6.7.0.p/src_shiftlp.f90.o libxtb.so.6.7.0.p/src_single.f90.o libxtb.so.6.7.0.p/src_slater.f90.o libxtb.so.6.7.0.p/src_sphereparam.f90.o libxtb.so.6.7.0.p/src_spline2.f90.o libxtb.so.6.7.0.p/src_spline3.f90.o libxtb.so.6.7.0.p/src_splitparam.f90.o libxtb.so.6.7.0.p/src_stm.f.o libxtb.so.6.7.0.p/src_surfac.f.o libxtb.so.6.7.0.p/src_thermo.f90.o libxtb.so.6.7.0.p/src_timing.f90.o libxtb.so.6.7.0.p/src_topology.f90.o libxtb.so.6.7.0.p/src_vertical.f90.o libxtb.so.6.7.0.p/src_wrbas.f90.o libxtb.so.6.7.0.p/src_wrgbw.f90.o libxtb.so.6.7.0.p/src_wrmodef.f90.o libxtb.so.6.7.0.p/src_wrmo.f90.o libxtb.so.6.7.0.p/src_xhelp.f90.o libxtb.so.6.7.0.p/src_zmatpr.f90.o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o +[336/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90 +[337/347] gfortran -o libxtb.so.6.7.0 libxtb.so.6.7.0.p/src_api_calculator.f90.o libxtb.so.6.7.0.p/src_api_environment.f90.o libxtb.so.6.7.0.p/src_api_molecule.f90.o libxtb.so.6.7.0.p/src_api_interface.f90.o libxtb.so.6.7.0.p/src_api_results.f90.o libxtb.so.6.7.0.p/src_api_utils.f90.o libxtb.so.6.7.0.p/src_api_version.f90.o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o libxtb.so.6.7.0.p/src_dipro_version.f90.o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o libxtb.so.6.7.0.p/src_dipro_output.f90.o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.0.p/src_disp_dftd3.f.o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.0.p/src_disp_encharges.f90.o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o libxtb.so.6.7.0.p/src_docking_search_nci.f90.o libxtb.so.6.7.0.p/src_docking_param.f90.o libxtb.so.6.7.0.p/src_docking_set_module.f90.o libxtb.so.6.7.0.p/src_extern_driver.f90.o libxtb.so.6.7.0.p/src_extern_mopac.f90.o libxtb.so.6.7.0.p/src_extern_orca.f90.o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o libxtb.so.6.7.0.p/src_freq_io.f90.o libxtb.so.6.7.0.p/src_freq_project.f90.o libxtb.so.6.7.0.p/src_freq_utils.f90.o libxtb.so.6.7.0.p/src_gfnff_calculator.f90.o libxtb.so.6.7.0.p/src_gfnff_data.f90.o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.0.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.0.p/src_gfnff_math.f.o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.0.p/src_io_reader.f90.o libxtb.so.6.7.0.p/src_io_writer.f90.o libxtb.so.6.7.0.p/src_iff_calculator.f90.o libxtb.so.6.7.0.p/src_iff_data.f90.o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.0.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.0.p/src_main_defaults.f90.o libxtb.so.6.7.0.p/src_main_geometry.f90.o libxtb.so.6.7.0.p/src_main_json.F90.o libxtb.so.6.7.0.p/src_main_property.F90.o libxtb.so.6.7.0.p/src_main_setup.f90.o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o libxtb.so.6.7.0.p/src_mctc_convert.f90.o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o libxtb.so.6.7.0.p/src_mctc_io.f90.o libxtb.so.6.7.0.p/src_mctc_math.f90.o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o libxtb.so.6.7.0.p/src_mctc_resize.f90.o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o libxtb.so.6.7.0.p/src_mctc_search.f90.o libxtb.so.6.7.0.p/src_mctc_sort.f90.o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o libxtb.so.6.7.0.p/src_mctc_systools.F90.o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o libxtb.so.6.7.0.p/src_mctc_version.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o libxtb.so.6.7.0.p/src_mctc_blas.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.0.p/src_mctc_error.f90.o libxtb.so.6.7.0.p/src_mctc_signal.c.o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o libxtb.so.6.7.0.p/src_param_paulingen.f90.o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o libxtb.so.6.7.0.p/src_ptb_param.F90.o libxtb.so.6.7.0.p/src_ptb_data.f90.o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.0.p/src_ptb_guess.F90.o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o libxtb.so.6.7.0.p/src_ptb_property.F90.o libxtb.so.6.7.0.p/src_ptb_response.F90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.0.p/src_solv_born.f90.o libxtb.so.6.7.0.p/src_solv_cm5.f90.o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o libxtb.so.6.7.0.p/src_solv_cpx.F90.o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o libxtb.so.6.7.0.p/src_solv_input.F90.o libxtb.so.6.7.0.p/src_solv_kernel.f90.o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o libxtb.so.6.7.0.p/src_solv_model.f90.o libxtb.so.6.7.0.p/src_solv_sasa.f90.o libxtb.so.6.7.0.p/src_solv_state.f90.o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o libxtb.so.6.7.0.p/src_tblite_restart.F90.o libxtb.so.6.7.0.p/src_type_anc.f90.o libxtb.so.6.7.0.p/src_type_atomlist.f90.o libxtb.so.6.7.0.p/src_type_basisset.f90.o libxtb.so.6.7.0.p/src_type_buffer.f90.o libxtb.so.6.7.0.p/src_type_calculator.f90.o libxtb.so.6.7.0.p/src_type_coulomb.f90.o libxtb.so.6.7.0.p/src_type_data.f90.o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o libxtb.so.6.7.0.p/src_type_environment.f90.o libxtb.so.6.7.0.p/src_type_fragments.f90.o libxtb.so.6.7.0.p/src_type_identitymap.f90.o libxtb.so.6.7.0.p/src_type_iohandler.f90.o libxtb.so.6.7.0.p/src_type_molecule.f90.o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o libxtb.so.6.7.0.p/src_type_options.f90.o libxtb.so.6.7.0.p/src_type_param.f90.o libxtb.so.6.7.0.p/src_type_pcem.f90.o libxtb.so.6.7.0.p/src_type_reader.F90.o libxtb.so.6.7.0.p/src_type_restart.F90.o libxtb.so.6.7.0.p/src_type_setvar.f90.o libxtb.so.6.7.0.p/src_type_solvation.f90.o libxtb.so.6.7.0.p/src_type_timer.f90.o libxtb.so.6.7.0.p/src_type_topology.f90.o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.0.p/src_type_wsc.f90.o libxtb.so.6.7.0.p/src_type_vendordata.f90.o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o libxtb.so.6.7.0.p/src_xtb_calculator.f90.o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o libxtb.so.6.7.0.p/src_xtb_data.f90.o libxtb.so.6.7.0.p/src_xtb_dispersion.f90.o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.0.p/src_aespot.f90.o libxtb.so.6.7.0.p/src_anharmlib.f90.o libxtb.so.6.7.0.p/src_aoparam.f90.o libxtb.so.6.7.0.p/src_approxrab.f90.o libxtb.so.6.7.0.p/src_axis_trafo.f90.o libxtb.so.6.7.0.p/src_basic_geo.f90.o libxtb.so.6.7.0.p/src_bfgs.f90.o libxtb.so.6.7.0.p/src_bias_path.f90.o libxtb.so.6.7.0.p/src_blowsy.f90.o libxtb.so.6.7.0.p/src_broyden.f90.o libxtb.so.6.7.0.p/src_charge_model.f90.o libxtb.so.6.7.0.p/src_coffee.f90.o libxtb.so.6.7.0.p/src_constrain_param.f90.o libxtb.so.6.7.0.p/src_constrain_pot.f90.o libxtb.so.6.7.0.p/src_constr.f90.o libxtb.so.6.7.0.p/src_cqpath.f90.o libxtb.so.6.7.0.p/src_cube.f90.o libxtb.so.6.7.0.p/src_david2.f90.o libxtb.so.6.7.0.p/src_david.f.o libxtb.so.6.7.0.p/src_define.f90.o libxtb.so.6.7.0.p/src_detrotra.f90.o libxtb.so.6.7.0.p/src_dipole.f90.o libxtb.so.6.7.0.p/src_dipro.F90.o libxtb.so.6.7.0.p/src_drsp.f.o libxtb.so.6.7.0.p/src_dtrafo.f90.o libxtb.so.6.7.0.p/src_dynamic.f90.o libxtb.so.6.7.0.p/src_eeq_model.f90.o libxtb.so.6.7.0.p/src_elem.f90.o libxtb.so.6.7.0.p/src_embedding.f90.o libxtb.so.6.7.0.p/src_enso_printout.f90.o libxtb.so.6.7.0.p/src_eqrot.f90.o libxtb.so.6.7.0.p/src_esp.f.o libxtb.so.6.7.0.p/src_expire.f90.o libxtb.so.6.7.0.p/src_features.F90.o libxtb.so.6.7.0.p/src_filetools.F90.o libxtb.so.6.7.0.p/src_fixparam.f90.o libxtb.so.6.7.0.p/src_foden.f90.o libxtb.so.6.7.0.p/src_fragment.f90.o libxtb.so.6.7.0.p/src_generate_wsc.f90.o libxtb.so.6.7.0.p/src_geoopt_driver.f90.o libxtb.so.6.7.0.p/src_geosum.f90.o libxtb.so.6.7.0.p/src_getkopt.f90.o libxtb.so.6.7.0.p/src_getname.f90.o libxtb.so.6.7.0.p/src_getsymnum.f90.o libxtb.so.6.7.0.p/src_gfn0param.f90.o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o libxtb.so.6.7.0.p/src_grad_core.f90.o libxtb.so.6.7.0.p/src_header.f90.o libxtb.so.6.7.0.p/src_hessian.F90.o libxtb.so.6.7.0.p/src_hlex.f90.o libxtb.so.6.7.0.p/src_ifind.f90.o libxtb.so.6.7.0.p/src_iniq.f90.o libxtb.so.6.7.0.p/src_intgrad.f90.o libxtb.so.6.7.0.p/src_intmodes.f90.o libxtb.so.6.7.0.p/src_intpack.f90.o libxtb.so.6.7.0.p/src_lidep.f90.o libxtb.so.6.7.0.p/src_lindh.f90.o libxtb.so.6.7.0.p/src_lin.f90.o libxtb.so.6.7.0.p/src_lin_mod.f90.o libxtb.so.6.7.0.p/src_local.f90.o libxtb.so.6.7.0.p/src_locmode.f90.o libxtb.so.6.7.0.p/src_lopt.f90.o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o libxtb.so.6.7.0.p/src_makel.f90.o libxtb.so.6.7.0.p/src_matinv.f90.o libxtb.so.6.7.0.p/src_mdoptim.f90.o libxtb.so.6.7.0.p/src_metadynamic.f90.o libxtb.so.6.7.0.p/src_modef.f90.o libxtb.so.6.7.0.p/src_model_hessian.f90.o libxtb.so.6.7.0.p/src_neighbor.f90.o libxtb.so.6.7.0.p/src_onetri.f90.o libxtb.so.6.7.0.p/src_oniom.f90.o libxtb.so.6.7.0.p/src_optimizer.f90.o libxtb.so.6.7.0.p/src_pbc.f90.o libxtb.so.6.7.0.p/src_pbc_tools.f90.o libxtb.so.6.7.0.p/src_peeq_module.f90.o libxtb.so.6.7.0.p/src_pocketscan.f90.o libxtb.so.6.7.0.p/src_pqn.f90.o libxtb.so.6.7.0.p/src_printmold.f90.o libxtb.so.6.7.0.p/src_printout.f90.o libxtb.so.6.7.0.p/src_prmat.f90.o libxtb.so.6.7.0.p/src_pseudodiag.f90.o libxtb.so.6.7.0.p/src_qpot.f90.o libxtb.so.6.7.0.p/src_qsort.f90.o libxtb.so.6.7.0.p/src_rdcoord2.f90.o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o libxtb.so.6.7.0.p/src_readin.f90.o libxtb.so.6.7.0.p/src_readl2.f90.o libxtb.so.6.7.0.p/src_readl.f90.o libxtb.so.6.7.0.p/src_relaxation_engine.f90.o libxtb.so.6.7.0.p/src_restart.f90.o libxtb.so.6.7.0.p/src_rmrottr.f90.o libxtb.so.6.7.0.p/src_rmsd.f90.o libxtb.so.6.7.0.p/src_scan_driver.f90.o libxtb.so.6.7.0.p/src_scanparam.f90.o libxtb.so.6.7.0.p/src_scc_core.f90.o libxtb.so.6.7.0.p/src_scf_module.F90.o libxtb.so.6.7.0.p/src_screening.f90.o libxtb.so.6.7.0.p/src_set_module.f90.o libxtb.so.6.7.0.p/src_setparam.f90.o libxtb.so.6.7.0.p/src_shake_module.f90.o libxtb.so.6.7.0.p/src_shiftlp.f90.o libxtb.so.6.7.0.p/src_single.f90.o libxtb.so.6.7.0.p/src_slater.f90.o libxtb.so.6.7.0.p/src_sphereparam.f90.o libxtb.so.6.7.0.p/src_spline2.f90.o libxtb.so.6.7.0.p/src_spline3.f90.o libxtb.so.6.7.0.p/src_splitparam.f90.o libxtb.so.6.7.0.p/src_stm.f.o libxtb.so.6.7.0.p/src_surfac.f.o libxtb.so.6.7.0.p/src_thermo.f90.o libxtb.so.6.7.0.p/src_timing.f90.o libxtb.so.6.7.0.p/src_topology.f90.o libxtb.so.6.7.0.p/src_vertical.f90.o libxtb.so.6.7.0.p/src_wrbas.f90.o libxtb.so.6.7.0.p/src_wrgbw.f90.o libxtb.so.6.7.0.p/src_wrmodef.f90.o libxtb.so.6.7.0.p/src_wrmo.f90.o libxtb.so.6.7.0.p/src_xhelp.f90.o libxtb.so.6.7.0.p/src_zmatpr.f90.o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/x86_64-linux-gnu/13 -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/13/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,--start-group /usr/lib/x86_64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/x86_64-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group [338/347] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/x86_64-linux-gnu/13 -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/13/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/x86_64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/x86_64-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group [339/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 [340/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_info.f90.o -c ../src/prog/info.f90 -[341/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90 +[341/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 +../src/prog/thermo.f90:23:7: + + 23 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +[342/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90 ../src/prog/topology.f90:23:7: 23 | use xtb_mctc_timings @@ -19056,12 +19098,6 @@ 149 | character(len=:), allocatable :: flag, sec | 1 Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable] -[342/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 -../src/prog/thermo.f90:23:7: - - 23 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] [343/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_irmod.f90.o -c ../src/prog/irmod.f90 ../src/prog/irmod.f90:23:7: @@ -19342,10 +19378,10 @@ cd man && a2x --doctype manpage --format manpage xtb.1.adoc make[1]: Leaving directory '/build/reproducible-path/xtb-6.7.0' dh_auto_test -O--buildsystem=meson - cd obj-x86_64-linux-gnu && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 MESON_TESTTHREADS=20 meson test + cd obj-x86_64-linux-gnu && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 MESON_TESTTHREADS=42 meson test ninja: Entering directory `/build/reproducible-path/xtb-6.7.0/obj-x86_64-linux-gnu' ninja: no work to do. -1/1 C API OK 2.69s +1/1 C API OK 1.12s Ok: 1 Expected Fail: 0 @@ -19397,10 +19433,10 @@ dpkg-gencontrol: warning: Depends field of package libxtb-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -O--buildsystem=meson dh_builddeb -O--buildsystem=meson +dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.7.0-1_amd64.deb'. dpkg-deb: building package 'libxtb6' in '../libxtb6_6.7.0-1_amd64.deb'. dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.0-1_amd64.deb'. dpkg-deb: building package 'xtb' in '../xtb_6.7.0-1_amd64.deb'. -dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.7.0-1_amd64.deb'. dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.7.0-1_amd64.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.7.0-1_amd64.buildinfo dpkg-genchanges --build=binary -O../xtb_6.7.0-1_amd64.changes @@ -19409,12 +19445,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/3493660/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/3493660/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/3480959 and its subdirectories -I: Current time: Wed May 1 03:52:15 -12 2024 -I: pbuilder-time-stamp: 1714578735 +I: removing directory /srv/workspace/pbuilder/3493660 and its subdirectories +I: Current time: Wed Jun 4 12:17:19 +14 2025 +I: pbuilder-time-stamp: 1748989039