Diff of the two buildlogs: -- --- b1/build.log 2023-05-02 20:51:47.539919727 +0000 +++ b2/build.log 2023-05-02 20:54:03.281956660 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Mon Jun 3 15:11:15 -12 2024 -I: pbuilder-time-stamp: 1717470675 +I: Current time: Wed May 3 10:51:49 +14 2023 +I: pbuilder-time-stamp: 1683060709 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/bookworm-reproducible-base.tgz] I: copying local configuration @@ -17,7 +17,7 @@ I: copying [./xtb_6.5.1.orig.tar.gz] I: copying [./xtb_6.5.1-3.debian.tar.xz] I: Extracting source -gpgv: Signature made Thu Dec 8 20:55:19 2022 -12 +gpgv: Signature made Fri Dec 9 22:55:19 2022 +14 gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 gpgv: issuer "merkys@debian.org" gpgv: Can't check signature: No public key @@ -31,137 +31,169 @@ 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/5977/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/11393/tmp/hooks/D01_modify_environment starting +debug: Running on ionos12-i386. +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 May 3 10:52 /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/11393/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/11393/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='i386' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=16' - DISTRIBUTION='bookworm' - HOME='/root' - HOST_ARCH='i386' + 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]="15" [3]="1" [4]="release" [5]="i686-pc-linux-gnu") + BASH_VERSION='5.2.15(1)-release' + BUILDDIR=/build + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=i386 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=7' + DIRSTACK=() + DISTRIBUTION=bookworm + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=i686 + HOST_ARCH=i386 IFS=' ' - INVOCATION_ID='0311dbd4bb4e4fbaa5a8ca5d5f3b5b4d' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - LD_LIBRARY_PATH='/usr/lib/libeatmydata' - LD_PRELOAD='libeatmydata.so' - 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='5977' - PS1='# ' - PS2='> ' + INVOCATION_ID=f3b6e6f5fe324953b7f0f2fe512e7662 + LANG=C + LANGUAGE=de_CH:de + LC_ALL=C + LD_LIBRARY_PATH=/usr/lib/libeatmydata + LD_PRELOAD=libeatmydata.so + MACHTYPE=i686-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=11393 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.gQUTxV6P/pbuilderrc_wlyf --distribution bookworm --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.gQUTxV6P/b1 --logfile b1/build.log xtb_6.5.1-3.dsc' - SUDO_GID='112' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://85.184.249.68:3128' + 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.gQUTxV6P/pbuilderrc_ywwU --distribution bookworm --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.gQUTxV6P/b2 --logfile b2/build.log --extrapackages usrmerge xtb_6.5.1-3.dsc' + SUDO_GID=112 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://78.137.99.97:3128 I: uname -a - Linux ionos16-i386 5.10.0-22-amd64 #1 SMP Debian 5.10.178-3 (2023-04-22) x86_64 GNU/Linux + Linux i-capture-the-hostname 5.10.0-22-686-pae #1 SMP Debian 5.10.178-3 (2023-04-22) i686 GNU/Linux I: ls -l /bin total 6036 - -rwxr-xr-x 1 root root 1408088 Apr 23 2023 bash - -rwxr-xr-x 3 root root 38404 Sep 18 2022 bunzip2 - -rwxr-xr-x 3 root root 38404 Sep 18 2022 bzcat - lrwxrwxrwx 1 root root 6 Sep 18 2022 bzcmp -> bzdiff - -rwxr-xr-x 1 root root 2225 Sep 18 2022 bzdiff - lrwxrwxrwx 1 root root 6 Sep 18 2022 bzegrep -> bzgrep - -rwxr-xr-x 1 root root 4893 Nov 27 2021 bzexe - lrwxrwxrwx 1 root root 6 Sep 18 2022 bzfgrep -> bzgrep - -rwxr-xr-x 1 root root 3775 Sep 18 2022 bzgrep - -rwxr-xr-x 3 root root 38404 Sep 18 2022 bzip2 - -rwxr-xr-x 1 root root 17892 Sep 18 2022 bzip2recover - lrwxrwxrwx 1 root root 6 Sep 18 2022 bzless -> bzmore - -rwxr-xr-x 1 root root 1297 Sep 18 2022 bzmore - -rwxr-xr-x 1 root root 42920 Sep 20 2022 cat - -rwxr-xr-x 1 root root 79816 Sep 20 2022 chgrp - -rwxr-xr-x 1 root root 67496 Sep 20 2022 chmod - -rwxr-xr-x 1 root root 79816 Sep 20 2022 chown - -rwxr-xr-x 1 root root 162024 Sep 20 2022 cp - -rwxr-xr-x 1 root root 136916 Jan 5 2023 dash - -rwxr-xr-x 1 root root 137160 Sep 20 2022 date - -rwxr-xr-x 1 root root 100364 Sep 20 2022 dd - -rwxr-xr-x 1 root root 108940 Sep 20 2022 df - -rwxr-xr-x 1 root root 162152 Sep 20 2022 dir - -rwxr-xr-x 1 root root 87760 Mar 22 2023 dmesg - lrwxrwxrwx 1 root root 8 Dec 19 2022 dnsdomainname -> hostname - lrwxrwxrwx 1 root root 8 Dec 19 2022 domainname -> hostname - -rwxr-xr-x 1 root root 38760 Sep 20 2022 echo - -rwxr-xr-x 1 root root 41 Jan 24 2023 egrep - -rwxr-xr-x 1 root root 34664 Sep 20 2022 false - -rwxr-xr-x 1 root root 41 Jan 24 2023 fgrep - -rwxr-xr-x 1 root root 84272 Mar 22 2023 findmnt - -rwsr-xr-x 1 root root 30240 Mar 22 2023 fusermount - -rwxr-xr-x 1 root root 218680 Jan 24 2023 grep - -rwxr-xr-x 2 root root 2346 Apr 9 2022 gunzip - -rwxr-xr-x 1 root root 6447 Apr 9 2022 gzexe - -rwxr-xr-x 1 root root 100952 Apr 9 2022 gzip - -rwxr-xr-x 1 root root 21916 Dec 19 2022 hostname - -rwxr-xr-x 1 root root 75756 Sep 20 2022 ln - -rwxr-xr-x 1 root root 55600 Mar 22 2023 login - -rwxr-xr-x 1 root root 162152 Sep 20 2022 ls - -rwxr-xr-x 1 root root 214568 Mar 22 2023 lsblk - -rwxr-xr-x 1 root root 96328 Sep 20 2022 mkdir - -rwxr-xr-x 1 root root 84008 Sep 20 2022 mknod - -rwxr-xr-x 1 root root 38792 Sep 20 2022 mktemp - -rwxr-xr-x 1 root root 63016 Mar 22 2023 more - -rwsr-xr-x 1 root root 58912 Mar 22 2023 mount - -rwxr-xr-x 1 root root 13856 Mar 22 2023 mountpoint - -rwxr-xr-x 1 root root 157932 Sep 20 2022 mv - lrwxrwxrwx 1 root root 8 Dec 19 2022 nisdomainname -> hostname - lrwxrwxrwx 1 root root 14 Apr 2 2023 pidof -> /sbin/killall5 - -rwxr-xr-x 1 root root 38792 Sep 20 2022 pwd - lrwxrwxrwx 1 root root 4 Apr 23 2023 rbash -> bash - -rwxr-xr-x 1 root root 51080 Sep 20 2022 readlink - -rwxr-xr-x 1 root root 75720 Sep 20 2022 rm - -rwxr-xr-x 1 root root 51080 Sep 20 2022 rmdir - -rwxr-xr-x 1 root root 22308 Nov 2 2022 run-parts - -rwxr-xr-x 1 root root 133224 Jan 5 2023 sed - lrwxrwxrwx 1 root root 4 Jan 5 2023 sh -> dash - -rwxr-xr-x 1 root root 38760 Sep 20 2022 sleep - -rwxr-xr-x 1 root root 87976 Sep 20 2022 stty - -rwsr-xr-x 1 root root 83492 Mar 22 2023 su - -rwxr-xr-x 1 root root 38792 Sep 20 2022 sync - -rwxr-xr-x 1 root root 598456 Apr 6 2023 tar - -rwxr-xr-x 1 root root 13860 Nov 2 2022 tempfile - -rwxr-xr-x 1 root root 120776 Sep 20 2022 touch - -rwxr-xr-x 1 root root 34664 Sep 20 2022 true - -rwxr-xr-x 1 root root 17892 Mar 22 2023 ulockmgr_server - -rwsr-xr-x 1 root root 30236 Mar 22 2023 umount - -rwxr-xr-x 1 root root 38760 Sep 20 2022 uname - -rwxr-xr-x 2 root root 2346 Apr 9 2022 uncompress - -rwxr-xr-x 1 root root 162152 Sep 20 2022 vdir - -rwxr-xr-x 1 root root 71216 Mar 22 2023 wdctl - lrwxrwxrwx 1 root root 8 Dec 19 2022 ypdomainname -> hostname - -rwxr-xr-x 1 root root 1984 Apr 9 2022 zcat - -rwxr-xr-x 1 root root 1678 Apr 9 2022 zcmp - -rwxr-xr-x 1 root root 6460 Apr 9 2022 zdiff - -rwxr-xr-x 1 root root 29 Apr 9 2022 zegrep - -rwxr-xr-x 1 root root 29 Apr 9 2022 zfgrep - -rwxr-xr-x 1 root root 2081 Apr 9 2022 zforce - -rwxr-xr-x 1 root root 8103 Apr 9 2022 zgrep - -rwxr-xr-x 1 root root 2206 Apr 9 2022 zless - -rwxr-xr-x 1 root root 1842 Apr 9 2022 zmore - -rwxr-xr-x 1 root root 4577 Apr 9 2022 znew -I: user script /srv/workspace/pbuilder/5977/tmp/hooks/D02_print_environment finished + -rwxr-xr-x 1 root root 1408088 Apr 24 11:24 bash + -rwxr-xr-x 3 root root 38404 Sep 19 2022 bunzip2 + -rwxr-xr-x 3 root root 38404 Sep 19 2022 bzcat + lrwxrwxrwx 1 root root 6 Sep 19 2022 bzcmp -> bzdiff + -rwxr-xr-x 1 root root 2225 Sep 19 2022 bzdiff + lrwxrwxrwx 1 root root 6 Sep 19 2022 bzegrep -> bzgrep + -rwxr-xr-x 1 root root 4893 Nov 28 2021 bzexe + lrwxrwxrwx 1 root root 6 Sep 19 2022 bzfgrep -> bzgrep + -rwxr-xr-x 1 root root 3775 Sep 19 2022 bzgrep + -rwxr-xr-x 3 root root 38404 Sep 19 2022 bzip2 + -rwxr-xr-x 1 root root 17892 Sep 19 2022 bzip2recover + lrwxrwxrwx 1 root root 6 Sep 19 2022 bzless -> bzmore + -rwxr-xr-x 1 root root 1297 Sep 19 2022 bzmore + -rwxr-xr-x 1 root root 42920 Sep 21 2022 cat + -rwxr-xr-x 1 root root 79816 Sep 21 2022 chgrp + -rwxr-xr-x 1 root root 67496 Sep 21 2022 chmod + -rwxr-xr-x 1 root root 79816 Sep 21 2022 chown + -rwxr-xr-x 1 root root 162024 Sep 21 2022 cp + -rwxr-xr-x 1 root root 136916 Jan 6 03:20 dash + -rwxr-xr-x 1 root root 137160 Sep 21 2022 date + -rwxr-xr-x 1 root root 100364 Sep 21 2022 dd + -rwxr-xr-x 1 root root 108940 Sep 21 2022 df + -rwxr-xr-x 1 root root 162152 Sep 21 2022 dir + -rwxr-xr-x 1 root root 87760 Mar 24 00:20 dmesg + lrwxrwxrwx 1 root root 8 Dec 20 03:33 dnsdomainname -> hostname + lrwxrwxrwx 1 root root 8 Dec 20 03:33 domainname -> hostname + -rwxr-xr-x 1 root root 38760 Sep 21 2022 echo + -rwxr-xr-x 1 root root 41 Jan 25 04:43 egrep + -rwxr-xr-x 1 root root 34664 Sep 21 2022 false + -rwxr-xr-x 1 root root 41 Jan 25 04:43 fgrep + -rwxr-xr-x 1 root root 84272 Mar 24 00:20 findmnt + -rwsr-xr-x 1 root root 30240 Mar 23 22:38 fusermount + -rwxr-xr-x 1 root root 218680 Jan 25 04:43 grep + -rwxr-xr-x 2 root root 2346 Apr 10 2022 gunzip + -rwxr-xr-x 1 root root 6447 Apr 10 2022 gzexe + -rwxr-xr-x 1 root root 100952 Apr 10 2022 gzip + -rwxr-xr-x 1 root root 21916 Dec 20 03:33 hostname + -rwxr-xr-x 1 root root 75756 Sep 21 2022 ln + -rwxr-xr-x 1 root root 55600 Mar 24 01:43 login + -rwxr-xr-x 1 root root 162152 Sep 21 2022 ls + -rwxr-xr-x 1 root root 214568 Mar 24 00:20 lsblk + -rwxr-xr-x 1 root root 96328 Sep 21 2022 mkdir + -rwxr-xr-x 1 root root 84008 Sep 21 2022 mknod + -rwxr-xr-x 1 root root 38792 Sep 21 2022 mktemp + -rwxr-xr-x 1 root root 63016 Mar 24 00:20 more + -rwsr-xr-x 1 root root 58912 Mar 24 00:20 mount + -rwxr-xr-x 1 root root 13856 Mar 24 00:20 mountpoint + -rwxr-xr-x 1 root root 157932 Sep 21 2022 mv + lrwxrwxrwx 1 root root 8 Dec 20 03:33 nisdomainname -> hostname + lrwxrwxrwx 1 root root 14 Apr 3 20:25 pidof -> /sbin/killall5 + -rwxr-xr-x 1 root root 38792 Sep 21 2022 pwd + lrwxrwxrwx 1 root root 4 Apr 24 11:24 rbash -> bash + -rwxr-xr-x 1 root root 51080 Sep 21 2022 readlink + -rwxr-xr-x 1 root root 75720 Sep 21 2022 rm + -rwxr-xr-x 1 root root 51080 Sep 21 2022 rmdir + -rwxr-xr-x 1 root root 22308 Nov 3 06:31 run-parts + -rwxr-xr-x 1 root root 133224 Jan 6 09:55 sed + lrwxrwxrwx 1 root root 9 May 3 10:52 sh -> /bin/bash + -rwxr-xr-x 1 root root 38760 Sep 21 2022 sleep + -rwxr-xr-x 1 root root 87976 Sep 21 2022 stty + -rwsr-xr-x 1 root root 83492 Mar 24 00:20 su + -rwxr-xr-x 1 root root 38792 Sep 21 2022 sync + -rwxr-xr-x 1 root root 598456 Apr 7 04:25 tar + -rwxr-xr-x 1 root root 13860 Nov 3 06:31 tempfile + -rwxr-xr-x 1 root root 120776 Sep 21 2022 touch + -rwxr-xr-x 1 root root 34664 Sep 21 2022 true + -rwxr-xr-x 1 root root 17892 Mar 23 22:38 ulockmgr_server + -rwsr-xr-x 1 root root 30236 Mar 24 00:20 umount + -rwxr-xr-x 1 root root 38760 Sep 21 2022 uname + -rwxr-xr-x 2 root root 2346 Apr 10 2022 uncompress + -rwxr-xr-x 1 root root 162152 Sep 21 2022 vdir + -rwxr-xr-x 1 root root 71216 Mar 24 00:20 wdctl + lrwxrwxrwx 1 root root 8 Dec 20 03:33 ypdomainname -> hostname + -rwxr-xr-x 1 root root 1984 Apr 10 2022 zcat + -rwxr-xr-x 1 root root 1678 Apr 10 2022 zcmp + -rwxr-xr-x 1 root root 6460 Apr 10 2022 zdiff + -rwxr-xr-x 1 root root 29 Apr 10 2022 zegrep + -rwxr-xr-x 1 root root 29 Apr 10 2022 zfgrep + -rwxr-xr-x 1 root root 2081 Apr 10 2022 zforce + -rwxr-xr-x 1 root root 8103 Apr 10 2022 zgrep + -rwxr-xr-x 1 root root 2206 Apr 10 2022 zless + -rwxr-xr-x 1 root root 1842 Apr 10 2022 zmore + -rwxr-xr-x 1 root root 4577 Apr 10 2022 znew +I: user script /srv/workspace/pbuilder/11393/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -286,7 +318,7 @@ Get: 69 http://deb.debian.org/debian bookworm/main i386 pkgconf-bin i386 1.8.1-1 [29.8 kB] Get: 70 http://deb.debian.org/debian bookworm/main i386 pkgconf i386 1.8.1-1 [25.9 kB] Get: 71 http://deb.debian.org/debian bookworm/main i386 pkg-config i386 1.8.1-1 [13.7 kB] -Fetched 49.7 MB in 1s (43.6 MB/s) +Fetched 49.7 MB in 1s (48.5 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:i386. (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 ... 19604 files and directories currently installed.) @@ -597,8 +629,19 @@ Writing extended state information... Building tag database... -> Finished parsing the build-deps +Reading package lists... +Building dependency tree... +Reading state information... +usrmerge is already the newest version (35). +0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/xtb-6.5.1/ && 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_6.5.1-3_source.changes +I: user script /srv/workspace/pbuilder/11393/tmp/hooks/A99_set_merged_usr starting +Re-configuring usrmerge... +removed '/etc/unsupported-skip-usrmerge-conversion' +The system has been successfully converted. +I: user script /srv/workspace/pbuilder/11393/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/xtb-6.5.1/ && 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_6.5.1-3_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.5.1-3 dpkg-buildpackage: info: source distribution unstable @@ -676,20 +719,16 @@ debian/rules override_dh_auto_build make[1]: Entering directory '/build/xtb-6.5.1' dh_auto_build - cd obj-i686-linux-gnu && LC_ALL=C.UTF-8 ninja -j16 -v + cd obj-i686-linux-gnu && LC_ALL=C.UTF-8 ninja -j7 -v [1/299] cc -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.5.1.p/src_mctc_signal.c.o -MF libxtb.so.6.5.1.p/src_mctc_signal.c.o.d -o libxtb.so.6.5.1.p/src_mctc_signal.c.o -c ../src/mctc/signal.c [2/299] cc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.5.1.p -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -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 [3/299] /usr/bin/meson --internal depscan xtb.p/xtb.dat xtb.p/depscan.dd /build/xtb-6.5.1/obj-i686-linux-gnu/xtb.p/xtb-deps.json [4/299] /usr/bin/meson --internal depscan libxtb.so.6.5.1.p/xtb.dat libxtb.so.6.5.1.p/depscan.dd /build/xtb-6.5.1/obj-i686-linux-gnu/libxtb.so.6.5.1.p/xtb-deps.json -[5/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 -[6/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 -[7/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 -[8/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_api_version.f90.o -c ../src/api/version.f90 -[9/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 -[10/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 -[11/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 -[12/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 -[13/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f +[5/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 +[6/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_api_version.f90.o -c ../src/api/version.f90 +[7/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 +[8/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 +[9/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f ../src/gfnff/math.f:61:14: 61 | , rab,rbc,thab,thbc,valijk, @@ -705,10 +744,8 @@ 62 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[14/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 -[15/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 -[16/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 -[17/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f +[10/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 +[11/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f ../src/gfnff/gfnff_rab.f:31:24: 31 | integer m,i,j,k,ii,jj,ati,atj,ir,jr @@ -739,42 +776,17 @@ 184 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[18/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 -[19/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[20/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 -[21/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 -[22/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 -[23/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 -[24/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 -[25/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 -[26/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 -[27/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 -[28/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 -[29/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 -[30/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 -[31/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 -[32/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 -[33/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 -[34/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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: - - 122 | integer :: pos, last, length - | 1 -Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] -[35/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 -[36/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 -[37/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 -[38/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 +[12/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 +[13/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 +[14/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 +[15/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 +[16/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 +[17/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 +[18/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 +[19/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 +[20/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 +[21/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 +[22/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 ../src/mctc/resize.f90:121:27: 121 | integer :: length, order, currentLength @@ -790,8 +802,49 @@ 144 | end subroutine resizeReal | ^ note: ‘.tmp’ was declared here -[39/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 -[40/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 +[23/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 +[24/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 +[25/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 +[26/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 +[27/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 +[28/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 +[29/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 +[30/299] cc -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.5.1.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 ; + | ^ +[31/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 +[32/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 +[33/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 +[34/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 +[35/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 +[36/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 +[37/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 +[38/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 +[39/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 +[40/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 +[41/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 +[42/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 +[43/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -817,9 +870,8 @@ 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] -[41/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 -[42/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 -[43/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 +[44/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 +[45/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 ../src/mctc/mctc_strings.f90:282:13: 282 | if(abs(rnum)>huge(inum)) then @@ -830,173 +882,45 @@ 263 | rnum=rnumd | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[44/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 -[45/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 -[46/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 -[47/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 -[48/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 -[49/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 -[50/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_param.f90.o -c ../src/type/param.f90 -[51/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 -[52/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 -[53/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 -[54/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_cqpath.f90.o -c ../src/cqpath.f90 -../src/cqpath.f90:521:16: - - 521 | integer :: i,j,k,sr,so,x,nn - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:512:37: - - 512 | subroutine cqpath_read_pathfile(fn,nl,nat,nstr,file_xyz,iat,energy) - | 1 -Warning: Unused dummy argument ‘nl’ at (1) [-Wunused-dummy-argument] -../src/cqpath.f90:521:26: - - 521 | integer :: i,j,k,sr,so,x,nn - | 1 -Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:490:16: - - 490 | real(8) :: b,c,d - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:490:18: - - 490 | real(8) :: b,c,d - | 1 -Warning: Unused variable ‘c’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:490:20: - - 490 | real(8) :: b,c,d - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:487:19: - - 487 | integer :: i,so,sr - | 1 -Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:344:17: - - 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 - | 1 -Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:344:23: - - 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 - | 1 -Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:350:18: - - 350 | integer :: i,j,nf - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:14: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:17: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:20: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:23: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:26: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:29: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:128:39: - - 128 | subroutine cqpath_repos(n,m_repos,x,e,g,x2) - | 1 -Warning: Unused dummy argument ‘g’ at (1) [-Wunused-dummy-argument] -../src/cqpath.f90:45:28: - - 45 | real(8) :: strecke_X_inc, temp_strecke_X - | 1 -Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:45:44: +[46/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 +[47/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 +[48/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 +[49/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 +[50/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 +[51/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 +[52/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 +../src/mctc/mctc_filetools.f90:140:38: - 45 | real(8) :: strecke_X_inc, temp_strecke_X - | 1 -Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:261:45: + 140 | character(len=:),allocatable :: tmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[53/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 +[54/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 +[55/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 +[56/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 +[57/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 +../src/mctc/blas/wrap3.f90:77:41: - 261 | x_wert = x_wert + x_schritt*e2(i) - | ^ -Warning: ‘x_wert’ may be used uninitialized [-Wmaybe-uninitialized] -../src/cqpath.f90:151:18: + 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: - 151 | real(8) x_wert, x_anfang, x_ende, x_schritt - | ^ -note: ‘x_wert’ was declared here -[55/299] cc -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.5.1.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 ; - | ^ -[56/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 -[57/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_options.f90.o -c ../src/type/options.f90 -[58/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 -[59/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 -[60/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 -[61/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 + 61 | character(len=1) :: tra, trb + | 1 +Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] +[58/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 +[59/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_options.f90.o -c ../src/type/options.f90 +[60/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 ../src/gfnff/topology.f90:149:0: 149 | 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] -[62/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[63/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_data.f90.o -c ../src/type/data.f90 -[64/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 -[65/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 -../src/type/timer.f90:121:23: - - 121 | msg = self%tag(i) - | 1 -Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] -[66/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_restart.f90.o -c ../src/type/restart.f90 -[67/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_state.f90.o -c ../src/solv/state.f90 -[68/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 +[61/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_param.f90.o -c ../src/type/param.f90 +[62/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 +[63/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 +[64/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 ../src/type/atomlist.f90:348:42: 348 | character(len=:), allocatable :: buffer @@ -1067,26 +991,9 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[69/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 -[70/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_aoparam.f90.o -c ../src/aoparam.f90 -[71/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 -[72/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 -[73/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 +[65/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 +[66/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 +[67/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -1152,23 +1059,504 @@ 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[74/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 -[75/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_elem.f90.o -c ../src/elem.f90 -../src/elem.f90:48:8: +[68/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_data.f90.o -c ../src/type/data.f90 +[69/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_environment.f90.o -c ../src/type/environment.f90 +../src/type/environment.f90:236:17: - 48 | do j=1,l - | ^ -Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] -../src/elem.f90:45:28: + 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: - 45 | if(key1(i:i).ne.' ') L=i + 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] +[70/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 +../src/type/timer.f90:121:23: + + 121 | msg = self%tag(i) + | 1 +Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] +[71/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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: + + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] +[72/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 +[73/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 +../src/gfnff/gdisp0.f90:103:36: + + 103 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:43:36: + + 43 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:28:28: + + 28 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) | ^ -note: ‘l’ was declared here -[76/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 -[77/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 -[78/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 -[79/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 -[80/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 +Warning: ‘weight_references’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:147:24: + + 147 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) + | ^ +Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:349:43: + + 349 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) + | ^ +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[74/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 +[75/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 +../src/coulomb/ewald.f90:389:36: + + 389 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:321:36: + + 321 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:239:36: + + 239 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +[76/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 +[77/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 +[78/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 +../src/mctc/mctc_init.F90:21:7: + + 21 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +[79/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 +../src/mctc/error.f90:69:29: + + 69 | subroutine xtb_wsigint(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +../src/mctc/error.f90:78:30: + + 78 | subroutine xtb_wsigterm(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +[80/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 +../src/gfnff/gfnff_param.f90:354:31: + + 354 | subroutine gfnff_set_param(n, gen, param) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +[81/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 +[82/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_restart.f90.o -c ../src/type/restart.f90 +[83/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 +[84/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 +../src/mctc/lapack/trf.f90:393:47: + + 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: + + 362 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +[85/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 +[86/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 +[87/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 +[88/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 +../src/gfnff/frag_hess.f90:216:36: + + 216 | 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.f90:501:19: + + 51 | subroutine eigsort4(lab,ew,u) + | 2 +...... + 501 | subroutine eigsort4(lab,u,ew) + | 1 +Warning: INTENT mismatch in argument 'lab' between (1) and (2) +../src/gfnff/frag_hess.f90:361:47: + + 361 | integer :: i,j,ii,jj,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:95:43: + + 95 | integer :: assigned_to_frag(nspin) + | 1 +Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:532:24: + + 532 | pure subroutine com(n,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[89/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[90/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 +[91/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 +[92/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 +[93/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_state.f90.o -c ../src/solv/state.f90 +[94/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 +../src/type/wignerseitzcell.f90:121:30: + + 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: + + 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight + | 1 +Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] +../src/type/wignerseitzcell.f90:202:80: + + 202 | call bisectSearch(nWs, wsDist2(1:nWs), wsDist2(1)+wsTol2, tolSameDist2) + | ^ +Warning: ‘nws’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/wignerseitzcell.f90:121:53: + + 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs + | ^ +note: ‘nws’ declared here +[95/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 +[96/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 +[97/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_aoparam.f90.o -c ../src/aoparam.f90 +[98/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 +[99/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[100/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 +../src/solv/kernel.f90:731:31: + + 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: + + 677 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:678:28: + + 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:677:25: + + 677 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:672:24: + + 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 ‘arg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:618:34: + + 618 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:613:24: + + 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 ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:33: + + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:525:33: + + 525 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:22: + + 527 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:525:24: + + 525 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:17: + + 527 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:520:19: + + 520 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:520:23: + + 520 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:526:52: + + 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: + + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:28: + + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 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: + + 423 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:33: + + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:421:33: + + 421 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:416:19: + + 416 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:416:23: + + 416 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:24: + + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:28: + + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:20: + + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:311:54: + + 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: + + 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: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:208:37: + + 208 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:210:23: + + 210 | real(wp) :: gg, expa + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:208:26: + + 208 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:210:17: + + 210 | real(wp) :: gg, expa + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:204:21: + + 204 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:204:26: + + 204 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:209:65: + + 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: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:30: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:20: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:36: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:100:37: + + 100 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:101:40: + + 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: + + 100 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:96:21: + + 96 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:96:26: + + 96 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:25: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:30: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:20: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +[101/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 +[102/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 ../src/approxrab.f90:216:17: 216 | integer :: iat,jat,ati,atj @@ -1229,63 +1617,76 @@ 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] -[81/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_foden.f90.o -c ../src/foden.f90 -[82/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_expire.f90.o -c ../src/expire.f90 -../src/expire.f90:27:20: +[103/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 +../src/solv/input.F90:90:0: - 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: + 90 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & + | +Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] +[104/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 +../src/mctc/math.f90:171:17: - 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: + 171 | integer i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[105/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 +../src/bfgs.f90:131:37: - 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[83/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 -[84/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_environment.f90.o -c ../src/type/environment.f90 -../src/type/environment.f90:236:17: + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:131:50: - 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: + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:131:44: - 245 | logical :: isError0 - | 1 -Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] -../src/type/environment.f90:187:18: + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:105:28: - 187 | integer :: iLog - | 1 -Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] -[85/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_ifind.f90.o -c ../src/ifind.f90 -../src/ifind.f90:33:18: + 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: - 33 | end function ifind - | ^ -Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/ifind.f90:22:16: + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:37: - 22 | integer i,mem - | ^ -note: ‘mem’ was declared here -[86/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_fragment.f90.o -c ../src/fragment.f90 -../src/fragment.f90:75:39: + 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: - 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: + 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: - 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] -[87/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 + 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: + + 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: + + 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: + + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] +[106/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 +[107/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -1326,171 +1727,37 @@ 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[88/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 -[89/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 -../src/fixparam.f90:86:23: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:25: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:30: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[90/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 -[91/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 -[92/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_drsp.f.o -c ../src/drsp.f -../src/drsp.f:185:72: - - 185 | 10 E(I-1) = E(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:214:72: - - 214 | 50 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) -../src/drsp.f:336:72: - - 336 | 10 E2(I-1) = E2(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:368:72: - - 368 | 60 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/drsp.f:611:72: - - 611 | DO 80 K = 1, J - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) -../src/drsp.f:418:31: +[108/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 +../src/mctc/linalg.f90:232:109: - 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:40: + 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: - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:44: + 306 | real(dp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/mctc/linalg.f90:271:34: - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:27: + 271 | real(sp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +[109/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_broyden.f90.o -c ../src/broyden.f90 +../src/broyden.f90:42:14: - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:60:18: + 42 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/broyden.f90:62:18: - 60 | real(wp) esp,eta + 62 | real(wp) tmp(n) | 1 -Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] -../src/drsp.f:394:13: - - 394 | IF (ABS (E2(L)).LE.ABS (C/H)) GO TO 80 - | ^ -Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] -../src/drsp.f:347:10: - - 347 | C = B * B - | ^ -note: ‘c’ was declared here -[93/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[94/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[95/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 -[96/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 -[97/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 -../src/mctc/mctc_init.F90:21:7: - - 21 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -[98/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 -../src/mctc/error.f90:69:29: - - 69 | subroutine xtb_wsigint(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -../src/mctc/error.f90:78:30: - - 78 | subroutine xtb_wsigterm(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -[99/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 -[100/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_define.f90.o -c ../src/define.f90 -[101/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lin.f90.o -c ../src/lin.f90 -[102/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 -[103/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 -../src/mctc/blas/wrap3.f90:77:41: - - 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: - - 61 | character(len=1) :: tra, trb - | 1 -Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] -[104/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 -[105/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 -../src/coulomb/ewald.f90:389:36: - - 389 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:321:36: - - 321 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:239:36: - - 239 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[106/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 -[107/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[110/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 ../src/solv/ddcosmo/core.f90:803:6: 803 | VS=cthe @@ -1606,24 +1873,7 @@ 1462 | pure subroutine ddmkxi(self, s, xi) | ^ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[108/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 -../src/mctc/lapack/trf.f90:393:47: - - 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: - - 362 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -[109/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 -../src/gfnff/gfnff_param.f90:354:31: - - 354 | subroutine gfnff_set_param(n, gen, param) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -[110/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 +[111/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -2289,1069 +2539,686 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[111/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 -[112/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 -../src/bfgs.f90:131:37: - - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:131:50: +[112/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 +../src/xtb/data.f90:690:42: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:131:44: + 690 | integer :: nElem, iZp, iSh, lAng, iKind + | 1 +Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] +../src/xtb/data.f90:619:35: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:105:28: + 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +../src/xtb/data.f90:368:36: - 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: + 368 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[113/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_cqpath.f90.o -c ../src/cqpath.f90 +../src/cqpath.f90:521:16: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:37: + 521 | integer :: i,j,k,sr,so,x,nn + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:512:37: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + 512 | subroutine cqpath_read_pathfile(fn,nl,nat,nstr,file_xyz,iat,energy) | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:50: - - 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: - - 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: - - 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: +Warning: Unused dummy argument ‘nl’ at (1) [-Wunused-dummy-argument] +../src/cqpath.f90:521:26: - 20 | subroutine bfgs(nat3,gnorm,grad,grado,dx,hess) + 521 | integer :: i,j,k,sr,so,x,nn | 1 -Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] -../src/bfgs.f90:48:31: - - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[113/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 -[114/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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: - - 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: - - 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: - - 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: - - 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: - - 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: +Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:490:16: - 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: + 490 | real(8) :: b,c,d + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:490:18: - 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: + 490 | real(8) :: b,c,d + | 1 +Warning: Unused variable ‘c’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:490:20: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + 490 | real(8) :: b,c,d | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[115/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:24: - - 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: - - 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] -[116/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 -[117/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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: +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:487:19: - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:305:48: + 487 | integer :: i,so,sr + | 1 +Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:344:17: - 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: + 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 + | 1 +Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:344:23: - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | ^ -note: ‘r1’ was declared here -[118/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 -[119/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lopt.f90.o -c ../src/lopt.f90 -../src/lopt.f90:233:9: + 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 + | 1 +Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:350:18: - 233 | 200 continue - | 1 -Warning: Label 200 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:223:12: + 350 | integer :: i,j,nf + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:14: - 223 | 110 ij=ij+1 - | 1 -Warning: Label 110 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:213:20: + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:17: - 213 | 90 jl=jl+l - | 1 -Warning: Label 90 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:200:20: + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:20: - 200 | 70 jl=jl+l + 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 -Warning: Label 70 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:159:17: - - 159 | 40 continue - | 1 -Warning: Label 40 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:137:17: +Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:23: - 137 | 30 b=b+aqu*aux1**2-aux2**2 - | 1 -Warning: Label 30 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:100:8: + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:26: - 100 | 22 continue - | 1 -Warning: Label 22 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:98:11: + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:29: - 98 | 21 opn=opn+op(i,k)**2 - | 1 -Warning: Label 21 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:83:11: + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:128:39: - 83 | 20 d(i,i)=a1 - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:81:14: + 128 | subroutine cqpath_repos(n,m_repos,x,e,g,x2) + | 1 +Warning: Unused dummy argument ‘g’ at (1) [-Wunused-dummy-argument] +../src/cqpath.f90:45:28: - 81 | 10 d(j,i)=a0-accr*i+accr*i*j - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:37:18: + 45 | real(8) :: strecke_X_inc, temp_strecke_X + | 1 +Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:45:44: - 37 | integer :: auxi - | 1 -Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[120/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 -../src/gfnff/frag_hess.f90:216:36: + 45 | real(8) :: strecke_X_inc, temp_strecke_X + | 1 +Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:261:45: - 216 | 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.f90:501:19: + 261 | x_wert = x_wert + x_schritt*e2(i) + | ^ +Warning: ‘x_wert’ may be used uninitialized [-Wmaybe-uninitialized] +../src/cqpath.f90:151:18: - 51 | subroutine eigsort4(lab,ew,u) - | 2 -...... - 501 | subroutine eigsort4(lab,u,ew) - | 1 -Warning: INTENT mismatch in argument 'lab' between (1) and (2) -../src/gfnff/frag_hess.f90:361:47: + 151 | real(8) x_wert, x_anfang, x_ende, x_schritt + | ^ +note: ‘x_wert’ was declared here +[114/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 +[115/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_david2.f90.o -c ../src/david2.f90 +../src/david2.f90:250:35: - 361 | integer :: i,j,ii,jj,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:95:43: + 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david2.f90:241:42: - 95 | integer :: assigned_to_frag(nspin) - | 1 -Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:532:24: + 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: - 532 | pure subroutine com(n,at,xyz,sum3) + 239 | integer iter,ineue(1),janf!,lun1,lun2 | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[121/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_locmode.f90.o -c ../src/locmode.f90 -../src/locmode.f90:22:26: - - 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: - - 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) - | 1 -Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:29: +Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] +../src/david2.f90:239:29: - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + 239 | integer iter,ineue(1),janf!,lun1,lun2 | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:42: +Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] +../src/david2.f90:240:49: - 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: + 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu + | 1 +Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] +../src/david2.f90:250:52: - 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: + 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david2.f90:52:35: - 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: + 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david2.f90:45:42: - 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: + 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: - 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: + 43 | integer iter,ineue(1),janf,lun1,lun2 + | 1 +Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] +../src/david2.f90:43:29: - 41 | nvar=highest-6 - | ^ -Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] -../src/locmode.f90:29:50: + 43 | integer iter,ineue(1),janf,lun1,lun2 + | 1 +Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] +../src/david2.f90:44:49: - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | ^ -note: ‘highest’ was declared here -[122/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_header.f90.o -c ../src/header.f90 -[123/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 -../src/freq/io.f90:84:28: + 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu + | 1 +Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] +../src/david2.f90:52:52: - 84 | character(len=5) :: adum - | 1 -Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] -[124/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_onetri.f90.o -c ../src/onetri.f90 -../src/onetri.f90:59:68: + 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +[116/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 +[117/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 +[118/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_define.f90.o -c ../src/define.f90 +[119/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 +[120/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_elem.f90.o -c ../src/elem.f90 +../src/elem.f90:48:8: - 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: + 48 | do j=1,l + | ^ +Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] +../src/elem.f90:45:28: - 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) -[125/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pqn.f90.o -c ../src/pqn.f90 -../src/pqn.f90:60:18: + 45 | if(key1(i:i).ne.' ') L=i + | ^ +note: ‘l’ was declared here +[121/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_drsp.f.o -c ../src/drsp.f +../src/drsp.f:185:72: - 60 | end function ncore - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/pqn.f90:37:37: + 185 | 10 E(I-1) = E(I) + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) +../src/drsp.f:214:72: - 37 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[126/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 -../src/type/wignerseitzcell.f90:121:30: + 214 | 50 D(I) = D(I) - H + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) +../src/drsp.f:336:72: - 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: + 336 | 10 E2(I-1) = E2(I) + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) +../src/drsp.f:368:72: - 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight - | 1 -Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] -../src/type/wignerseitzcell.f90:202:80: + 368 | 60 D(I) = D(I) - H + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/drsp.f:611:72: - 202 | call bisectSearch(nWs, wsDist2(1:nWs), wsDist2(1)+wsTol2, tolSameDist2) - | ^ -Warning: ‘nws’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/wignerseitzcell.f90:121:53: + 611 | DO 80 K = 1, J + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) +../src/drsp.f:418:31: - 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs - | ^ -note: ‘nws’ declared here -[127/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 -../src/xtb/data.f90:690:42: + 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:40: - 690 | integer :: nElem, iZp, iSh, lAng, iKind - | 1 -Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] -../src/xtb/data.f90:619:35: + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:44: - 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -../src/xtb/data.f90:368:36: + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:27: - 368 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[128/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_intpack.f90.o -c ../src/intpack.f90 -../src/intpack.f90:1436:29: + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:60:18: - 1436 | integer u,v,w,uvwt,rstt,uvwth - | 1 -Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] -../src/intpack.f90:1005:34: + 60 | real(wp) esp,eta + | 1 +Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] +../src/drsp.f:394:13: - 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: + 394 | IF (ABS (E2(L)).LE.ABS (C/H)) GO TO 80 + | ^ +Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] +../src/drsp.f:347:10: - 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: + 347 | C = B * B + | ^ +note: ‘c’ was declared here +[122/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 +../src/gfnff/gfnff_ini2.f90:1609:23: - 38 | real(wp) :: e(3),d(3),olap3,efact,val - | 1 -Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[129/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_neighbor.f90.o -c ../src/neighbor.f90 -../src/neighbor.f90:178:45: + 1609 | integer i,j,no,nc + | 1 +Warning: Unused variable ‘nc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1462:56: - 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: + 1462 | integer i,ni,newi,j,newatom,tag,d,i1,ni1,iii,ii,jj,k,lin + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1326:30: - 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: + 1326 | subroutine goedeckera(env,n,at,nb,pair,q,es,topo) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:1349:28: - 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: + 1349 | real(wp) :: tsqrt2pi,bohr + | 1 +Warning: Unused variable ‘bohr’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1342:30: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + 1342 | integer :: m,i,j,k,l,ii,jj,kk | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:33: +../src/gfnff/gfnff_ini2.f90:1342:22: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + 1342 | integer :: m,i,j,k,l,ii,jj,kk + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1342:33: + + 1342 | integer :: m,i,j,k,l,ii,jj,kk | 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: +../src/gfnff/gfnff_ini2.f90:1342:24: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + 1342 | integer :: m,i,j,k,l,ii,jj,kk | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:33: +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1343:20: - 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: + 1343 | integer :: ij,lj + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1326:33: - 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: + 1326 | subroutine goedeckera(env,n,at,nb,pair,q,es,topo) + | 1 +Warning: Unused dummy argument ‘nb’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:1347:20: - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:27: + 1347 | real(wp) :: r2,r0 + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1346:27: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + 1346 | real(wp) :: gammij,sief1,sief2 | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:30: - - 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: +Warning: Unused variable ‘sief1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1346:33: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + 1346 | real(wp) :: gammij,sief1,sief2 | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:36: - - 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: - - 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: +Warning: Unused variable ‘sief2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1298:24: - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + 1298 | integer n,ii,k,j,m,i,sc1 | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[130/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_matinv.f90.o -c ../src/matinv.f90 -../src/matinv.f90:47:21: +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1147:47: - 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: + 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 + | 1 +Warning: Unused variable ‘a10’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1147:37: - 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: + 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 + | 1 +Warning: Unused variable ‘a7’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1147:40: - 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: + 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 + | 1 +Warning: Unused variable ‘a8’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1147:43: - 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: + 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 + | 1 +Warning: Unused variable ‘a9’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1140:25: - 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: + 1140 | subroutine getring36(n,at,nbin,a0_in,cout,irout) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:1152:21: - 90 | a(i,j) = temp + 1152 | real*8 w(n),av,sd | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:98:21: +Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1145:47: - 98 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[131/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pbc.f90.o -c ../src/pbc.f90 -[132/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 -../src/gfnff/gdisp0.f90:103:36: + 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 + | 1 +Warning: Unused variable ‘i10’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1145:37: - 103 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:43:36: + 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 + | 1 +Warning: Unused variable ‘i7’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1145:40: - 43 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:28:28: + 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 + | 1 +Warning: Unused variable ‘i8’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1145:43: - 28 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) - | ^ -Warning: ‘weight_references’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:147:24: + 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 + | 1 +Warning: Unused variable ‘i9’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1151:64: - 147 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) - | ^ -Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:349:43: + 1151 | integer adum1(0:n),adum2(0:n),kk,j,idum(maxr),same(maxr),k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1146:47: - 349 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) - | ^ -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[133/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 -[134/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 -../src/pseudodiag.f90:91:37: + 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 + | 1 +Warning: Unused variable ‘n10’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1146:37: - 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) + 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/pseudodiag.f90:92:36: +Warning: Unused variable ‘n7’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1146:40: - 92 | betaarr(i_occ,i_virt) = -sign(sqrt(1.d0-alphaarr(i_occ,i_virt)*alphaarr(i_occ,i_virt)),c) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/pseudodiag.f90:50:14: + 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 + | 1 +Warning: Unused variable ‘n8’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1146:43: - 50 | real*8:: b - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:48:20: + 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 + | 1 +Warning: Unused variable ‘n9’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1152:24: - 48 | integer :: bound - | 1 -Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:44:36: + 1152 | real*8 w(n),av,sd + | 1 +Warning: Unused variable ‘sd’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1128:17: - 44 | integer:: blocksize, batch, dest, nproc - | 1 -Warning: Unused variable ‘dest’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:57:46: + 1128 | integer ati,atj + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1128:21: - 57 | integer, allocatable, save :: indizes(:,:) - | 1 -Warning: Unused variable ‘indizes’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:41:15: + 1128 | integer ati,atj + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1122:39: - 41 | integer:: j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:43:42: + 1122 | subroutine hbonds(i,j,ci,cj,param,topo) + | 1 +Warning: Unused dummy argument ‘param’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:1065:28: - 43 | integer:: aux_occ,aux_virt, loop_count - | 1 -Warning: Unused variable ‘loop_count’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:42:15: + 1065 | subroutine gfnff_hbset0(n,at,xyz,sqrab,topo,nhb1,nhb2,nxb,hbthr1,hbthr2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:1079:25: - 42 | integer:: m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[135/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 -../src/pbc_tools.f90:407:15: + 1079 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1065:32: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:17: + 1065 | subroutine gfnff_hbset0(n,at,xyz,sqrab,topo,nhb1,nhb2,nxb,hbthr1,hbthr2) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:818:27: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:19: + 818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:818:65: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[136/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 -[137/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 -[138/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_qsort.f90.o -c ../src/qsort.f90 -../src/qsort.f90:51:22: + 818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2) + | 1 +Warning: Unused dummy argument ‘hbthr2’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:830:25: - 51 | integer :: i, j, ii - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[139/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 -[140/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 -[141/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 -../src/solv/kernel.f90:731:31: + 830 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:818:31: - 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp + 818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2) | 1 -Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:677:30: +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:770:26: - 677 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:678:28: + 770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:770:73: - 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:677:25: + 770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2) + | 1 +Warning: Unused dummy argument ‘hbthr2’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:783:25: - 677 | real(wp) :: aa, r2, gg, arg, bp + 783 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:672:24: - - 672 | integer :: i, j, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:618:30: +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:770:30: - 618 | real(wp) :: aa, r2, gg, arg, bp + 770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2) | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:618:34: - - 618 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:613:24: - - 613 | integer :: i, j, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:26: +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:697:27: - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:33: + 697 | subroutine gfnff_hbset(n,at,xyz,sqrab,topo,nlist,hbthr1,hbthr2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:709:25: - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:525:33: + 709 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:440:32: - 525 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:22: + 440 | subroutine ringsatom(n,i,c,s,rings) + | 1 +Warning: Unused dummy argument ‘c’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_ini2.f90:442:21: - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:525:24: + 442 | integer n,i,k,l,c(10,20,n),s(20,n),rings,rings1 + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:442:53: - 525 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:17: + 442 | integer n,i,k,l,c(10,20,n),s(20,n),rings,rings1 + | 1 +Warning: Unused variable ‘rings1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:58:20: - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:520:19: + 58 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:53:25: - 520 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:520:23: + 53 | logical etacoord,da,strange_iat,metal_iat + | 1 +Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:58:22: - 520 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:526:52: + 58 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:56:67: - 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: + 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm + | 1 +Warning: Unused variable ‘hc_crit’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:56:17: - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:28: + 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:56:29: - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:20: + 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:53:47: - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:423:26: + 53 | logical etacoord,da,strange_iat,metal_iat + | 1 +Warning: Unused variable ‘metal_iat’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:56:26: - 423 | real(wp) :: gg,expa,aii,egb + 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:33: - - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:421:33: - - 421 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:416:19: - - 416 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:416:23: +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:56:79: - 416 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:24: + 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm + | 1 +Warning: Unused variable ‘nnf’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:58:14: - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:28: + 58 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:53:37: - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:20: + 53 | logical etacoord,da,strange_iat,metal_iat + | 1 +Warning: Unused variable ‘strange_iat’ declared at (1) [-Wunused-variable] +[123/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 +[124/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_expire.f90.o -c ../src/expire.f90 +../src/expire.f90:27:20: - 424 | real(wp) :: r0vdw,r01,r02,ar02 + 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:311:54: - - 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: - - 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: - - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:208:37: - - 208 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:210:23: +Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] +../src/expire.f90:30:9: - 210 | real(wp) :: gg, expa - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:208:26: + 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: - 208 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:210:17: + 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[125/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 +[126/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_david.f.o -c ../src/david.f +../src/david.f:653:17: - 210 | real(wp) :: gg, expa + 653 | integer i,m,mp1 | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:204:21: +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:653:21: - 204 | integer :: i, j, k, nnj + 653 | integer i,m,mp1 | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:204:26: - - 204 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:209:65: - - 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: - - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:30: +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:328:17: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:20: + 328 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:328:21: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:36: + 328 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:60:36: - 103 | real(wp) :: r0vdw, r01, r02, ar02 + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:100:37: - - 100 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:101:40: +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:60:53: - 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: + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:385:36: - 100 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:96:21: + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:385:53: - 96 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:96:26: + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:53:65: - 96 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:25: + 53 | integer iideks(nr*maxiter),mx2,idum,j,jalt,ilauf,jneu,nneue + | ^ +Warning: ‘nneue’ may be used uninitialized [-Wmaybe-uninitialized] +../src/david.f:54:72: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:30: + 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:378:65: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:20: + 378 | integer iideks(nr*maxiter),mx2,idum,j,jalt,ilauf,jneu,nneue + | ^ +Warning: ‘nneue’ may be used uninitialized [-Wmaybe-uninitialized] +../src/david.f:379:72: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[142/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 -../src/xtb/halogen.f90:47:20: + 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 + | ^ +Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] +[127/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_foden.f90.o -c ../src/foden.f90 +[128/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 +../src/xtb/gfn1.f90:710:27: - 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: + 710 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:636:17: - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + 636 | integer :: iZp, iSh, jSh | 1 -Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:44:15: - - 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: - - 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: - - 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: +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:33: - 45 | real(wp) :: cc,r0ax,t13,t14,t16 - | 1 -Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[143/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_dipole.f90.o -c ../src/dipole.f90 -../src/dipole.f90:94:27: + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:27: - 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) + 635 | integer :: mShell, nPrim, lAng | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/dipole.f90:38:65: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/dipole.f90:39:27: +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:637:27: - 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut + 637 | logical :: valShell(0:3) | 1 -Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] -../src/dipole.f90:34:22: - - 34 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:36: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:39: +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[129/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 +[130/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_fragment.f90.o -c ../src/fragment.f90 +../src/fragment.f90:75:39: - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:31: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:56: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:33: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:42: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:45: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:41: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:45: - - 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] -[144/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readl2.f90.o -c ../src/readl2.f90 -../src/readl2.f90:74:12: - - 74 | integer i,e,ty - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[145/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_printmold.f90.o -c ../src/printmold.f90 -../src/printmold.f90:49:30: - - 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: - - 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: - - 158 | real*8 dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:30: - - 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] -[146/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readl.f90.o -c ../src/readl.f90 -../src/readl.f90:121:5: - - 121 | 61 continue - | 1 -Warning: Label 61 at (1) defined but not used [-Wunused-label] -[147/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 -[148/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 -../src/solv/input.F90:90:0: - - 90 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & - | -Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] -[149/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:40: - - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:44: - - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:48: - - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] -[150/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_hlex.f90.o -c ../src/hlex.f90 -../src/hlex.f90:20:22: - - 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: - - 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: - - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/hlex.f90:37:25: +Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] +../src/fragment.f90:75:24: - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 + 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] -../src/hlex.f90:20:47: - - 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] -[151/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 -../src/mctc/math.f90:171:17: - - 171 | integer i, j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[152/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 -[153/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_broyden.f90.o -c ../src/broyden.f90 -../src/broyden.f90:42:14: - - 42 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/broyden.f90:62:18: - - 62 | real(wp) tmp(n) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[154/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 +[131/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 ../src/solv/ddcosmo/solver.f90:532:26: 532 | integer :: iat, istatus @@ -3419,978 +3286,646 @@ 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ note: ‘bmat.dim[0].ubound’ was declared here -[155/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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: +[132/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_ifind.f90.o -c ../src/ifind.f90 +../src/ifind.f90:33:18: - 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: + 33 | end function ifind + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/ifind.f90:22:16: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[156/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 -../src/shiftlp.f90:19:23: + 22 | integer i,mem + | ^ +note: ‘mem’ was declared here +[133/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 +[134/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 +../src/fixparam.f90:86:23: - 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) + 86 | integer :: i,ii,j,k,l,m,mm | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/shiftlp.f90:66:11: - - 66 | ez=zsave - | ^ -Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:61: - - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘zsave’ was declared here -../src/shiftlp.f90:65:11: - - 65 | ey=ysave - | ^ -Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:55: - - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘ysave’ was declared here -../src/shiftlp.f90:64:11: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:25: - 64 | ex=xsave - | ^ -Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:49: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:30: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘xsave’ was declared here -[157/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_makel.f90.o -c ../src/makel.f90 -[158/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 -../src/rmsd.f90:64:32: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +[135/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lin.f90.o -c ../src/lin.f90 +[136/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 +../src/gfn_prparam.f90:18:38: - 64 | character*80 atmp1,atmp2,atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/rmsd.f90:68:17: + 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: - 68 | integer n,idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[159/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_prmat.f90.o -c ../src/prmat.f90 -../src/prmat.f90:130:19: + 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: - 130 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:149:14: + 142 | subroutine gfn0_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +[137/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 +[138/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_header.f90.o -c ../src/header.f90 +[139/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_locmode.f90.o -c ../src/locmode.f90 +../src/locmode.f90:22:26: - 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: + 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: - 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: + 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) + | 1 +Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:29: - 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: + 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: - 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: + 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: - 188 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:191:22: + 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: - 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: + 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: - 221 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:240:14: + 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: - 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: + 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: - 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: + 41 | nvar=highest-6 + | ^ +Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] +../src/locmode.f90:29:50: - 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: + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | ^ +note: ‘highest’ was declared here +[140/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 +../src/xtb/halogen.f90:47:20: - 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: + 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: - 279 | DO 90 J=1,N + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:282:22: - - 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: - - 313 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:332:14: - - 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: +Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:44:15: - 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: + 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: - 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: + 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: - 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: + 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: - 371 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:374:22: + 45 | real(wp) :: cc,r0ax,t13,t14,t16 + | 1 +Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] +[141/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lindh.f90.o -c ../src/lindh.f90 +../src/lindh.f90:21:12: - 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: + 21 | integer k, l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lindh.f90:21:15: - 404 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:423:14: + 21 | integer k, l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:51: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 462 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:465:22: + 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: - 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: + 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: - 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: + 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: - 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: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +[142/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 +../src/dtrafo.f90:248:24: - 525 | 100 format(' # : ',2x,6(4x,i4,2x)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -[160/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_slater.f90.o -c ../src/slater.f90 -[161/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_spline2.f90.o -c ../src/spline2.f90 -[162/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_restart.f90.o -c ../src/restart.f90 -../src/restart.f90:173:32: + 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: - 173 | subroutine write_restart_gff(env,fname,nat,version,topo) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:152:27: + 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: - 152 | subroutine writeRestart(env,wfx,fname,gfn_method) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:105:19: + 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] +[143/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lopt.f90.o -c ../src/lopt.f90 +../src/lopt.f90:233:9: - 105 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/restart.f90:32:41: + 233 | 200 continue + | 1 +Warning: Label 200 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:223:12: - 32 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:46:19: + 223 | 110 ij=ij+1 + | 1 +Warning: Label 110 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:213:20: - 46 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[163/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 -../src/xtb/gfn1.f90:710:27: + 213 | 90 jl=jl+l + | 1 +Warning: Label 90 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:200:20: - 710 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:636:17: + 200 | 70 jl=jl+l + | 1 +Warning: Label 70 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:159:17: - 636 | integer :: iZp, iSh, jSh + 159 | 40 continue | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:33: - - 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 ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:637:27: - - 637 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[164/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 -../src/mctc/linalg.f90:232:109: +Warning: Label 40 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:137:17: - 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: + 137 | 30 b=b+aqu*aux1**2-aux2**2 + | 1 +Warning: Label 30 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:100:8: - 306 | real(dp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/mctc/linalg.f90:271:34: + 100 | 22 continue + | 1 +Warning: Label 22 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:98:11: - 271 | real(sp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -[165/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_surfac.f.o -c ../src/surfac.f -../src/surfac.f:30:51: + 98 | 21 opn=opn+op(i,k)**2 + | 1 +Warning: Label 21 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:83:11: - 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: + 83 | 20 d(i,i)=a1 + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:81:14: - 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -[166/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_timing.f90.o -c ../src/timing.f90 -[167/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_spline3.f90.o -c ../src/spline3.f90 -../src/spline3.f90:151:27: + 81 | 10 d(j,i)=a0-accr*i+accr*i*j + | 1 +Warning: Label 10 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:37:18: - 151 | integer ( kind = 4 ) info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -[168/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrbas.f90.o -c ../src/wrbas.f90 -../src/wrbas.f90:18:56: + 37 | integer :: auxi + | 1 +Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] +[144/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 +../src/freq/io.f90:84:28: - 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] -[169/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_setparam.f90.o -c ../src/setparam.f90 -../src/setparam.f90:141:26: + 84 | character(len=5) :: adum + | 1 +Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] +[145/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_intpack.f90.o -c ../src/intpack.f90 +../src/intpack.f90:1436:29: - 141 | integer,private :: idum - | 1 -Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] -[170/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrmo.f90.o -c ../src/wrmo.f90 -../src/wrmo.f90:18:34: + 1436 | integer u,v,w,uvwt,rstt,uvwth + | 1 +Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] +../src/intpack.f90:1005:34: - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + 1005 | pure subroutine opad1(l,m,n,ga,v,d) | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/wrmo.f90:18:40: - - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] -[171/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_getname.f90.o -c ../src/getname.f90 -[172/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 -../src/zmatpr.f90:29:17: - - 29 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[173/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_thermo.f90.o -c ../src/thermo.f90 -../src/thermo.f90:254:72: - - 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: - - 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: +Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] +../src/intpack.f90:38:24: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] -../src/thermo.f90:80:36: + 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: - 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) + 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1 -Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] -../src/thermo.f90:116:43: - - 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: +Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] +[146/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_matinv.f90.o -c ../src/matinv.f90 +../src/matinv.f90:47:21: - 120 | real(wp) :: wofrot,RT - | 1 -Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:37: + 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: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:32: + 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: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) | 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] -[174/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_david2.f90.o -c ../src/david2.f90 -../src/david2.f90:250:35: - - 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david2.f90:241:42: - - 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: - - 239 | integer iter,ineue(1),janf!,lun1,lun2 - | 1 -Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] -../src/david2.f90:239:29: - - 239 | integer iter,ineue(1),janf!,lun1,lun2 - | 1 -Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] -../src/david2.f90:240:49: - - 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu - | 1 -Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] -../src/david2.f90:250:52: +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:73:32: - 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david2.f90:52:35: + 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: - 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david2.f90:45:42: + 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: - 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: + 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: - 43 | integer iter,ineue(1),janf,lun1,lun2 - | 1 -Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] -../src/david2.f90:43:29: + 98 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[147/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_makel.f90.o -c ../src/makel.f90 +[148/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_dipole.f90.o -c ../src/dipole.f90 +../src/dipole.f90:94:27: - 43 | integer iter,ineue(1),janf,lun1,lun2 - | 1 -Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] -../src/david2.f90:44:49: + 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/dipole.f90:38:65: - 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu - | 1 -Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] -../src/david2.f90:52:52: + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/dipole.f90:39:27: - 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[175/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_printout.f90.o -c ../src/printout.f90 -../src/printout.f90:74:19: + 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut + | 1 +Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] +../src/dipole.f90:34:22: - 74 | real(wp) :: dum5 - | 1 -Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] -../src/printout.f90:72:15: + 34 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:36: - 72 | integer :: i,l,err - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/printout.f90:59:32: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:39: - 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: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:31: - 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: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:56: - 38 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[176/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_david.f.o -c ../src/david.f -../src/david.f:653:17: + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:33: - 653 | integer i,m,mp1 - | 1 + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:653:21: - - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:328:17: +../src/dipole.f90:37:42: - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:328:21: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:45: - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:60:36: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:41: - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:60:53: + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:45: - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:385:36: + 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] +[149/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_onetri.f90.o -c ../src/onetri.f90 +../src/onetri.f90:59:68: - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:385:53: + 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: - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:53:65: + 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) +[150/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_hlex.f90.o -c ../src/hlex.f90 +../src/hlex.f90:20:22: - 53 | integer iideks(nr*maxiter),mx2,idum,j,jalt,ilauf,jneu,nneue - | ^ -Warning: ‘nneue’ may be used uninitialized [-Wmaybe-uninitialized] -../src/david.f:54:72: + 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: - 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:378:65: + 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: - 378 | integer iideks(nr*maxiter),mx2,idum,j,jalt,ilauf,jneu,nneue - | ^ -Warning: ‘nneue’ may be used uninitialized [-Wmaybe-uninitialized] -../src/david.f:379:72: + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/hlex.f90:37:25: - 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[177/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 -[178/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scanparam.f90.o -c ../src/scanparam.f90 -../src/scanparam.f90:121:35: + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/hlex.f90:20:47: - 121 | subroutine setup_constrain_pot(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[179/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_qpot.f90.o -c ../src/qpot.f90 -../src/qpot.f90:202:48: + 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] +[151/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_neighbor.f90.o -c ../src/neighbor.f90 +../src/neighbor.f90:178:45: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 + 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/qpot.f90:200:13: - - 200 | logical da - | 1 -Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:27: +../src/neighbor.f90:178:27: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + 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/qpot.f90:201:18: +../src/neighbor.f90:176:27: - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:26: + 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: - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:23: + 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: - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:45: + 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: - 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: + 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: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + 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: + + 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/qpot.f90:202:30: +../src/neighbor.f90:178:30: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + 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/qpot.f90:136:18: - - 136 | integer i,j,k,l,n - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:26: - - 28 | character(80) fname,a80 - | 1 -Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] -../src/qpot.f90:26:33: - - 26 | integer i,j,k,nread,at(natoms) - | 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: - - 18 | subroutine qpotini(natoms,iat,xyz) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -../src/qpot.f90:26:22: - - 26 | integer i,j,k,nread,at(natoms) - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/qpot.f90:27:26: - - 27 | real(wp) xyzf(3,natoms),rij(3) - | 1 -Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:17: +../src/neighbor.f90:241:36: - 57 | integer n,nn,j,nat,k,nfix - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:23: + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:27: - 57 | integer n,nn,j,nat,k,nfix - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/qpot.f90:88:30: + 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: - 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[180/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 -[181/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readin.f90.o -c ../src/readin.f90 -../src/readin.f90:325:31: - - 325 | subroutine readlog(fname,nat,at,xyz,nstruc) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/readin.f90:336:26: - - 336 | real(wp) :: floats(3),f - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/readin.f90:338:18: - - 338 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/readin.f90:338:31: - - 338 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] -../src/readin.f90:280:21: - - 280 | integer :: i,j,k,l,err - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[182/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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: +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:33: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:44: + 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: - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:45: + 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: - 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: + 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: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:35: + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +[152/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pbc.f90.o -c ../src/pbc.f90 +[153/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pqn.f90.o -c ../src/pqn.f90 +../src/pqn.f90:60:18: - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:17: + 60 | end function ncore + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/pqn.f90:37:37: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:35: + 37 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[154/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 +../src/ls_rmsd.f90:57:35: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu + 57 | real(dp), dimension(4,4) :: S, dS | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:42: +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:40: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:53: + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:44: - 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: + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:48: - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:473:26: - - 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: - - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:15: +Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] +[155/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 +../src/pbc_tools.f90:407:15: - 487 | integer :: i,j,info,lwork,liwork,nfound,iu + 407 | integer :: i,j,k | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:44: - - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:44: - - 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: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:35: - - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:17: +../src/pbc_tools.f90:407:17: - 487 | integer :: i,j,info,lwork,liwork,nfound,iu + 407 | integer :: i,j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:35: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:42: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:491:46: - - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:52: - - 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 dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:364:24: - - 364 | integer :: i,j,imax - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/lidep.f90:364:19: - - 364 | integer :: i,j,imax - | 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: +../src/pbc_tools.f90:407:19: - 124 | integer :: ierr,i,j,k,l + 407 | integer :: i,j,k | 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] -[183/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 -../src/wrgbw.f90:167:18: - - 167 | ptr_geometry = size_info + ptr_info - | 1 -Warning: Possible change of value in conversion from INTEGER(8) to INTEGER(4) at (1) [-Wconversion] -../src/wrgbw.f90:82:55: - - 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[184/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_cube.f90.o -c ../src/cube.f90 -../src/cube.f90:221:40: - - 221 | 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: - - 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: +[156/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_printmold.f90.o -c ../src/printmold.f90 +../src/printmold.f90:49:30: - 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: + 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: - 62 | real*8 thr,thr3,intcut,intcut2 - | 1 -Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:55: + 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: - 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: + 158 | real*8 dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:30: - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + 157 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:53: +Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:43: - 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] -[185/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_shake_module.f90.o -c ../src/shake_module.f90 -../src/shake_module.f90:141:2: + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +[157/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 +../src/pseudodiag.f90:91:37: - 141 | 99 ncons = nconsu - | 1 -Warning: Label 99 at (1) defined but not used [-Wunused-label] -../src/shake_module.f90:168:13: + 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/pseudodiag.f90:92:36: - 168 | real(wp) r, dev,dist,denom - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:163:18: + 92 | betaarr(i_occ,i_virt) = -sign(sqrt(1.d0-alphaarr(i_occ,i_virt)*alphaarr(i_occ,i_virt)),c) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/pseudodiag.f90:50:14: - 163 | real(wp) vel(3) - | 1 -Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:161:20: + 50 | real*8:: b + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:48:20: - 161 | real(wp) virsh(3),tstep + 48 | integer :: bound | 1 -Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:50:19: +Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:44:36: - 50 | integer :: nbond - | 1 -Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:93:44: + 44 | integer:: blocksize, batch, dest, nproc + | 1 +Warning: Unused variable ‘dest’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:57:46: - 93 | conslistu(2,nconsu) = jmin - | ^ -Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shake_module.f90:53:30: + 57 | integer, allocatable, save :: indizes(:,:) + | 1 +Warning: Unused variable ‘indizes’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:41:15: - 53 | integer :: iat,jat,i,j,jmin - | ^ -note: ‘jmin’ was declared here -[186/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_filetools.F90.o -c ../src/filetools.F90 -../src/filetools.F90:87:20: + 41 | integer:: j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:43:42: - 87 | logical :: opened - | 1 -Warning: Unused variable ‘opened’ declared at (1) [-Wunused-variable] -[187/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_splitparam.f90.o -c ../src/splitparam.f90 -../src/splitparam.f90:94:25: + 43 | integer:: aux_occ,aux_virt, loop_count + | 1 +Warning: Unused variable ‘loop_count’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:42:15: - 94 | subroutine cmafrag(nat,at,xyz,r1,r2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/splitparam.f90:67:18: + 42 | integer:: m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +[158/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_qsort.f90.o -c ../src/qsort.f90 +../src/qsort.f90:51:22: - 67 | real(wp) :: r,f,rco - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/splitparam.f90:66:20: + 51 | integer :: i, j, ii + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +[159/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readl2.f90.o -c ../src/readl2.f90 +../src/readl2.f90:74:12: - 66 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[188/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_aespot.f90.o -c ../src/aespot.f90 + 74 | integer i,e,ty + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[160/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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/) @@ -4791,343 +4326,279 @@ 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[189/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 -../src/xtb/basisset.f90:322:12: +[161/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_prmat.f90.o -c ../src/prmat.f90 +../src/prmat.f90:130:19: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:14: + 130 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:149:14: - 322 | integer i,j,k,l + 149 | 20 K2=K1+KK | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:16: - - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:18: - - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:40:19: +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: - 40 | integer :: elem,valao - | 1 -Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:16: + 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: - 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + 163 | 40 KD=KD+NKPB | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:34: - - 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: +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: - 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: + 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: - 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: + 188 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:191:22: - 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: + 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: - 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: + 221 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:240:14: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 279 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:282:22: - 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] -[190/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 -../src/axis_trafo.f90:369:5: + 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: - 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: + 313 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:332:14: - 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:206:30: + 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: - 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: + 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: - 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: + 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: - 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -[191/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_embedding.f90.o -c ../src/embedding.f90 -../src/embedding.f90:269:17: + 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: - 269 | integer :: i,j + 371 | DO 90 J=1,N | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/embedding.f90:66:30: +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:374:22: - 66 | subroutine read_pcem(iunit,env,pcem,jData) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[192/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_esp.f.o -c ../src/esp.f -../src/esp.f:404:17: + 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: - 404 | integer i,j,k,nbin,bin(10) - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/esp.f:316:17: + 404 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:423:14: - 316 | dimension d(3),dd(84),ddd(35) - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/esp.f:258:46: + 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: - 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/esp.f:256:21: + 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: - 256 | integer i,j,k,l,iprimcount,jprimcount - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/esp.f:257:45: + 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: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/esp.f:257:48: + 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: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/esp.f:257:40: + 462 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:465:22: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/esp.f:257:42: + 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: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/esp.f:257:51: + 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: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/esp.f:257:54: + 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: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/esp.f:196:45: + 525 | 100 format(' # : ',2x,6(4x,i4,2x)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +[162/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readl.f90.o -c ../src/readl.f90 +../src/readl.f90:121:5: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/esp.f:196:37: + 121 | 61 continue + | 1 +Warning: Label 61 at (1) defined but not used [-Wunused-label] +[163/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 +../src/rmrottr.f90:97:25: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/esp.f:196:41: + 97 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:26: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] -../src/esp.f:180:41: + 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: - 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 -Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] -../src/esp.f:194:21: +Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:46: - 194 | integer i,j,k,l,iprimcount,jprimcount,ppp - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/esp.f:195:45: + 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: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/esp.f:195:48: + 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: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/esp.f:195:40: + 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: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/esp.f:195:42: + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] +[164/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 +../src/rmsd.f90:64:32: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/esp.f:195:51: + 64 | character*80 atmp1,atmp2,atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/rmsd.f90:68:17: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/esp.f:195:54: + 68 | integer n,idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +[165/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_restart.f90.o -c ../src/restart.f90 +../src/restart.f90:173:32: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/esp.f:196:33: + 173 | subroutine write_restart_gff(env,fname,nat,version,topo) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:152:27: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/esp.f:197:25: + 152 | subroutine writeRestart(env,wfx,fname,gfn_method) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:105:19: - 197 | real*8 tt1,ttt,thr,cce,pthr2 - | 1 -Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[193/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 -../src/metadynamic.f90:195:41: + 105 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/restart.f90:32:41: - 195 | subroutine set_metadynamic(metavar,nat,at,xyz) + 32 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:39: - - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:43: - - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:91:46: +../src/restart.f90:46:19: - 91 | subroutine load_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:21:37: + 46 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[166/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 +../src/shiftlp.f90:19:23: - 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) - | 1 + 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) + | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:36:18: - - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:36:20: - - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:141:46: - - 141 | open(unit, file=metavar%fname, iostat=stat) - | ^ -Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] -../src/metadynamic.f90:126:40: - - 126 | integer :: ii, nn, mm, cc, stat, unit - | ^ -note: ‘unit’ declared here -[194/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_geosum.f90.o -c ../src/geosum.f90 -../src/geosum.f90:34:22: - - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:16: - - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:28: - - 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: - - 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: +../src/shiftlp.f90:66:11: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:34: + 66 | ez=zsave + | ^ +Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:61: - 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: + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘zsave’ was declared here +../src/shiftlp.f90:65:11: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:20: + 65 | ey=ysave + | ^ +Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:55: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:24: + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘ysave’ was declared here +../src/shiftlp.f90:64:11: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:28: + 64 | ex=xsave + | ^ +Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:49: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] -[195/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘xsave’ was declared here +[167/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_slater.f90.o -c ../src/slater.f90 +[168/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 ../src/type/molecule.f90:702:16: 702 | integer :: i,iat @@ -5188,14 +4659,82 @@ 535 | pure elemental integer function ncore(at) | ^ note: ‘__result_ncore’ was declared here -[196/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_api_utils.f90.o -c ../src/api/utils.f90 +[169/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_setparam.f90.o -c ../src/setparam.f90 +../src/setparam.f90:141:26: + + 141 | integer,private :: idum + | 1 +Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] +[170/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 +../src/solv/lebedev.f90:431:18: + + 431 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:410:18: + + 410 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:390:18: + + 390 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:373:18: + + 373 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:358:18: + + 358 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:16: + + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:18: + + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:16: + + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:18: + + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:16: + + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:18: + + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +[171/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[197/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 -[198/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 +[172/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[173/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 +[174/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -5216,674 +4755,95 @@ 45 | integer :: error, ndim, ii, jj, jbatch, iline | ^ note: ‘error’ declared here -[199/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 -[200/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 -[201/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 -../src/gfnff/gfnff_ini2.f90:1609:23: - - 1609 | integer i,j,no,nc - | 1 -Warning: Unused variable ‘nc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1462:56: - - 1462 | integer i,ni,newi,j,newatom,tag,d,i1,ni1,iii,ii,jj,k,lin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1326:30: - - 1326 | subroutine goedeckera(env,n,at,nb,pair,q,es,topo) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:1349:28: - - 1349 | real(wp) :: tsqrt2pi,bohr - | 1 -Warning: Unused variable ‘bohr’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1342:30: - - 1342 | integer :: m,i,j,k,l,ii,jj,kk - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1342:22: - - 1342 | integer :: m,i,j,k,l,ii,jj,kk - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1342:33: - - 1342 | integer :: m,i,j,k,l,ii,jj,kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1342:24: - - 1342 | integer :: m,i,j,k,l,ii,jj,kk - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1343:20: - - 1343 | integer :: ij,lj - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1326:33: - - 1326 | subroutine goedeckera(env,n,at,nb,pair,q,es,topo) - | 1 -Warning: Unused dummy argument ‘nb’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:1347:20: - - 1347 | real(wp) :: r2,r0 - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1346:27: - - 1346 | real(wp) :: gammij,sief1,sief2 - | 1 -Warning: Unused variable ‘sief1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1346:33: - - 1346 | real(wp) :: gammij,sief1,sief2 - | 1 -Warning: Unused variable ‘sief2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1298:24: - - 1298 | integer n,ii,k,j,m,i,sc1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1147:47: - - 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 - | 1 -Warning: Unused variable ‘a10’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1147:37: - - 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 - | 1 -Warning: Unused variable ‘a7’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1147:40: - - 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 - | 1 -Warning: Unused variable ‘a8’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1147:43: - - 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 - | 1 -Warning: Unused variable ‘a9’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1140:25: - - 1140 | subroutine getring36(n,at,nbin,a0_in,cout,irout) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:1152:21: - - 1152 | real*8 w(n),av,sd - | 1 -Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1145:47: - - 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 - | 1 -Warning: Unused variable ‘i10’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1145:37: - - 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 - | 1 -Warning: Unused variable ‘i7’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1145:40: - - 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 - | 1 -Warning: Unused variable ‘i8’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1145:43: - - 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 - | 1 -Warning: Unused variable ‘i9’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1151:64: - - 1151 | integer adum1(0:n),adum2(0:n),kk,j,idum(maxr),same(maxr),k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1146:47: - - 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 - | 1 -Warning: Unused variable ‘n10’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1146:37: - - 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 - | 1 -Warning: Unused variable ‘n7’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1146:40: - - 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 - | 1 -Warning: Unused variable ‘n8’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1146:43: - - 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 - | 1 -Warning: Unused variable ‘n9’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1152:24: - - 1152 | real*8 w(n),av,sd - | 1 -Warning: Unused variable ‘sd’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1128:17: - - 1128 | integer ati,atj - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1128:21: - - 1128 | integer ati,atj - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1122:39: - - 1122 | subroutine hbonds(i,j,ci,cj,param,topo) - | 1 -Warning: Unused dummy argument ‘param’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:1065:28: - - 1065 | subroutine gfnff_hbset0(n,at,xyz,sqrab,topo,nhb1,nhb2,nxb,hbthr1,hbthr2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:1079:25: - - 1079 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1065:32: - - 1065 | subroutine gfnff_hbset0(n,at,xyz,sqrab,topo,nhb1,nhb2,nxb,hbthr1,hbthr2) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:818:27: - - 818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:818:65: - - 818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2) - | 1 -Warning: Unused dummy argument ‘hbthr2’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:830:25: - - 830 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:818:31: - - 818 | subroutine bond_hbset0(n,at,xyz,sqrab,bond_hbn,topo,hbthr1,hbthr2) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:770:26: - - 770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:770:73: - - 770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2) - | 1 -Warning: Unused dummy argument ‘hbthr2’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:783:25: - - 783 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:770:30: - - 770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:697:27: - - 697 | subroutine gfnff_hbset(n,at,xyz,sqrab,topo,nlist,hbthr1,hbthr2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:709:25: - - 709 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:440:32: - - 440 | subroutine ringsatom(n,i,c,s,rings) - | 1 -Warning: Unused dummy argument ‘c’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_ini2.f90:442:21: - - 442 | integer n,i,k,l,c(10,20,n),s(20,n),rings,rings1 - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:442:53: - - 442 | integer n,i,k,l,c(10,20,n),s(20,n),rings,rings1 - | 1 -Warning: Unused variable ‘rings1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:58:20: - - 58 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:53:25: - - 53 | logical etacoord,da,strange_iat,metal_iat - | 1 -Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:58:22: - - 58 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:56:67: - - 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm - | 1 -Warning: Unused variable ‘hc_crit’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:56:17: - - 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:56:29: - - 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:53:47: - - 53 | logical etacoord,da,strange_iat,metal_iat - | 1 -Warning: Unused variable ‘metal_iat’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:56:26: - - 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:56:79: +[175/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 +[176/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 +../src/xtb/basisset.f90:322:12: - 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm - | 1 -Warning: Unused variable ‘nnf’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:58:14: + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:14: - 58 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) + 322 | integer i,j,k,l | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:53:37: - - 53 | logical etacoord,da,strange_iat,metal_iat - | 1 -Warning: Unused variable ‘strange_iat’ declared at (1) [-Wunused-variable] -[202/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 -../src/intmodes.f90:897:26: - - 897 | pure subroutine cma(nat,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:275:18: - - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:275:33: - - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:264:33: - - 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: - - 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: - - 276 | real(wp) :: r,sum3(3),one - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:106:21: - - 106 | subroutine bzmat(n,at,xyzin,bmat) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:117:23: - - 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: - - 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: - - 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: - - 37 | integer k,j,kl,l,lend,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:36:16: - - 36 | real(wp) norm - | 1 -Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[203/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coffee.f90.o -c ../src/coffee.f90 -[204/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/orca.f90:38:47: - - 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[205/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 -[206/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.offset’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -[207/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 -../src/sphereparam.f90:655:24: - - 655 | 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.f90:655:35: - - 655 | 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.f90:655:38: - - 655 | 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.f90:606:24: - - 606 | 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.f90:606:38: - - 606 | 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.f90:512:39: - - 512 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:478:40: - - 478 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:444:40: - - 444 | 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.f90:410:37: - - 410 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:374:38: - - 374 | 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.f90:338:38: - - 338 | 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.f90:154:28: - - 154 | subroutine getsphererad(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:160:21: - - 160 | real(wp) :: dum(3),rx,ry,rz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:161:22: - - 161 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:161:16: +../src/xtb/basisset.f90:322:16: - 161 | real(wp) :: x,y,z,f,rr,r + 322 | integer i,j,k,l | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:161:18: - - 161 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:161:20: - - 161 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -[208/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 -[209/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 -[210/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[211/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[212/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 -[213/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 -[214/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[215/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 -../src/type/anc.f90:365:84: - - 20 | use xtb_mctc_blas - | 2 -...... - 365 | call dgemv('n',self%n3,self%nvar,1.0_wp,self%B,self%n3,self%coord,1,1.0_wp,xyz,1) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/type/anc.f90:361:18: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:18: - 361 | real(wp) :: dum + 322 | integer i,j,k,l | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:17: - - 359 | integer :: m,i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:19: +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:40:19: - 359 | integer :: m,i,j,k + 40 | integer :: elem,valao | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:21: - - 359 | integer :: m,i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:15: - - 359 | integer :: m,i,j,k - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:225:30: - - 225 | subroutine generate_anc_packed(self,xyz,hess,pr) - | ^ -Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[216/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[217/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_constr.f90.o -c ../src/constr.f90 -../src/constr.f90:174:13: +Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:16: - 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: + 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: - 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: + 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: - 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: + 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: - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/constr.f90:495:47: + 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: - 495 | & sinphi,cosphi,onenner,thab,thbc,& + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:500:52: - - 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz - | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -../src/constr.f90:653:15: - - 653 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/constr.f90:653:19: +Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:82: - 653 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:654:31: + 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: - 654 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& - | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:26: + 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: - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:29: + 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: - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:23: + 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: - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] -../src/constr.f90:777:27: + 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: - 777 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/constr.f90:777:32: + 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: - 777 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -[218/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_intgrad.f90.o -c ../src/intgrad.f90 + 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] +[177/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 +[178/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_intgrad.f90.o -c ../src/intgrad.f90 ../src/intgrad.f90:1300:25: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj @@ -6264,81 +5224,77 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[219/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_json.f90.o -c ../src/main/json.f90 -../src/main/json.f90:63:15: - - 63 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.f90:63:26: +[179/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 +../src/io/writer/turbomole.f90:157:18: - 63 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] -[220/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 -../src/xtb/repulsion.F90:186:41: + 157 | h = normalModes + | ^ +Warning: ‘h.offset’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 186 | real(wp) :: alpha, zeff, kExp, cutoff2 - | 1 -Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[221/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 -[222/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 -../src/solv/lebedev.f90:431:18: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 431 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:410:18: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 410 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:390:18: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 390 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:373:18: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 373 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:358:18: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 358 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:16: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:18: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:16: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:18: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +[180/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer.f90.o -c ../src/io/writer.f90 +../src/io/writer.f90:36:66: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:16: + 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) + | 1 +Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] +[181/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 +[182/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 +[183/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_json.f90.o -c ../src/main/json.f90 +../src/main/json.f90:63:15: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:18: + 63 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/main/json.f90:63:26: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[223/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 + 63 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] +[184/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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) @@ -6409,852 +5365,7 @@ 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -[224/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[225/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_iniq.f90.o -c ../src/iniq.f90 -[226/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 -../src/model_hessian.f90:2215:4: - - 2215 | 777 Do kAtom = 1, nAtoms - | 1 -Warning: Label 777 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2650:3: - - 2650 | 444 Continue - | 1 -Warning: Label 444 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2502:3: - - 2502 | 20 Continue - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2279:3: - - 2279 | 10 Continue - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2282:2: - - 2282 | 5 Continue - | 1 -Warning: Label 5 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:1817:17: - - 1817 | real(wp) :: es,expterm,erfterm - | 1 -Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1790:45: - - 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES - | 1 -Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1818:19: - - 1818 | real(wp) :: htmp,rxr(3,3) - | 1 -Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1812:22: - - 1812 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1816:21: - - 1816 | real(wp) :: lambda - | 1 -Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:21: - - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:24: - - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1832:34: - - 1832 | real(wp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1815:27: - - 1815 | real(wp) :: arg,arg2,tmp,dtmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1589:21: - - 1589 | real(wp) :: rij(3),rij1,brij(3,2) - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1590:21: - - 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1591:21: - - 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1325:19: - - 1325 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1194:19: - - 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1193:35: - - 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:979:20: - - 979 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:593:19: - - 593 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:19: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:24: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:29: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:34: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:469:30: - - 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij - | 1 -Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:470:30: - - 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk - | 1 -Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:471:30: - - 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl - | 1 -Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:473:19: - - 473 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:472:35: - - 472 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:264:20: - - 264 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:3153:38: - - 3153 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) - | 1 -Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] -../src/model_hessian.f90:2133:21: - - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & - | 1 -Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2133:27: - - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2134:24: - - 2134 | & vdw(3,3), dr(3) - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:18: - - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:24: - - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:494:19: - - 494 | if (ij.le.kl) cycle torsion_lAt - | ^ -Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] -../src/model_hessian.f90:464:34: - - 464 | integer :: i,j,k,l,ic,jc,ij,kl - | ^ -note: ‘kl’ was declared here -[227/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_set_module.f90.o -c ../src/set_module.f90 -../src/set_module.f90:2409:19: - - 2409 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2407:18: - - 2407 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2408:19: - - 2408 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2410:19: - - 2410 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2390:24: - - 2390 | subroutine set_split(env,key,val) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2390:28: - - 2390 | subroutine set_split(env,key,val) - | 1 -Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2390:32: - - 2390 | subroutine set_split(env,key,val) - | 1 -Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2325:18: - - 2325 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2328:19: - - 2328 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2301:19: - - 2301 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2299:18: - - 2299 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2300:19: - - 2300 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2302:19: - - 2302 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2239:18: - - 2239 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2251:23: - - 2251 | logical,save :: set8 = .true. - | 1 -Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2191:62: - - 2191 | character(len=p_str_length),dimension(p_arg_length) :: argv - | 1 -Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2184:18: - - 2184 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2189:16: - - 2189 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2190:19: - - 2190 | integer :: narg - | 1 -Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2143:18: - - 2143 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2144:19: - - 2144 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2121:18: - - 2121 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2122:19: - - 2122 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2124:19: - - 2124 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2077:19: - - 2077 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2075:18: - - 2075 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2076:19: - - 2076 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2078:19: - - 2078 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2086:23: - - 2086 | logical,save :: set8 = .true. - | 1 -Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2051:18: - - 2051 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2054:19: - - 2054 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2015:18: - - 2015 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2016:19: - - 2016 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2018:19: - - 2018 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1986:18: - - 1986 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1987:19: - - 1987 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1989:19: - - 1989 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1992:23: - - 1992 | logical,save :: set3 = .true. - | 1 -Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1942:18: - - 1942 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1945:19: - - 1945 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1869:18: - - 1869 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1835:18: - - 1835 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1838:19: - - 1838 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1807:18: - - 1807 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1808:19: - - 1808 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1810:19: - - 1810 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1754:18: - - 1754 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1655:18: - - 1655 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1600:18: - - 1600 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1603:19: - - 1603 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1418:18: - - 1418 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1370:18: - - 1370 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1373:19: - - 1373 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1319:18: - - 1319 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1250:19: - - 1250 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1248:18: - - 1248 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1107:19: - - 1107 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1105:18: - - 1105 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1106:19: - - 1106 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1084:18: - - 1084 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1064:18: - - 1064 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1046:18: - - 1046 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:731:19: - - 731 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/set_module.f90:724:15: - - 724 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:726:16: - - 726 | integer :: ic - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/set_module.f90:727:16: - - 727 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/set_module.f90:720:38: - - 720 | character(len=:),allocatable :: key - | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/set_module.f90:721:38: - - 721 | character(len=:),allocatable :: val - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/set_module.f90:688:19: - - 688 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/set_module.f90:570:15: - - 570 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:460:15: - - 460 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:435:15: - - 435 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[228/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 -../src/constrain_param.f90:1494:19: - - 1494 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1492:18: - - 1492 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1493:19: - - 1493 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1495:19: - - 1495 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1448:40: - - 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1460:19: - - 1460 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1463:16: - - 1463 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1448:46: - - 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1463:18: - - 1463 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1461:19: - - 1461 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1462:24: - - 1462 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1462:30: - - 1462 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1448:50: - - 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1351:20: - - 1351 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1333:51: - - 1333 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1286:38: - - 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1302:19: - - 1302 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1306:16: - - 1306 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1286:44: - - 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1306:18: - - 1306 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1303:19: - - 1303 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1304:20: - - 1304 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1286:48: - - 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1239:41: - - 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1255:19: - - 1255 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1259:16: - - 1259 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1239:47: - - 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1259:18: - - 1259 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1256:19: - - 1256 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1257:20: - - 1257 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1239:51: - - 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1168:19: - - 1168 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1170:34: - - 1170 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1154:48: - - 1154 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1076:39: - - 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1089:19: - - 1089 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1076:45: - - 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1090:19: - - 1090 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1076:49: - - 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:952:29: - - 952 | real(wp) :: ddum,darray(3) - | 1 -Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:938:44: - - 938 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:953:19: - - 953 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:849:19: - - 849 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:404:20: - - 404 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:289:19: - - 289 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:284:16: - - 284 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:287:20: - - 287 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:268:47: - - 268 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:121:19: - - 121 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:116:15: - - 116 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:118:16: - - 118 | integer :: ic - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:119:16: - - 119 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:112:38: - - 112 | character(len=:),allocatable :: key - | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:114:42: - - 114 | character(len=:),allocatable :: newname - | 1 -Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:113:38: - - 113 | character(len=:),allocatable :: val - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[229/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f +[185/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f ../src/disp/dftd3.f:345:4: 345 | 999 continue @@ -7827,253 +5938,547 @@ Warning: Unused variable ‘r9’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:487:24: - 487 | real(wp) labc,rabc - | 1 -Warning: Unused variable ‘rabc’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:468:21: + 487 | real(wp) labc,rabc + | 1 +Warning: Unused variable ‘rabc’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:468:21: + + 468 | real(wp) rcovij + | 1 +Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:464:28: + + 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 + | 1 +Warning: Unused variable ‘rik’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:465:23: + + 465 | real(wp) rik_dist,rjk_dist + | 1 +Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:464:35: + + 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:465:32: + + 465 | real(wp) rik_dist,rjk_dist + | 1 +Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:51: + + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:462:20: + + 462 | real(wp) rthr3,s6 + | 1 +Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:460:18: + + 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 + | 1 +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: + + 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] +[186/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 +../src/solv/cosmo.f90:801:18: + + 801 | real(wp) rcutn2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:710:29: + + 710 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:710:33: + + 710 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:710:37: + + 710 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:713:69: + + 713 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) + | 1 +Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:711:18: + + 711 | real(wp) :: fep + | 1 +Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:713:59: + + 713 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) + | 1 +Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:637:44: + + 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:637:48: + + 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:637:52: + + 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:641:36: + + 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:637:40: + + 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:637:26: + + 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:638:26: + + 638 | real(wp) :: tol, r_norm + | 1 +Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:641:47: + + 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:641:59: + + 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:540:44: + + 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:540:48: + + 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:540:52: + + 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:540:40: + + 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:541:26: + + 541 | real(wp) :: tol, r_norm + | 1 +Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:544:59: + + 544 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:392:27: + + 392 | real(wp) :: xx(1), esolv, keps + | 1 +Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:365:37: + + 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:365:52: + + 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:392:20: + + 392 | real(wp) :: xx(1), esolv, keps + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:365:42: + + 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:338:30: + + 338 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:338:35: + + 338 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:338:40: + + 338 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:280:39: + + 280 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:280:64: + + 280 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:238:27: + + 238 | subroutine update(self, env, num, xyz) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:238:32: + + 238 | subroutine update(self, env, num, xyz) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[187/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 +../src/model_hessian.f90:2215:4: + + 2215 | 777 Do kAtom = 1, nAtoms + | 1 +Warning: Label 777 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2650:3: + + 2650 | 444 Continue + | 1 +Warning: Label 444 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2502:3: + + 2502 | 20 Continue + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2279:3: + + 2279 | 10 Continue + | 1 +Warning: Label 10 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2282:2: + + 2282 | 5 Continue + | 1 +Warning: Label 5 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:1817:17: + + 1817 | real(wp) :: es,expterm,erfterm + | 1 +Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1790:45: + + 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES + | 1 +Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1818:19: + + 1818 | real(wp) :: htmp,rxr(3,3) + | 1 +Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1812:22: + + 1812 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1816:21: + + 1816 | real(wp) :: lambda + | 1 +Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1819:21: - 468 | real(wp) rcovij + 1819 | real(wp) :: rcovij,rr | 1 Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:464:28: - - 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 - | 1 -Warning: Unused variable ‘rik’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:465:23: - - 465 | real(wp) rik_dist,rjk_dist - | 1 -Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:464:35: +../src/model_hessian.f90:1819:24: - 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:465:32: + 1819 | real(wp) :: rcovij,rr + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1832:34: - 465 | real(wp) rik_dist,rjk_dist - | 1 -Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:51: + 1832 | real(wp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1815:27: - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:462:20: + 1815 | real(wp) :: arg,arg2,tmp,dtmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1589:21: - 462 | real(wp) rthr3,s6 - | 1 -Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:460:18: + 1589 | real(wp) :: rij(3),rij1,brij(3,2) + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1590:21: - 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 - | 1 -Warning: Unused variable ‘s10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:460:35: + 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1591:21: - 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: + 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1325:19: - 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: + 1325 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1194:19: - 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: + 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1193:35: - 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: + 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:979:20: - 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: + 979 | real(wp) :: alpha + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:593:19: - 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: + 593 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:19: - 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: + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:24: - 476 | real(wp) vec(3),vec2(3) - | 1 -Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:476:29: + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:29: - 476 | real(wp) vec(3),vec2(3) + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc | 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: +Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:34: - 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: + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:469:30: - 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: + 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij + | 1 +Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:470:30: - 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: + 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk + | 1 +Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:471:30: - 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: + 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl + | 1 +Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:473:19: - 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: + 473 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:472:35: - 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[230/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 -../src/rdcoord2.f90:286:20: + 472 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:264:20: - 286 | logical :: exist + 264 | real(wp) :: alpha | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:281:40: - - 281 | character(len=:),allocatable :: wfile - | 1 -Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:41:18: - - 41 | integer :: j,k,ich,cs,cf,ncheck - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[231/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 -../src/main/geometry.f90:131:16: +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:3153:38: - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:18: + 3153 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) + | 1 +Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] +../src/model_hessian.f90:2133:21: - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:19: + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + | 1 +Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2133:27: - 133 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:24: + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2134:24: - 133 | integer :: imax,imin + 2134 | & vdw(3,3), dr(3) | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:18: +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:18: - 131 | integer :: i,j,k,l,m + 2135 | integer kxyz, lxyz | 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: +Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:24: - 131 | integer :: i,j,k,l,m + 2135 | integer kxyz, lxyz | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:149:25: +Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:494:19: - 149 | real(wp) :: moments(3) - | 1 -Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:18: + 494 | if (ij.le.kl) cycle torsion_lAt + | ^ +Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/model_hessian.f90:464:34: - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:23: + 464 | integer :: i,j,k,l,ic,jc,ij,kl + | ^ +note: ‘kl’ was declared here +[188/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 +[189/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coffee.f90.o -c ../src/coffee.f90 +[190/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 +[191/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 +../src/xtb/repulsion.F90:186:41: - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:462:29: + 186 | real(wp) :: alpha, zeff, kExp, cutoff2 + | 1 +Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] +[192/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_cube.f90.o -c ../src/cube.f90 +../src/cube.f90:221:40: - 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: + 221 | 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: - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:290:23: + 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: - 290 | integer :: imax,imin + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 | 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] -[232/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 -../src/pocketscan.f90:120:30: +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/cube.f90:62:18: - 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: + 62 | real*8 thr,thr3,intcut,intcut2 + | 1 +Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:55: - 243 | integer i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:234:30: + 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: - 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 | 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: +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:53: - 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[233/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 + 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] +[193/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -8209,178 +6614,524 @@ 884 | elemental function pair_scale(iat, jat) result(scale) | Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[234/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 -../src/solv/cosmo.f90:801:18: +[194/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 +../src/generate_wsc.f90:32:24: - 801 | real(wp) rcutn2, srcut2 + 32 | integer :: ii,jj,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[195/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_getname.f90.o -c ../src/getname.f90 +[196/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 +../src/type/anc.f90:365:84: + + 20 | use xtb_mctc_blas + | 2 +...... + 365 | call dgemv('n',self%n3,self%nvar,1.0_wp,self%B,self%n3,self%coord,1,1.0_wp,xyz,1) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/type/anc.f90:361:18: + + 361 | real(wp) :: dum | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:710:29: +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:17: - 710 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:710:33: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:19: - 710 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:710:37: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:21: - 710 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:713:69: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:15: - 713 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) - | 1 -Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:711:18: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:225:30: - 711 | real(wp) :: fep - | 1 -Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:713:59: + 225 | subroutine generate_anc_packed(self,xyz,hess,pr) + | ^ +Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] +[197/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_printout.f90.o -c ../src/printout.f90 +../src/printout.f90:74:19: - 713 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) - | 1 -Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:637:44: + 74 | real(wp) :: dum5 + | 1 +Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] +../src/printout.f90:72:15: - 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:637:48: + 72 | integer :: i,l,err + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/printout.f90:59:32: - 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + 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: + + 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: + + 38 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[198/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_iniq.f90.o -c ../src/iniq.f90 +[199/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[200/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_qpot.f90.o -c ../src/qpot.f90 +../src/qpot.f90:202:48: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:637:52: +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/qpot.f90:200:13: - 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:641:36: + 200 | logical da + | 1 +Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:27: - 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:637:40: + 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: - 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:637:26: + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:26: - 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + 201 | integer iat,i,j,k,nn,ni | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:638:26: +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:23: - 638 | real(wp) :: tol, r_norm + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:45: + + 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: + + 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: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:136:18: + + 136 | integer i,j,k,l,n + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:26: + + 28 | character(80) fname,a80 | 1 -Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:641:47: +Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] +../src/qpot.f90:26:33: - 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:641:59: + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/qpot.f90:29:13: - 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:540:44: + 29 | logical ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:22: - 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/qpot.f90:18:29: + + 18 | subroutine qpotini(natoms,iat,xyz) + | 1 +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +../src/qpot.f90:26:22: + + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/qpot.f90:27:26: + + 27 | real(wp) xyzf(3,natoms),rij(3) + | 1 +Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:17: + + 57 | integer n,nn,j,nat,k,nfix + | 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] +[201/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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: + + 536 | integer, allocatable :: iwork(:),ifail(:) | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:540:48: +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:45: - 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:540:52: + 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: - 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:540:40: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:35: - 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:541:26: + 536 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:17: - 541 | real(wp) :: tol, r_norm + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:35: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:42: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:53: + + 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: + + 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: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 -Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:544:59: +Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:491:36: - 544 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:392:27: + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:15: - 392 | real(wp) :: xx(1), esolv, keps - | 1 -Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:365:37: + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:44: - 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:365:52: + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:44: - 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + 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: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:35: + + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:17: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:35: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:42: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:491:46: + + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:52: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:392:20: +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:433:20: - 392 | real(wp) :: xx(1), esolv, keps + 433 | integer :: i,j,k,l | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:365:42: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:433:22: - 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + 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 dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:364:24: + + 364 | integer :: i,j,imax + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/lidep.f90:364:19: + + 364 | integer :: i,j,imax + | 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 dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:338:30: +Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:19: - 338 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:338:35: + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:25: - 338 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:338:40: + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:27: - 338 | subroutine getEnergy(self, env, qat, qsh, energy) + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[202/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readin.f90.o -c ../src/readin.f90 +../src/readin.f90:325:31: + + 325 | subroutine readlog(fname,nat,at,xyz,nstruc) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/readin.f90:336:26: + + 336 | real(wp) :: floats(3),f + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/readin.f90:338:18: + + 338 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/readin.f90:338:31: + + 338 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] +../src/readin.f90:280:21: + + 280 | integer :: i,j,k,l,err + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[203/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_esp.f.o -c ../src/esp.f +../src/esp.f:404:17: + + 404 | integer i,j,k,nbin,bin(10) + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/esp.f:316:17: + + 316 | dimension d(3),dd(84),ddd(35) + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/esp.f:258:46: + + 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/esp.f:256:21: + + 256 | integer i,j,k,l,iprimcount,jprimcount + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/esp.f:257:45: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/esp.f:257:48: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/esp.f:257:40: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:280:39: +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/esp.f:257:42: - 280 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:280:64: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/esp.f:257:51: - 280 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:238:27: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/esp.f:257:54: - 238 | subroutine update(self, env, num, xyz) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:238:32: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/esp.f:196:45: - 238 | subroutine update(self, env, num, xyz) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[235/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/esp.f:196:37: + + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/esp.f:196:41: + + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] +../src/esp.f:180:41: + + 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, + | 1 +Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] +../src/esp.f:194:21: + + 194 | integer i,j,k,l,iprimcount,jprimcount,ppp + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/esp.f:195:45: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/esp.f:195:48: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/esp.f:195:40: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/esp.f:195:42: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/esp.f:195:51: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/esp.f:195:54: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/esp.f:196:33: + + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/esp.f:197:25: + + 197 | real*8 tt1,ttt,thr,cce,pthr2 + | 1 +Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] +[204/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 + | 1 +Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] +../src/io/reader/orca.f90:38:47: + + 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[205/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 +[206/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 +[207/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_filetools.F90.o -c ../src/filetools.F90 +../src/filetools.F90:87:20: + + 87 | logical :: opened + | 1 +Warning: Unused variable ‘opened’ declared at (1) [-Wunused-variable] +[208/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 ../src/solv/gbsa.f90:1136:18: 1136 | integer :: i,j @@ -8691,27 +7442,816 @@ 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[236/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 +[209/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[210/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 +../src/metadynamic.f90:195:41: + + 195 | subroutine set_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:39: + + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:43: + + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:91:46: + + 91 | subroutine load_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:21:37: + + 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:36:18: + + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:36:20: + + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:141:46: + + 141 | open(unit, file=metavar%fname, iostat=stat) + | ^ +Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] +../src/metadynamic.f90:126:40: + + 126 | integer :: ii, nn, mm, cc, stat, unit + | ^ +note: ‘unit’ declared here +[211/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 +[212/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 ../src/coulomb/gaussian.f90:145:21: 145 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[237/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 -[238/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 +[213/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[239/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 -[240/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 +[214/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_shake_module.f90.o -c ../src/shake_module.f90 +../src/shake_module.f90:141:2: + + 141 | 99 ncons = nconsu + | 1 +Warning: Label 99 at (1) defined but not used [-Wunused-label] +../src/shake_module.f90:168:13: + + 168 | real(wp) r, dev,dist,denom + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:163:18: + + 163 | real(wp) vel(3) + | 1 +Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:161:20: + + 161 | real(wp) virsh(3),tstep + | 1 +Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:50:19: + + 50 | integer :: nbond + | 1 +Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:93:44: + + 93 | conslistu(2,nconsu) = jmin + | ^ +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 +[215/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_spline2.f90.o -c ../src/spline2.f90 +[216/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_spline3.f90.o -c ../src/spline3.f90 +../src/spline3.f90:151:27: + + 151 | integer ( kind = 4 ) info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +[217/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 +[218/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_surfac.f.o -c ../src/surfac.f +../src/surfac.f:30:51: + + 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: + + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +[219/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_splitparam.f90.o -c ../src/splitparam.f90 +../src/splitparam.f90:94:25: + + 94 | subroutine cmafrag(nat,at,xyz,r1,r2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/splitparam.f90:67:18: + + 67 | real(wp) :: r,f,rco + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/splitparam.f90:66:20: + + 66 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[220/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_timing.f90.o -c ../src/timing.f90 +[221/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 ../src/solv/model.f90:181:19: 181 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[241/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 +[222/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_thermo.f90.o -c ../src/thermo.f90 +../src/thermo.f90:254:72: + + 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: + + 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: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] +../src/thermo.f90:80:36: + + 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: + + 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: + + 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] +[223/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 +../src/axis_trafo.f90:369:5: + + 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: + + 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:206:30: + + 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: + + 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: + + 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +[224/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_geosum.f90.o -c ../src/geosum.f90 +../src/geosum.f90:34:22: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:16: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:28: + + 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: + + 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 variable ‘jmin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:13: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:20: + + 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 variable ‘zzz’ declared at (1) [-Wunused-variable] +[225/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 +../src/intmodes.f90:897:26: + + 897 | pure subroutine cma(nat,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:275:18: + + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:275:33: + + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:264:33: + + 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: + + 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: + + 276 | real(wp) :: r,sum3(3),one + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:106:21: + + 106 | subroutine bzmat(n,at,xyzin,bmat) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:117:23: + + 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: + + 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: + + 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: + + 37 | integer k,j,kl,l,lend,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:36:16: + + 36 | real(wp) norm + | 1 +Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] +[226/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[227/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[228/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 +../src/sphereparam.f90:655:24: + + 655 | 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.f90:655:35: + + 655 | 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.f90:655:38: + + 655 | 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.f90:606:24: + + 606 | 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.f90:606:38: + + 606 | 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.f90:512:39: + + 512 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:478:40: + + 478 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:444:40: + + 444 | 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.f90:410:37: + + 410 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:374:38: + + 374 | 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.f90:338:38: + + 338 | 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.f90:154:28: + + 154 | subroutine getsphererad(n,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:160:21: + + 160 | real(wp) :: dum(3),rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:22: + + 161 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:16: + + 161 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:18: + + 161 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:20: + + 161 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +[229/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 +[230/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_constr.f90.o -c ../src/constr.f90 +../src/constr.f90:174:13: + + 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: + + 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: + + 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: + + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:495:47: + + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:500:52: + + 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:653:15: + + 653 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/constr.f90:653:19: + + 653 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:654:31: + + 654 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:26: + + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:29: + + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:23: + + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] +../src/constr.f90:777:27: + + 777 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:777:32: + + 777 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +[231/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[232/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 +../src/disp/dftd4.F90:2124:51: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:17: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:28: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:79: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:57: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:22: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:70: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:75: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:63: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:34: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:40: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:46: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:72: + + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:53: + + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1785:53: + + 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1545:60: + + 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:871:31: + + 871 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:859:42: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:859:46: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:869:26: + + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:869:22: + + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:826:19: + + 826 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:740:19: + + 740 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:652:40: + + 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) + | 1 +Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:665:57: + + 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:595:31: + + 595 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:582:38: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:582:42: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:593:26: + + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:593:22: + + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:30: + + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:36: + + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:278:21: + + 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) + | 1 +Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:296:27: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:296:34: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:298:19: + + 298 | real(wp) :: qmod,oth,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:277:40: + + 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:62:28: + + 62 | integer :: cncount(0:18) + | 1 +Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:26: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:40: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:31: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +[233/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 ../src/eeq_model.f90:1078:18: 1078 | real(wp) :: arg,tmp,dtmp @@ -8987,34 +8527,59 @@ 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -[242/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 -[243/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_single.f90.o -c ../src/single.f90 -../src/single.f90:43:50: +[234/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 +../src/extern/mopac.f90:361:36: - 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: + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:361:25: - 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: + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:270:42: - 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: + 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:297:19: - 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: + 297 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:301:19: - 48 | type(tb_pcem) :: pcem - | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[244/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 + 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: + + 65 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[235/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 +../src/xtb/dispersion.f90:80:34: + + 80 | integer, allocatable :: itbl(:) + | 1 +Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] +[236/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 ../src/extern/turbomole.f90:385:40: 385 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) @@ -9100,265 +8665,7 @@ 74 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -[245/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 -../src/disp/dftd4.F90:2124:51: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:17: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:28: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:79: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:57: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:22: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:70: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:75: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:63: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:34: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:40: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:46: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:72: - - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:53: - - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1785:53: - - 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1545:60: - - 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:871:31: - - 871 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:859:42: - - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:859:46: - - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:869:26: - - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:869:22: - - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:826:19: - - 826 | real(wp) :: qmod,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:740:19: - - 740 | real(wp) :: qmod,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:652:40: - - 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) - | 1 -Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:665:57: - - 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:595:31: - - 595 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:582:38: - - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:582:42: - - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:593:26: - - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:593:22: - - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:30: - - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:36: - - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:278:21: - - 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) - | 1 -Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:296:27: - - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:296:34: - - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:298:19: - - 298 | real(wp) :: qmod,oth,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:277:40: - - 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:62:28: - - 62 | integer :: cncount(0:18) - | 1 -Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:26: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:40: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:31: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[246/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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: - - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 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: - - 65 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[247/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 -../src/xtb/dispersion.f90:80:34: - - 80 | integer, allocatable :: itbl(:) - | 1 -Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] -[248/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 +[237/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 ../src/gfnff/gfnff_eg.f90:2792:13: 2792 | ii =tlist(1,i) @@ -11054,7 +10361,7 @@ 3224 | pure elemental function create_dexpCN(k,r,r0) result(count) | Warning: ‘create_dexpcn’ defined but not used [-Wunused-function] -[249/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 +[238/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 ../src/extern/orca.f90:543:31: 543 | pure function to_hex(val, width) result(string) @@ -11130,53 +10437,7 @@ 67 | character(len=5) :: chdum | 1 Warning: Unused variable ‘chdum’ declared at (1) [-Wunused-variable] -[250/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 -../src/extern/driver.f90:185:38: - - 185 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:185:27: - - 185 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:69:44: - - 69 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:96:21: - - 96 | integer :: i, ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/driver.f90:97:26: - - 97 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/driver.f90:69:65: - - 69 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:57:42: - - 57 | subroutine newDriverCalculator(self, env, ext) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:123:13: - - 123 | if (.not. cache) then - | ^ -Warning: ‘cache’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/driver.f90:100:20: - - 100 | logical :: cache, exist - | ^ -note: ‘cache’ was declared here -[251/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 +[239/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 ../src/xtb/gfn2.f90:878:27: 878 | logical :: valShell(0:3) @@ -11202,279 +10463,454 @@ 819 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[252/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_dynamic.f90.o -c ../src/dynamic.f90 -../src/dynamic.f90:879:0: +[240/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 +../src/constrain_param.f90:1494:19: - 879 | integer function irand(n) - | -Warning: ‘irand’ 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/dynamic.f90:789:3: + 1494 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1492:18: - 789 | 20 call ekinet(n,velo,mass,edum) - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/dynamic.f90:883:9: + 1492 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1493:19: - 883 | irand=n*x - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:247:10: + 1493 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1495:19: - 247 | cdump0=set%dump_md/set%tstep_md ! scoord - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:248:12: + 1495 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1448:40: - 248 | dumpstep=set%dump_md2/set%tstep_md ! xyz - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:271:8: + 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1460:19: - 271 | nmax=tmax*1000/tstep0 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:272:24: + 1460 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1463:16: - 272 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 + 1463 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1448:46: + + 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1463:18: + + 1463 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1461:19: + + 1461 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1462:24: + + 1462 | integer :: list(nat),nlist | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:881:14: +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1462:30: - 881 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:846:35: + 1462 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1448:50: - 846 | integer, allocatable :: iseed(:) - | 1 -Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:845:14: + 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1351:20: - 845 | integer i,j - | 1 + 1351 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1333:51: + + 1333 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1286:38: + + 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1302:19: + + 1302 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1306:16: + + 1306 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1286:44: + + 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1306:18: + + 1306 | integer :: i,j + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:842:14: +../src/constrain_param.f90:1303:19: - 842 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:819:40: + 1303 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1304:20: - 819 | character(len=:),allocatable :: fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:771:23: + 1304 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1286:48: - 771 | integer iat(n),nh,i,j - | 1 -Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:716:26: + 1286 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1239:41: - 716 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/dynamic.f90:180:38: + 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1255:19: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:32: + 1255 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1259:16: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:177:47: + 1259 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1239:47: - 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt,dum2 + 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) | 1 -Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:177:40: +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1259:18: - 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt,dum2 - | 1 -Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:49: + 1259 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1256:19: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + 1256 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1257:20: + + 1257 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1239:51: + + 1239 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1168:19: + + 1168 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1170:34: + + 1170 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1154:48: + + 1154 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1076:39: + + 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1089:19: + + 1089 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1076:45: + + 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1090:19: + + 1090 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1076:49: + + 1076 | subroutine set_split(env,key,val,nat,at,idMap,xyz) | 1 -Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:178:18: +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:952:29: - 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:175:24: + 952 | real(wp) :: ddum,darray(3) + | 1 +Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:938:44: - 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr - | 1 -Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:181:17: + 938 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:953:19: - 181 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:201:19: + 953 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:849:19: - 201 | logical :: exist + 849 | logical :: ldum | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:199:40: +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:404:20: - 199 | character(len=:),allocatable :: fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:183:28: + 404 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:289:19: - 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:183:58: + 289 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:284:16: - 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:183:22: + 284 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:287:20: - 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:183:34: + 287 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:268:47: - 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:183:31: + 268 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:121:19: - 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:183:25: + 121 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:116:15: - 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:183:37: + 116 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:118:16: - 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:181:59: + 118 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:119:16: - 181 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:183:42: + 119 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:112:38: - 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + 112 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:114:42: + + 114 | character(len=:),allocatable :: newname | 1 -Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:175:19: +Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:113:38: - 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:192:36: + 113 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +[241/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_single.f90.o -c ../src/single.f90 +../src/single.f90:43:50: - 192 | real(wp),allocatable :: tmpx(:,:) - | 1 -Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:42: + 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: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + 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] +[242/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 +../src/extern/driver.f90:185:38: + + 185 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:185:27: + + 185 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:69:44: + + 69 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:96:21: + + 96 | integer :: i, ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/driver.f90:97:26: + + 97 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/driver.f90:69:65: + + 69 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:57:42: + + 57 | subroutine newDriverCalculator(self, env, ext) | 1 -Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:178:37: +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:123:13: - 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:617:15: + 123 | if (.not. cache) then + | ^ +Warning: ‘cache’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/driver.f90:100:20: - 617 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes - | ^ -Warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:195:38: + 100 | logical :: cache, exist + | ^ +note: ‘cache’ was declared here +[243/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrbas.f90.o -c ../src/wrbas.f90 +../src/wrbas.f90:18:56: - 195 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[1].stride’ was declared here -../src/dynamic.f90:617:15: + 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] +[244/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 +../src/xtb/gfn0.f90:792:22: - 617 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes - | ^ -Warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:195:38: + 792 | integer :: iZp, iSh + | 1 +Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:792:17: - 195 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.offset’ was declared here -../src/dynamic.f90:633:45: + 792 | integer :: iZp, iSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:33: - 633 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeoav.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:40: + 791 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:27: - 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -note: ‘intgeoav.dim[0].ubound’ was declared here -../src/dynamic.f90:633:45: + 791 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:793:27: - 633 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeoav.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:40: + 793 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:767:35: - 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -note: ‘intgeoav.dim[1].ubound’ was declared here -../src/dynamic.f90:633:45: + 767 | subroutine initCoulomb(self, nShell) + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +[245/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 +../src/gfn_paramset.f90:60:7: - 633 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeo.dim[1].lbound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:195:38: + 60 | use xtb_aoparam, only : kpair + | 1 +Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] +../src/gfn_paramset.f90:47:42: - 195 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[1].lbound’ was declared here -../src/dynamic.f90:633:45: + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:34: - 633 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeo.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:195:38: + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:50: - 195 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[0].lbound’ was declared here -../src/dynamic.f90:196:50: + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:42: - 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -Warning: ‘tmpg.offset’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:613:28: + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:34: - 613 | tmpg=mol%xyz/aatoau - | ^ -Warning: ‘tmpg.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:50: + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:50: - 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -note: ‘tmpg.dim[0].ubound’ was declared here -../src/dynamic.f90:196:50: Warning: ‘tmpg.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:613:28: + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:42: - 613 | tmpg=mol%xyz/aatoau - | ^ -Warning: ‘tmpg.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:50: + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:34: - 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -note: ‘tmpg.dim[1].ubound’ was declared here -[253/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_hessian.F90.o -c ../src/hessian.F90 + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:50: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +[246/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 +../src/wrgbw.f90:167:18: + + 167 | ptr_geometry = size_info + ptr_info + | 1 +Warning: Possible change of value in conversion from INTEGER(8) to INTEGER(4) at (1) [-Wconversion] +../src/wrgbw.f90:82:55: + + 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +[247/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_hessian.F90.o -c ../src/hessian.F90 ../src/hessian.F90:515:43: 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b @@ -11730,89 +11166,18 @@ 84 | integer :: nonfrozh,izero(6) | ^ note: ‘nonfrozh’ was declared here -[254/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 -../src/xtb/gfn0.f90:792:22: - - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:792:17: - - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:33: - - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:27: - - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:793:27: - - 793 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:767:35: - - 767 | subroutine initCoulomb(self, nShell) - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -[255/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 -../src/gfn_paramset.f90:60:7: - - 60 | use xtb_aoparam, only : kpair - | 1 -Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] -../src/gfn_paramset.f90:47:42: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:34: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:50: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:42: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:34: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:50: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:42: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:34: +[248/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrmo.f90.o -c ../src/wrmo.f90 +../src/wrmo.f90:18:34: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:50: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/wrmo.f90:18:40: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -[256/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scc_core.f90.o -c ../src/scc_core.f90 + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] +[249/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scc_core.f90.o -c ../src/scc_core.f90 ../src/scc_core.f90:801:8: 801 | H4 = H @@ -12263,7 +11628,35 @@ 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] -[257/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_grad_core.f90.o -c ../src/grad_core.f90 +[250/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 +[251/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[252/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 +../src/gfnff/gfnff_qm.f90:22:26: + + 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] +[253/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_grad_core.f90.o -c ../src/grad_core.f90 ../src/grad_core.f90:33:41: 33 | integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/) @@ -12309,19 +11702,652 @@ 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] -[258/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 -../src/gfnff/gfnff_qm.f90:22:26: +[254/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_dynamic.f90.o -c ../src/dynamic.f90 +../src/dynamic.f90:879:0: - 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) + 879 | integer function irand(n) + | +Warning: ‘irand’ 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/dynamic.f90:789:3: + + 789 | 20 call ekinet(n,velo,mass,edum) + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/dynamic.f90:883:9: + + 883 | irand=n*x + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:247:10: + + 247 | cdump0=set%dump_md/set%tstep_md ! scoord + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:248:12: + + 248 | dumpstep=set%dump_md2/set%tstep_md ! xyz + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:271:8: + + 271 | nmax=tmax*1000/tstep0 + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:272:24: + + 272 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:881:14: + + 881 | real x,ranf + | 1 +Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:846:35: + + 846 | integer, allocatable :: iseed(:) + | 1 +Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:845:14: + + 845 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:842:14: + + 842 | real x,ranf + | 1 +Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:819:40: + + 819 | character(len=:),allocatable :: fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:771:23: + + 771 | integer iat(n),nh,i,j + | 1 +Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:716:26: + + 716 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -[259/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/dynamic.f90:180:38: + + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:32: + + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:177:47: + + 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt,dum2 + | 1 +Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:177:40: + + 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt,dum2 + | 1 +Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:49: + + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:178:18: + + 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:175:24: + + 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr + | 1 +Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:181:17: + + 181 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:201:19: + + 201 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:199:40: + + 199 | character(len=:),allocatable :: fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:183:28: + + 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:183:58: + + 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:183:22: + + 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:183:34: + + 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:183:31: + + 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:183:25: + + 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:183:37: + + 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:181:59: + + 181 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:183:42: + + 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:175:19: + + 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:192:36: + + 192 | real(wp),allocatable :: tmpx(:,:) + | 1 +Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:42: + + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:178:37: + + 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:617:15: + + 617 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes + | ^ +Warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:195:38: + + 195 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.dim[1].stride’ was declared here +../src/dynamic.f90:617:15: + + 617 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes + | ^ +Warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:195:38: + + 195 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.offset’ was declared here +../src/dynamic.f90:633:45: + + 633 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeoav.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:40: + + 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) + | ^ +note: ‘intgeoav.dim[0].ubound’ was declared here +../src/dynamic.f90:633:45: + + 633 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeoav.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:40: + + 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) + | ^ +note: ‘intgeoav.dim[1].ubound’ was declared here +../src/dynamic.f90:633:45: + + 633 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeo.dim[1].lbound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:195:38: + + 195 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.dim[1].lbound’ was declared here +../src/dynamic.f90:633:45: + + 633 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeo.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:195:38: + + 195 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.dim[0].lbound’ was declared here +../src/dynamic.f90:196:50: + + 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) + | ^ +Warning: ‘tmpg.offset’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:613:28: + + 613 | tmpg=mol%xyz/aatoau + | ^ +Warning: ‘tmpg.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:50: + + 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) + | ^ +note: ‘tmpg.dim[0].ubound’ was declared here +../src/dynamic.f90:196:50: Warning: ‘tmpg.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:613:28: + + 613 | tmpg=mol%xyz/aatoau + | ^ +Warning: ‘tmpg.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:50: + + 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) + | ^ +note: ‘tmpg.dim[1].ubound’ was declared here +[255/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[260/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_stm.f.o -c ../src/stm.f +[256/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_set_module.f90.o -c ../src/set_module.f90 +../src/set_module.f90:2409:19: + + 2409 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2407:18: + + 2407 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2408:19: + + 2408 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2410:19: + + 2410 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2390:24: + + 2390 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2390:28: + + 2390 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2390:32: + + 2390 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2325:18: + + 2325 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2328:19: + + 2328 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2301:19: + + 2301 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2299:18: + + 2299 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2300:19: + + 2300 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2302:19: + + 2302 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2239:18: + + 2239 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2251:23: + + 2251 | logical,save :: set8 = .true. + | 1 +Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2191:62: + + 2191 | character(len=p_str_length),dimension(p_arg_length) :: argv + | 1 +Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2184:18: + + 2184 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2189:16: + + 2189 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2190:19: + + 2190 | integer :: narg + | 1 +Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2143:18: + + 2143 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2144:19: + + 2144 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2121:18: + + 2121 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2122:19: + + 2122 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2124:19: + + 2124 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2077:19: + + 2077 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2075:18: + + 2075 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2076:19: + + 2076 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2078:19: + + 2078 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2086:23: + + 2086 | logical,save :: set8 = .true. + | 1 +Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2051:18: + + 2051 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2054:19: + + 2054 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2015:18: + + 2015 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2016:19: + + 2016 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2018:19: + + 2018 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1986:18: + + 1986 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1987:19: + + 1987 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1989:19: + + 1989 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1992:23: + + 1992 | logical,save :: set3 = .true. + | 1 +Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1942:18: + + 1942 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1945:19: + + 1945 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1869:18: + + 1869 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1835:18: + + 1835 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1838:19: + + 1838 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1807:18: + + 1807 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1808:19: + + 1808 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1810:19: + + 1810 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1754:18: + + 1754 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1655:18: + + 1655 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1600:18: + + 1600 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1603:19: + + 1603 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1418:18: + + 1418 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1370:18: + + 1370 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1373:19: + + 1373 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1319:18: + + 1319 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1250:19: + + 1250 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1248:18: + + 1248 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1107:19: + + 1107 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1105:18: + + 1105 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1106:19: + + 1106 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1084:18: + + 1084 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1064:18: + + 1064 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1046:18: + + 1046 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:731:19: + + 731 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/set_module.f90:724:15: + + 724 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:726:16: + + 726 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/set_module.f90:727:16: + + 727 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/set_module.f90:720:38: + + 720 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/set_module.f90:721:38: + + 721 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/set_module.f90:688:19: + + 688 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/set_module.f90:570:15: + + 570 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:460:15: + + 460 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:435:15: + + 435 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[257/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 +../src/zmatpr.f90:29:17: + + 29 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[258/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -12432,6 +12458,23 @@ 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] +[259/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[260/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 +../src/rdcoord2.f90:286:20: + + 286 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:281:40: + + 281 | character(len=:),allocatable :: wfile + | 1 +Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:41:18: + + 41 | integer :: j,k,ich,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [261/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_local.f90.o -c ../src/local.f90 ../src/local.f90:291:19: @@ -13279,7 +13322,203 @@ 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^ note: ‘stmp’ was declared here -[263/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 +[263/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_property.F90.o -c ../src/main/property.F90 +../src/main/property.F90:1190:27: + + 1190 | real(wp) :: beta,xxmom,e,ewj,mu,RT,sthr,avmom + | 1 +Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] +../src/main/property.F90:1190:25: + + 1190 | real(wp) :: beta,xxmom,e,ewj,mu,RT,sthr,avmom + | 1 +Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] +../src/main/property.F90:994:25: + + 994 | logical linear,atom,da + | 1 +Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] +../src/main/property.F90:980:36: + + 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v + | 1 +Warning: Unused variable ‘fswitch’ declared at (1) [-Wunused-variable] +../src/main/property.F90:980:42: + + 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v + | 1 +Warning: Unused variable ‘lnq_r’ declared at (1) [-Wunused-variable] +../src/main/property.F90:980:48: + + 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v + | 1 +Warning: Unused variable ‘lnq_v’ declared at (1) [-Wunused-variable] +../src/main/property.F90:980:28: + + 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v + | 1 +Warning: Unused variable ‘maxfreq’ declared at (1) [-Wunused-variable] +../src/main/property.F90:982:26: + + 982 | integer nn,nvib,i,j,k,n,nvib_theo,isthr + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/main/property.F90:982:13: + + 982 | integer nn,nvib,i,j,k,n,nvib_theo,isthr + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/main/property.F90:980:20: + + 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/main/property.F90:977:18: + + 977 | real(wp) xx(10),sthr,temp,scale_factor + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/main/property.F90:899:48: + + 899 | subroutine print_fod_population(iunit,ifile,n,at,sym,nao,S,C,etemp,emo,ihomoa, & + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/main/property.F90:863:43: + + 863 | subroutine print_spin_population(iunit,n,at,sym,nao,focca,foccb,S,C,aoat2,lao2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/main/property.F90:820:34: + + 820 | subroutine print_dipole(iunit,n,at,xyz,z,nao,P,dpint) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/main/property.F90:677:18: + + 677 | integer :: i,j,k,nfrag + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/main/property.F90:677:20: + + 677 | integer :: i,j,k,nfrag + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/main/property.F90:678:19: + + 678 | real(wp) :: xsum + | 1 +Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] +../src/main/property.F90:427:28: + + 427 | real(wp) :: etot,h298,dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/main/property.F90:427:19: + + 427 | real(wp) :: etot,h298,dum + | 1 +Warning: Unused variable ‘etot’ declared at (1) [-Wunused-variable] +../src/main/property.F90:427:24: + + 427 | real(wp) :: etot,h298,dum + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/main/property.F90:421:41: + + 421 | character(len=:),allocatable :: hname + | 1 +Warning: Unused variable ‘hname’ declared at (1) [-Wunused-variable] +../src/main/property.F90:420:19: + + 420 | integer :: i,ii,j,jj,k,l + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/main/property.F90:420:21: + + 420 | integer :: i,ii,j,jj,k,l + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/main/property.F90:420:24: + + 420 | integer :: i,ii,j,jj,k,l + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/main/property.F90:420:26: + + 420 | integer :: i,ii,j,jj,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/main/property.F90:420:28: + + 420 | integer :: i,ii,j,jj,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/main/property.F90:428:22: + + 428 | integer :: lowmode + | 1 +Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] +../src/main/property.F90:294:18: + + 294 | real(wp) :: acc,intcut,neglect + | 1 +Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] +../src/main/property.F90:293:18: + + 293 | real(wp) :: dip,dipol(3) + | 1 +Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] +../src/main/property.F90:293:27: + + 293 | real(wp) :: dip,dipol(3) + | 1 +Warning: Unused variable ‘dipol’ declared at (1) [-Wunused-variable] +../src/main/property.F90:294:25: + + 294 | real(wp) :: acc,intcut,neglect + | 1 +Warning: Unused variable ‘intcut’ declared at (1) [-Wunused-variable] +../src/main/property.F90:292:19: + + 292 | integer :: ndim,ndp,nqp + | 1 +Warning: Unused variable ‘ndim’ declared at (1) [-Wunused-variable] +../src/main/property.F90:292:23: + + 292 | integer :: ndim,ndp,nqp + | 1 +Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable] +../src/main/property.F90:294:33: + + 294 | real(wp) :: acc,intcut,neglect + | 1 +Warning: Unused variable ‘neglect’ declared at (1) [-Wunused-variable] +../src/main/property.F90:292:27: + + 292 | integer :: ndim,ndp,nqp + | 1 +Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable] +../src/main/property.F90:254:33: + + 254 | (lverbose,mol,wfx,basis,res) + | 1 +Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] +../src/main/property.F90:120:23: + + 120 | integer :: ndim,ndp,nqp + | 1 +Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable] +../src/main/property.F90:120:27: + + 120 | integer :: ndim,ndp,nqp + | 1 +Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable] +../src/main/property.F90:74:42: + + 74 | (iunit,env,mol,wfx,basis,xtbData,res,solvModel,acc) + | 1 +Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] +[264/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -13610,202 +13849,6 @@ 1065 | subroutine dtrf_gpu(s,li,lj) | ^ Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] -[264/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_property.F90.o -c ../src/main/property.F90 -../src/main/property.F90:1190:27: - - 1190 | real(wp) :: beta,xxmom,e,ewj,mu,RT,sthr,avmom - | 1 -Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] -../src/main/property.F90:1190:25: - - 1190 | real(wp) :: beta,xxmom,e,ewj,mu,RT,sthr,avmom - | 1 -Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] -../src/main/property.F90:994:25: - - 994 | logical linear,atom,da - | 1 -Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] -../src/main/property.F90:980:36: - - 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v - | 1 -Warning: Unused variable ‘fswitch’ declared at (1) [-Wunused-variable] -../src/main/property.F90:980:42: - - 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v - | 1 -Warning: Unused variable ‘lnq_r’ declared at (1) [-Wunused-variable] -../src/main/property.F90:980:48: - - 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v - | 1 -Warning: Unused variable ‘lnq_v’ declared at (1) [-Wunused-variable] -../src/main/property.F90:980:28: - - 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v - | 1 -Warning: Unused variable ‘maxfreq’ declared at (1) [-Wunused-variable] -../src/main/property.F90:982:26: - - 982 | integer nn,nvib,i,j,k,n,nvib_theo,isthr - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/main/property.F90:982:13: - - 982 | integer nn,nvib,i,j,k,n,nvib_theo,isthr - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/main/property.F90:980:20: - - 980 | real(wp) :: omega,maxfreq,fswitch,lnq_r,lnq_v - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/main/property.F90:977:18: - - 977 | real(wp) xx(10),sthr,temp,scale_factor - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/main/property.F90:899:48: - - 899 | subroutine print_fod_population(iunit,ifile,n,at,sym,nao,S,C,etemp,emo,ihomoa, & - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/main/property.F90:863:43: - - 863 | subroutine print_spin_population(iunit,n,at,sym,nao,focca,foccb,S,C,aoat2,lao2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/main/property.F90:820:34: - - 820 | subroutine print_dipole(iunit,n,at,xyz,z,nao,P,dpint) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/main/property.F90:677:18: - - 677 | integer :: i,j,k,nfrag - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/main/property.F90:677:20: - - 677 | integer :: i,j,k,nfrag - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/main/property.F90:678:19: - - 678 | real(wp) :: xsum - | 1 -Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -../src/main/property.F90:427:28: - - 427 | real(wp) :: etot,h298,dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/main/property.F90:427:19: - - 427 | real(wp) :: etot,h298,dum - | 1 -Warning: Unused variable ‘etot’ declared at (1) [-Wunused-variable] -../src/main/property.F90:427:24: - - 427 | real(wp) :: etot,h298,dum - | 1 -Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] -../src/main/property.F90:421:41: - - 421 | character(len=:),allocatable :: hname - | 1 -Warning: Unused variable ‘hname’ declared at (1) [-Wunused-variable] -../src/main/property.F90:420:19: - - 420 | integer :: i,ii,j,jj,k,l - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/main/property.F90:420:21: - - 420 | integer :: i,ii,j,jj,k,l - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/main/property.F90:420:24: - - 420 | integer :: i,ii,j,jj,k,l - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/main/property.F90:420:26: - - 420 | integer :: i,ii,j,jj,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/main/property.F90:420:28: - - 420 | integer :: i,ii,j,jj,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/main/property.F90:428:22: - - 428 | integer :: lowmode - | 1 -Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] -../src/main/property.F90:294:18: - - 294 | real(wp) :: acc,intcut,neglect - | 1 -Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] -../src/main/property.F90:293:18: - - 293 | real(wp) :: dip,dipol(3) - | 1 -Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] -../src/main/property.F90:293:27: - - 293 | real(wp) :: dip,dipol(3) - | 1 -Warning: Unused variable ‘dipol’ declared at (1) [-Wunused-variable] -../src/main/property.F90:294:25: - - 294 | real(wp) :: acc,intcut,neglect - | 1 -Warning: Unused variable ‘intcut’ declared at (1) [-Wunused-variable] -../src/main/property.F90:292:19: - - 292 | integer :: ndim,ndp,nqp - | 1 -Warning: Unused variable ‘ndim’ declared at (1) [-Wunused-variable] -../src/main/property.F90:292:23: - - 292 | integer :: ndim,ndp,nqp - | 1 -Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable] -../src/main/property.F90:294:33: - - 294 | real(wp) :: acc,intcut,neglect - | 1 -Warning: Unused variable ‘neglect’ declared at (1) [-Wunused-variable] -../src/main/property.F90:292:27: - - 292 | integer :: ndim,ndp,nqp - | 1 -Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable] -../src/main/property.F90:254:33: - - 254 | (lverbose,mol,wfx,basis,res) - | 1 -Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] -../src/main/property.F90:120:23: - - 120 | integer :: ndim,ndp,nqp - | 1 -Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable] -../src/main/property.F90:120:27: - - 120 | integer :: ndim,ndp,nqp - | 1 -Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable] -../src/main/property.F90:74:42: - - 74 | (iunit,env,mol,wfx,basis,xtbData,res,solvModel,acc) - | 1 -Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] [265/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini.f90.o -c ../src/gfnff/gfnff_ini.f90 ../src/gfnff/gfnff_ini.f90:397:24: @@ -14414,38 +14457,7 @@ 900 | pure elemental function early3d(i) result(bool) | Warning: ‘early3d’ defined but not used [-Wunused-function] -[268/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_calculator.f90.o -c ../src/gfnff/calculator.f90 -../src/gfnff/calculator.f90:296:36: - - 296 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:272:52: - - 272 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:181:19: - - 181 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/gfnff/calculator.f90:179:25: - - 179 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/gfnff/calculator.f90:138:63: - - 138 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:92:26: - - 92 | logical :: exist, okbas - | 1 -Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] -[269/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 +[268/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 ../src/peeq_module.f90:1495:27: 1495 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est @@ -15586,7 +15598,69 @@ 197 | real(wp) :: test(1) | 1 Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] -[270/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_optimizer.f90.o -c ../src/optimizer.f90 +[269/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_calculator.f90.o -c ../src/gfnff/calculator.f90 +../src/gfnff/calculator.f90:296:36: + + 296 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:272:52: + + 272 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:181:19: + + 181 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/gfnff/calculator.f90:179:25: + + 179 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/gfnff/calculator.f90:138:63: + + 138 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:92:26: + + 92 | logical :: exist, okbas + | 1 +Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] +[270/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 +../src/xtb/calculator.f90:390:47: + + 390 | subroutine print_gfn2_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:371:47: + + 371 | subroutine print_gfn1_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:354:53: + + 354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:354:47: + + 354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:238:19: + + 238 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/xtb/calculator.f90:236:25: + + 236 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +[271/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_optimizer.f90.o -c ../src/optimizer.f90 ../src/optimizer.f90:509:20: 509 | parameter (r4dum=1.e-8) @@ -15857,37 +15931,6 @@ 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -[271/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 -../src/xtb/calculator.f90:390:47: - - 390 | subroutine print_gfn2_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:371:47: - - 371 | subroutine print_gfn1_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:354:53: - - 354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:354:47: - - 354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:238:19: - - 238 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/xtb/calculator.f90:236:25: - - 236 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] [272/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_api_environment.f90.o -c ../src/api/environment.f90 ../src/api/environment.f90:185:43: @@ -16162,28 +16205,7 @@ 62 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[285/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_struc_converter.f90.o -c ../src/gfnff/struc_converter.f90 -../src/gfnff/struc_converter.f90:159:17: - - 159 | set%md_hmass = hmass_in - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/gfnff/struc_converter.f90:26:38: - - 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/gfnff/struc_converter.f90:67:54: - - 67 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/gfnff/struc_converter.f90:59:52: - - 59 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[286/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_screening.f90.o -c ../src/screening.f90 +[285/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_screening.f90.o -c ../src/screening.f90 ../src/screening.f90:222:2: 222 | 99 write(*,*) @@ -16294,78 +16316,28 @@ 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -[287/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_modef.f90.o -c ../src/modef.f90 -../src/modef.f90:98:7: +[286/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_struc_converter.f90.o -c ../src/gfnff/struc_converter.f90 +../src/gfnff/struc_converter.f90:159:17: - 98 | tag=365*val(1) + 30.5*val(2) + val(3) ! actual date - | 1 + 159 | set%md_hmass = hmass_in + | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/modef.f90:561:15: - - 561 | integer n3,i,nprj - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:34: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘aa1’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:46: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘aa2’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:38: +../src/gfnff/struc_converter.f90:26:38: - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& | 1 -Warning: Unused variable ‘bb1’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:50: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘bb2’ declared at (1) [-Wunused-variable] -../src/modef.f90:67:71: - - 67 | real(wp),allocatable:: coord0(:,:), displ(:), xyzmin(:,:), bmat(:,:) - | 1 -Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:42: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘cc1’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:54: +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/gfnff/struc_converter.f90:67:54: - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + 67 | logical :: exist | 1 -Warning: Unused variable ‘cc2’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:68: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] -../src/modef.f90:59:19: - - 59 | integer :: icall,maxiter - | 1 -Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] -../src/modef.f90:74:36: - - 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 - | 1 -Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] -../src/modef.f90:74:51: - - 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/modef.f90:80:31: +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/gfnff/struc_converter.f90:59:52: - 80 | logical :: ex,fail,vecupdate,scfonly,ldum,intermol - | 1 -Warning: Unused variable ‘vecupdate’ declared at (1) [-Wunused-variable] -[288/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_bias_path.f90.o -c ../src/bias_path.f90 + 59 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[287/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_bias_path.f90.o -c ../src/bias_path.f90 ../src/bias_path.f90:862:31: 862 | real(wp) :: dum, ddot @@ -16646,10 +16618,81 @@ 737 | real(wp) y_wert | ^ note: ‘y_wert’ was declared here +[288/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_modef.f90.o -c ../src/modef.f90 +../src/modef.f90:98:7: + + 98 | tag=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/modef.f90:561:15: + + 561 | integer n3,i,nprj + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:34: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘aa1’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:46: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘aa2’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:38: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘bb1’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:50: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘bb2’ declared at (1) [-Wunused-variable] +../src/modef.f90:67:71: + + 67 | real(wp),allocatable:: coord0(:,:), displ(:), xyzmin(:,:), bmat(:,:) + | 1 +Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:42: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘cc1’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:54: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘cc2’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:68: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] +../src/modef.f90:59:19: + + 59 | integer :: icall,maxiter + | 1 +Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] +../src/modef.f90:74:36: + + 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 + | 1 +Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] +../src/modef.f90:74:51: + + 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/modef.f90:80:31: + + 80 | logical :: ex,fail,vecupdate,scfonly,ldum,intermol + | 1 +Warning: Unused variable ‘vecupdate’ declared at (1) [-Wunused-variable] [289/299] rm -f libxtb.a && gcc-ar csrD libxtb.a libxtb.so.6.5.1.p/src_api_calculator.f90.o libxtb.so.6.5.1.p/src_api_environment.f90.o libxtb.so.6.5.1.p/src_api_molecule.f90.o libxtb.so.6.5.1.p/src_api_interface.f90.o libxtb.so.6.5.1.p/src_api_results.f90.o libxtb.so.6.5.1.p/src_api_utils.f90.o libxtb.so.6.5.1.p/src_api_version.f90.o libxtb.so.6.5.1.p/src_coulomb_ewald.f90.o libxtb.so.6.5.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.5.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.5.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.5.1.p/src_disp_dftd3.f.o libxtb.so.6.5.1.p/src_disp_dftd3.f90.o libxtb.so.6.5.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.5.1.p/src_disp_dftd4.F90.o libxtb.so.6.5.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.5.1.p/src_disp_encharges.f90.o libxtb.so.6.5.1.p/src_disp_ncoord.f90.o libxtb.so.6.5.1.p/src_extern_driver.f90.o libxtb.so.6.5.1.p/src_extern_mopac.f90.o libxtb.so.6.5.1.p/src_extern_orca.f90.o libxtb.so.6.5.1.p/src_extern_turbomole.f90.o libxtb.so.6.5.1.p/src_freq_io.f90.o libxtb.so.6.5.1.p/src_freq_project.f90.o libxtb.so.6.5.1.p/src_freq_utils.f90.o libxtb.so.6.5.1.p/src_gfnff_calculator.f90.o libxtb.so.6.5.1.p/src_gfnff_data.f90.o libxtb.so.6.5.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.5.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.5.1.p/src_gfnff_generator.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.5.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.5.1.p/src_gfnff_math.f.o libxtb.so.6.5.1.p/src_gfnff_mrec.f90.o libxtb.so.6.5.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.5.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.5.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.5.1.p/src_gfnff_topology.f90.o libxtb.so.6.5.1.p/src_io_reader_genformat.f90.o libxtb.so.6.5.1.p/src_io_reader_orca.f90.o libxtb.so.6.5.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.5.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.5.1.p/src_io_writer_orca.f90.o libxtb.so.6.5.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.5.1.p/src_io_reader.f90.o libxtb.so.6.5.1.p/src_io_writer.f90.o libxtb.so.6.5.1.p/src_main_defaults.f90.o libxtb.so.6.5.1.p/src_main_geometry.f90.o libxtb.so.6.5.1.p/src_main_json.f90.o libxtb.so.6.5.1.p/src_main_property.F90.o libxtb.so.6.5.1.p/src_main_setup.f90.o libxtb.so.6.5.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.5.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.5.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.5.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.5.1.p/src_mctc_accuracy.f90.o libxtb.so.6.5.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.5.1.p/src_mctc_chartools.f90.o libxtb.so.6.5.1.p/src_mctc_convert.f90.o libxtb.so.6.5.1.p/src_mctc_filetypes.f90.o libxtb.so.6.5.1.p/src_mctc_io.f90.o libxtb.so.6.5.1.p/src_mctc_math.f90.o libxtb.so.6.5.1.p/src_mctc_namegen.f90.o libxtb.so.6.5.1.p/src_mctc_resize.f90.o libxtb.so.6.5.1.p/src_mctc_runtypes.f90.o libxtb.so.6.5.1.p/src_mctc_search.f90.o libxtb.so.6.5.1.p/src_mctc_sort.f90.o libxtb.so.6.5.1.p/src_mctc_symbols.f90.o libxtb.so.6.5.1.p/src_mctc_systools.F90.o libxtb.so.6.5.1.p/src_mctc_thresholds.f90.o libxtb.so.6.5.1.p/src_mctc_version.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.5.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.5.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.5.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.5.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.5.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.5.1.p/src_mctc_param_pse.f90.o libxtb.so.6.5.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.5.1.p/src_mctc_linalg.f90.o libxtb.so.6.5.1.p/src_mctc_lapack.f90.o libxtb.so.6.5.1.p/src_mctc_blas.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.5.1.p/src_mctc_error.f90.o libxtb.so.6.5.1.p/src_mctc_signal.c.o libxtb.so.6.5.1.p/src_param_atomicmass.f90.o libxtb.so.6.5.1.p/src_param_atomicrad.f90.o libxtb.so.6.5.1.p/src_param_covalentradd3.f90.o libxtb.so.6.5.1.p/src_param_paulingen.f90.o libxtb.so.6.5.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.5.1.p/src_param_vdwradd3.f90.o libxtb.so.6.5.1.p/src_type_anc.f90.o libxtb.so.6.5.1.p/src_type_atomlist.f90.o libxtb.so.6.5.1.p/src_type_basisset.f90.o libxtb.so.6.5.1.p/src_type_buffer.f90.o libxtb.so.6.5.1.p/src_type_calculator.f90.o libxtb.so.6.5.1.p/src_type_coulomb.f90.o libxtb.so.6.5.1.p/src_type_data.f90.o libxtb.so.6.5.1.p/src_type_dispersion_model.f90.o libxtb.so.6.5.1.p/src_type_environment.f90.o libxtb.so.6.5.1.p/src_type_fragments.f90.o libxtb.so.6.5.1.p/src_type_identitymap.f90.o libxtb.so.6.5.1.p/src_type_iohandler.f90.o libxtb.so.6.5.1.p/src_type_molecule.f90.o libxtb.so.6.5.1.p/src_type_neighbourlist.f90.o libxtb.so.6.5.1.p/src_type_latticepoint.f90.o libxtb.so.6.5.1.p/src_type_options.f90.o libxtb.so.6.5.1.p/src_type_param.f90.o libxtb.so.6.5.1.p/src_type_pcem.f90.o libxtb.so.6.5.1.p/src_type_reader.F90.o libxtb.so.6.5.1.p/src_type_restart.f90.o libxtb.so.6.5.1.p/src_type_setvar.f90.o libxtb.so.6.5.1.p/src_type_solvation.f90.o libxtb.so.6.5.1.p/src_type_timer.f90.o libxtb.so.6.5.1.p/src_type_topology.f90.o libxtb.so.6.5.1.p/src_type_wavefunction.f90.o libxtb.so.6.5.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.5.1.p/src_type_wsc.f90.o libxtb.so.6.5.1.p/src_type_vendordata.f90.o libxtb.so.6.5.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.5.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.5.1.p/src_solv_born.f90.o libxtb.so.6.5.1.p/src_solv_cm5.f90.o libxtb.so.6.5.1.p/src_solv_cosmo.f90.o libxtb.so.6.5.1.p/src_solv_gbsa.f90.o libxtb.so.6.5.1.p/src_solv_input.F90.o libxtb.so.6.5.1.p/src_solv_kernel.f90.o libxtb.so.6.5.1.p/src_solv_lebedev.f90.o libxtb.so.6.5.1.p/src_solv_model.f90.o libxtb.so.6.5.1.p/src_solv_sasa.f90.o libxtb.so.6.5.1.p/src_solv_state.f90.o libxtb.so.6.5.1.p/src_xtb_basisset.f90.o libxtb.so.6.5.1.p/src_xtb_calculator.f90.o libxtb.so.6.5.1.p/src_xtb_coulomb.f90.o libxtb.so.6.5.1.p/src_xtb_data.f90.o libxtb.so.6.5.1.p/src_xtb_dispersion.f90.o libxtb.so.6.5.1.p/src_xtb_eeq.f90.o libxtb.so.6.5.1.p/src_xtb_gfn0.f90.o libxtb.so.6.5.1.p/src_xtb_gfn1.f90.o libxtb.so.6.5.1.p/src_xtb_gfn2.f90.o libxtb.so.6.5.1.p/src_xtb_halogen.f90.o libxtb.so.6.5.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.5.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.5.1.p/src_xtb_multipole.f90.o libxtb.so.6.5.1.p/src_xtb_repulsion.F90.o libxtb.so.6.5.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.5.1.p/src_aespot.f90.o libxtb.so.6.5.1.p/src_anharmlib.f90.o libxtb.so.6.5.1.p/src_aoparam.f90.o libxtb.so.6.5.1.p/src_approxrab.f90.o libxtb.so.6.5.1.p/src_axis_trafo.f90.o libxtb.so.6.5.1.p/src_basic_geo.f90.o libxtb.so.6.5.1.p/src_bfgs.f90.o libxtb.so.6.5.1.p/src_bias_path.f90.o libxtb.so.6.5.1.p/src_blowsy.f90.o libxtb.so.6.5.1.p/src_broyden.f90.o libxtb.so.6.5.1.p/src_charge_model.f90.o libxtb.so.6.5.1.p/src_coffee.f90.o libxtb.so.6.5.1.p/src_constrain_param.f90.o libxtb.so.6.5.1.p/src_constrain_pot.f90.o libxtb.so.6.5.1.p/src_constr.f90.o libxtb.so.6.5.1.p/src_cqpath.f90.o libxtb.so.6.5.1.p/src_cube.f90.o libxtb.so.6.5.1.p/src_david2.f90.o libxtb.so.6.5.1.p/src_david.f.o libxtb.so.6.5.1.p/src_define.f90.o libxtb.so.6.5.1.p/src_detrotra.f90.o libxtb.so.6.5.1.p/src_dipole.f90.o libxtb.so.6.5.1.p/src_drsp.f.o libxtb.so.6.5.1.p/src_dtrafo.f90.o libxtb.so.6.5.1.p/src_dynamic.f90.o libxtb.so.6.5.1.p/src_eeq_model.f90.o libxtb.so.6.5.1.p/src_elem.f90.o libxtb.so.6.5.1.p/src_embedding.f90.o libxtb.so.6.5.1.p/src_enso_printout.f90.o libxtb.so.6.5.1.p/src_eqrot.f90.o libxtb.so.6.5.1.p/src_esp.f.o libxtb.so.6.5.1.p/src_expire.f90.o libxtb.so.6.5.1.p/src_filetools.F90.o libxtb.so.6.5.1.p/src_fixparam.f90.o libxtb.so.6.5.1.p/src_foden.f90.o libxtb.so.6.5.1.p/src_fragment.f90.o libxtb.so.6.5.1.p/src_generate_wsc.f90.o libxtb.so.6.5.1.p/src_geoopt_driver.f90.o libxtb.so.6.5.1.p/src_geosum.f90.o libxtb.so.6.5.1.p/src_getkopt.f90.o libxtb.so.6.5.1.p/src_getname.f90.o libxtb.so.6.5.1.p/src_getsymnum.f90.o libxtb.so.6.5.1.p/src_gfn0param.f90.o libxtb.so.6.5.1.p/src_gfn_paramset.f90.o libxtb.so.6.5.1.p/src_gfn_prparam.f90.o libxtb.so.6.5.1.p/src_grad_core.f90.o libxtb.so.6.5.1.p/src_header.f90.o libxtb.so.6.5.1.p/src_hessian.F90.o libxtb.so.6.5.1.p/src_hlex.f90.o libxtb.so.6.5.1.p/src_ifind.f90.o libxtb.so.6.5.1.p/src_iniq.f90.o libxtb.so.6.5.1.p/src_intgrad.f90.o libxtb.so.6.5.1.p/src_intmodes.f90.o libxtb.so.6.5.1.p/src_intpack.f90.o libxtb.so.6.5.1.p/src_lidep.f90.o libxtb.so.6.5.1.p/src_lindh.f90.o libxtb.so.6.5.1.p/src_lin.f90.o libxtb.so.6.5.1.p/src_lin_mod.f90.o libxtb.so.6.5.1.p/src_local.f90.o libxtb.so.6.5.1.p/src_locmode.f90.o libxtb.so.6.5.1.p/src_lopt.f90.o libxtb.so.6.5.1.p/src_ls_rmsd.f90.o libxtb.so.6.5.1.p/src_makel.f90.o libxtb.so.6.5.1.p/src_matinv.f90.o libxtb.so.6.5.1.p/src_mdoptim.f90.o libxtb.so.6.5.1.p/src_metadynamic.f90.o libxtb.so.6.5.1.p/src_modef.f90.o libxtb.so.6.5.1.p/src_model_hessian.f90.o libxtb.so.6.5.1.p/src_neighbor.f90.o libxtb.so.6.5.1.p/src_onetri.f90.o libxtb.so.6.5.1.p/src_oniom.f90.o libxtb.so.6.5.1.p/src_optimizer.f90.o libxtb.so.6.5.1.p/src_pbc.f90.o libxtb.so.6.5.1.p/src_pbc_tools.f90.o libxtb.so.6.5.1.p/src_peeq_module.f90.o libxtb.so.6.5.1.p/src_pocketscan.f90.o libxtb.so.6.5.1.p/src_pqn.f90.o libxtb.so.6.5.1.p/src_printmold.f90.o libxtb.so.6.5.1.p/src_printout.f90.o libxtb.so.6.5.1.p/src_prmat.f90.o libxtb.so.6.5.1.p/src_pseudodiag.f90.o libxtb.so.6.5.1.p/src_qpot.f90.o libxtb.so.6.5.1.p/src_qsort.f90.o libxtb.so.6.5.1.p/src_rdcoord2.f90.o libxtb.so.6.5.1.p/src_read_gfn_param.f90.o libxtb.so.6.5.1.p/src_readin.f90.o libxtb.so.6.5.1.p/src_readl2.f90.o libxtb.so.6.5.1.p/src_readl.f90.o libxtb.so.6.5.1.p/src_relaxation_engine.f90.o libxtb.so.6.5.1.p/src_restart.f90.o libxtb.so.6.5.1.p/src_rmrottr.f90.o libxtb.so.6.5.1.p/src_rmsd.f90.o libxtb.so.6.5.1.p/src_scan_driver.f90.o libxtb.so.6.5.1.p/src_scanparam.f90.o libxtb.so.6.5.1.p/src_scc_core.f90.o libxtb.so.6.5.1.p/src_scf_module.F90.o libxtb.so.6.5.1.p/src_screening.f90.o libxtb.so.6.5.1.p/src_set_module.f90.o libxtb.so.6.5.1.p/src_setparam.f90.o libxtb.so.6.5.1.p/src_shake_module.f90.o libxtb.so.6.5.1.p/src_shiftlp.f90.o libxtb.so.6.5.1.p/src_single.f90.o libxtb.so.6.5.1.p/src_slater.f90.o libxtb.so.6.5.1.p/src_sphereparam.f90.o libxtb.so.6.5.1.p/src_spline2.f90.o libxtb.so.6.5.1.p/src_spline3.f90.o libxtb.so.6.5.1.p/src_splitparam.f90.o libxtb.so.6.5.1.p/src_stm.f.o libxtb.so.6.5.1.p/src_surfac.f.o libxtb.so.6.5.1.p/src_thermo.f90.o libxtb.so.6.5.1.p/src_timing.f90.o libxtb.so.6.5.1.p/src_topology.f90.o libxtb.so.6.5.1.p/src_wrbas.f90.o libxtb.so.6.5.1.p/src_wrgbw.f90.o libxtb.so.6.5.1.p/src_wrmodef.f90.o libxtb.so.6.5.1.p/src_wrmo.f90.o libxtb.so.6.5.1.p/src_xhelp.f90.o libxtb.so.6.5.1.p/src_zmatpr.f90.o libxtb.so.6.5.1.p/symmetry_symmetry.f90.o libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o [290/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90 -[291/299] cc -o libxtb.so.6.5.1 libxtb.so.6.5.1.p/src_api_calculator.f90.o libxtb.so.6.5.1.p/src_api_environment.f90.o libxtb.so.6.5.1.p/src_api_molecule.f90.o libxtb.so.6.5.1.p/src_api_interface.f90.o libxtb.so.6.5.1.p/src_api_results.f90.o libxtb.so.6.5.1.p/src_api_utils.f90.o libxtb.so.6.5.1.p/src_api_version.f90.o libxtb.so.6.5.1.p/src_coulomb_ewald.f90.o libxtb.so.6.5.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.5.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.5.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.5.1.p/src_disp_dftd3.f.o libxtb.so.6.5.1.p/src_disp_dftd3.f90.o libxtb.so.6.5.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.5.1.p/src_disp_dftd4.F90.o libxtb.so.6.5.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.5.1.p/src_disp_encharges.f90.o libxtb.so.6.5.1.p/src_disp_ncoord.f90.o libxtb.so.6.5.1.p/src_extern_driver.f90.o libxtb.so.6.5.1.p/src_extern_mopac.f90.o libxtb.so.6.5.1.p/src_extern_orca.f90.o libxtb.so.6.5.1.p/src_extern_turbomole.f90.o libxtb.so.6.5.1.p/src_freq_io.f90.o libxtb.so.6.5.1.p/src_freq_project.f90.o libxtb.so.6.5.1.p/src_freq_utils.f90.o libxtb.so.6.5.1.p/src_gfnff_calculator.f90.o libxtb.so.6.5.1.p/src_gfnff_data.f90.o libxtb.so.6.5.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.5.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.5.1.p/src_gfnff_generator.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.5.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.5.1.p/src_gfnff_math.f.o libxtb.so.6.5.1.p/src_gfnff_mrec.f90.o libxtb.so.6.5.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.5.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.5.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.5.1.p/src_gfnff_topology.f90.o libxtb.so.6.5.1.p/src_io_reader_genformat.f90.o libxtb.so.6.5.1.p/src_io_reader_orca.f90.o libxtb.so.6.5.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.5.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.5.1.p/src_io_writer_orca.f90.o libxtb.so.6.5.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.5.1.p/src_io_reader.f90.o libxtb.so.6.5.1.p/src_io_writer.f90.o libxtb.so.6.5.1.p/src_main_defaults.f90.o libxtb.so.6.5.1.p/src_main_geometry.f90.o libxtb.so.6.5.1.p/src_main_json.f90.o libxtb.so.6.5.1.p/src_main_property.F90.o libxtb.so.6.5.1.p/src_main_setup.f90.o libxtb.so.6.5.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.5.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.5.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.5.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.5.1.p/src_mctc_accuracy.f90.o libxtb.so.6.5.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.5.1.p/src_mctc_chartools.f90.o libxtb.so.6.5.1.p/src_mctc_convert.f90.o libxtb.so.6.5.1.p/src_mctc_filetypes.f90.o libxtb.so.6.5.1.p/src_mctc_io.f90.o libxtb.so.6.5.1.p/src_mctc_math.f90.o libxtb.so.6.5.1.p/src_mctc_namegen.f90.o libxtb.so.6.5.1.p/src_mctc_resize.f90.o libxtb.so.6.5.1.p/src_mctc_runtypes.f90.o libxtb.so.6.5.1.p/src_mctc_search.f90.o libxtb.so.6.5.1.p/src_mctc_sort.f90.o libxtb.so.6.5.1.p/src_mctc_symbols.f90.o libxtb.so.6.5.1.p/src_mctc_systools.F90.o libxtb.so.6.5.1.p/src_mctc_thresholds.f90.o libxtb.so.6.5.1.p/src_mctc_version.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.5.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.5.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.5.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.5.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.5.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.5.1.p/src_mctc_param_pse.f90.o libxtb.so.6.5.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.5.1.p/src_mctc_linalg.f90.o libxtb.so.6.5.1.p/src_mctc_lapack.f90.o libxtb.so.6.5.1.p/src_mctc_blas.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.5.1.p/src_mctc_error.f90.o libxtb.so.6.5.1.p/src_mctc_signal.c.o libxtb.so.6.5.1.p/src_param_atomicmass.f90.o libxtb.so.6.5.1.p/src_param_atomicrad.f90.o libxtb.so.6.5.1.p/src_param_covalentradd3.f90.o libxtb.so.6.5.1.p/src_param_paulingen.f90.o libxtb.so.6.5.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.5.1.p/src_param_vdwradd3.f90.o libxtb.so.6.5.1.p/src_type_anc.f90.o libxtb.so.6.5.1.p/src_type_atomlist.f90.o libxtb.so.6.5.1.p/src_type_basisset.f90.o libxtb.so.6.5.1.p/src_type_buffer.f90.o libxtb.so.6.5.1.p/src_type_calculator.f90.o libxtb.so.6.5.1.p/src_type_coulomb.f90.o libxtb.so.6.5.1.p/src_type_data.f90.o libxtb.so.6.5.1.p/src_type_dispersion_model.f90.o libxtb.so.6.5.1.p/src_type_environment.f90.o libxtb.so.6.5.1.p/src_type_fragments.f90.o libxtb.so.6.5.1.p/src_type_identitymap.f90.o libxtb.so.6.5.1.p/src_type_iohandler.f90.o libxtb.so.6.5.1.p/src_type_molecule.f90.o libxtb.so.6.5.1.p/src_type_neighbourlist.f90.o libxtb.so.6.5.1.p/src_type_latticepoint.f90.o libxtb.so.6.5.1.p/src_type_options.f90.o libxtb.so.6.5.1.p/src_type_param.f90.o libxtb.so.6.5.1.p/src_type_pcem.f90.o libxtb.so.6.5.1.p/src_type_reader.F90.o libxtb.so.6.5.1.p/src_type_restart.f90.o libxtb.so.6.5.1.p/src_type_setvar.f90.o libxtb.so.6.5.1.p/src_type_solvation.f90.o libxtb.so.6.5.1.p/src_type_timer.f90.o libxtb.so.6.5.1.p/src_type_topology.f90.o libxtb.so.6.5.1.p/src_type_wavefunction.f90.o libxtb.so.6.5.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.5.1.p/src_type_wsc.f90.o libxtb.so.6.5.1.p/src_type_vendordata.f90.o libxtb.so.6.5.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.5.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.5.1.p/src_solv_born.f90.o libxtb.so.6.5.1.p/src_solv_cm5.f90.o libxtb.so.6.5.1.p/src_solv_cosmo.f90.o libxtb.so.6.5.1.p/src_solv_gbsa.f90.o libxtb.so.6.5.1.p/src_solv_input.F90.o libxtb.so.6.5.1.p/src_solv_kernel.f90.o libxtb.so.6.5.1.p/src_solv_lebedev.f90.o libxtb.so.6.5.1.p/src_solv_model.f90.o libxtb.so.6.5.1.p/src_solv_sasa.f90.o libxtb.so.6.5.1.p/src_solv_state.f90.o libxtb.so.6.5.1.p/src_xtb_basisset.f90.o libxtb.so.6.5.1.p/src_xtb_calculator.f90.o libxtb.so.6.5.1.p/src_xtb_coulomb.f90.o libxtb.so.6.5.1.p/src_xtb_data.f90.o libxtb.so.6.5.1.p/src_xtb_dispersion.f90.o libxtb.so.6.5.1.p/src_xtb_eeq.f90.o libxtb.so.6.5.1.p/src_xtb_gfn0.f90.o libxtb.so.6.5.1.p/src_xtb_gfn1.f90.o libxtb.so.6.5.1.p/src_xtb_gfn2.f90.o libxtb.so.6.5.1.p/src_xtb_halogen.f90.o libxtb.so.6.5.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.5.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.5.1.p/src_xtb_multipole.f90.o libxtb.so.6.5.1.p/src_xtb_repulsion.F90.o libxtb.so.6.5.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.5.1.p/src_aespot.f90.o libxtb.so.6.5.1.p/src_anharmlib.f90.o libxtb.so.6.5.1.p/src_aoparam.f90.o libxtb.so.6.5.1.p/src_approxrab.f90.o libxtb.so.6.5.1.p/src_axis_trafo.f90.o libxtb.so.6.5.1.p/src_basic_geo.f90.o libxtb.so.6.5.1.p/src_bfgs.f90.o libxtb.so.6.5.1.p/src_bias_path.f90.o libxtb.so.6.5.1.p/src_blowsy.f90.o libxtb.so.6.5.1.p/src_broyden.f90.o libxtb.so.6.5.1.p/src_charge_model.f90.o libxtb.so.6.5.1.p/src_coffee.f90.o libxtb.so.6.5.1.p/src_constrain_param.f90.o libxtb.so.6.5.1.p/src_constrain_pot.f90.o libxtb.so.6.5.1.p/src_constr.f90.o libxtb.so.6.5.1.p/src_cqpath.f90.o libxtb.so.6.5.1.p/src_cube.f90.o libxtb.so.6.5.1.p/src_david2.f90.o libxtb.so.6.5.1.p/src_david.f.o libxtb.so.6.5.1.p/src_define.f90.o libxtb.so.6.5.1.p/src_detrotra.f90.o libxtb.so.6.5.1.p/src_dipole.f90.o libxtb.so.6.5.1.p/src_drsp.f.o libxtb.so.6.5.1.p/src_dtrafo.f90.o libxtb.so.6.5.1.p/src_dynamic.f90.o libxtb.so.6.5.1.p/src_eeq_model.f90.o libxtb.so.6.5.1.p/src_elem.f90.o libxtb.so.6.5.1.p/src_embedding.f90.o libxtb.so.6.5.1.p/src_enso_printout.f90.o libxtb.so.6.5.1.p/src_eqrot.f90.o libxtb.so.6.5.1.p/src_esp.f.o libxtb.so.6.5.1.p/src_expire.f90.o libxtb.so.6.5.1.p/src_filetools.F90.o libxtb.so.6.5.1.p/src_fixparam.f90.o libxtb.so.6.5.1.p/src_foden.f90.o libxtb.so.6.5.1.p/src_fragment.f90.o libxtb.so.6.5.1.p/src_generate_wsc.f90.o libxtb.so.6.5.1.p/src_geoopt_driver.f90.o libxtb.so.6.5.1.p/src_geosum.f90.o libxtb.so.6.5.1.p/src_getkopt.f90.o libxtb.so.6.5.1.p/src_getname.f90.o libxtb.so.6.5.1.p/src_getsymnum.f90.o libxtb.so.6.5.1.p/src_gfn0param.f90.o libxtb.so.6.5.1.p/src_gfn_paramset.f90.o libxtb.so.6.5.1.p/src_gfn_prparam.f90.o libxtb.so.6.5.1.p/src_grad_core.f90.o libxtb.so.6.5.1.p/src_header.f90.o libxtb.so.6.5.1.p/src_hessian.F90.o libxtb.so.6.5.1.p/src_hlex.f90.o libxtb.so.6.5.1.p/src_ifind.f90.o libxtb.so.6.5.1.p/src_iniq.f90.o libxtb.so.6.5.1.p/src_intgrad.f90.o libxtb.so.6.5.1.p/src_intmodes.f90.o libxtb.so.6.5.1.p/src_intpack.f90.o libxtb.so.6.5.1.p/src_lidep.f90.o libxtb.so.6.5.1.p/src_lindh.f90.o libxtb.so.6.5.1.p/src_lin.f90.o libxtb.so.6.5.1.p/src_lin_mod.f90.o libxtb.so.6.5.1.p/src_local.f90.o libxtb.so.6.5.1.p/src_locmode.f90.o libxtb.so.6.5.1.p/src_lopt.f90.o libxtb.so.6.5.1.p/src_ls_rmsd.f90.o libxtb.so.6.5.1.p/src_makel.f90.o libxtb.so.6.5.1.p/src_matinv.f90.o libxtb.so.6.5.1.p/src_mdoptim.f90.o libxtb.so.6.5.1.p/src_metadynamic.f90.o libxtb.so.6.5.1.p/src_modef.f90.o libxtb.so.6.5.1.p/src_model_hessian.f90.o libxtb.so.6.5.1.p/src_neighbor.f90.o libxtb.so.6.5.1.p/src_onetri.f90.o libxtb.so.6.5.1.p/src_oniom.f90.o libxtb.so.6.5.1.p/src_optimizer.f90.o libxtb.so.6.5.1.p/src_pbc.f90.o libxtb.so.6.5.1.p/src_pbc_tools.f90.o libxtb.so.6.5.1.p/src_peeq_module.f90.o libxtb.so.6.5.1.p/src_pocketscan.f90.o libxtb.so.6.5.1.p/src_pqn.f90.o libxtb.so.6.5.1.p/src_printmold.f90.o libxtb.so.6.5.1.p/src_printout.f90.o libxtb.so.6.5.1.p/src_prmat.f90.o libxtb.so.6.5.1.p/src_pseudodiag.f90.o libxtb.so.6.5.1.p/src_qpot.f90.o libxtb.so.6.5.1.p/src_qsort.f90.o libxtb.so.6.5.1.p/src_rdcoord2.f90.o libxtb.so.6.5.1.p/src_read_gfn_param.f90.o libxtb.so.6.5.1.p/src_readin.f90.o libxtb.so.6.5.1.p/src_readl2.f90.o libxtb.so.6.5.1.p/src_readl.f90.o libxtb.so.6.5.1.p/src_relaxation_engine.f90.o libxtb.so.6.5.1.p/src_restart.f90.o libxtb.so.6.5.1.p/src_rmrottr.f90.o libxtb.so.6.5.1.p/src_rmsd.f90.o libxtb.so.6.5.1.p/src_scan_driver.f90.o libxtb.so.6.5.1.p/src_scanparam.f90.o libxtb.so.6.5.1.p/src_scc_core.f90.o libxtb.so.6.5.1.p/src_scf_module.F90.o libxtb.so.6.5.1.p/src_screening.f90.o libxtb.so.6.5.1.p/src_set_module.f90.o libxtb.so.6.5.1.p/src_setparam.f90.o libxtb.so.6.5.1.p/src_shake_module.f90.o libxtb.so.6.5.1.p/src_shiftlp.f90.o libxtb.so.6.5.1.p/src_single.f90.o libxtb.so.6.5.1.p/src_slater.f90.o libxtb.so.6.5.1.p/src_sphereparam.f90.o libxtb.so.6.5.1.p/src_spline2.f90.o libxtb.so.6.5.1.p/src_spline3.f90.o libxtb.so.6.5.1.p/src_splitparam.f90.o libxtb.so.6.5.1.p/src_stm.f.o libxtb.so.6.5.1.p/src_surfac.f.o libxtb.so.6.5.1.p/src_thermo.f90.o libxtb.so.6.5.1.p/src_timing.f90.o libxtb.so.6.5.1.p/src_topology.f90.o libxtb.so.6.5.1.p/src_wrbas.f90.o libxtb.so.6.5.1.p/src_wrgbw.f90.o libxtb.so.6.5.1.p/src_wrmodef.f90.o libxtb.so.6.5.1.p/src_wrmo.f90.o libxtb.so.6.5.1.p/src_xhelp.f90.o libxtb.so.6.5.1.p/src_zmatpr.f90.o libxtb.so.6.5.1.p/symmetry_symmetry.f90.o libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/i686-linux-gnu/12 -L/usr/lib/gcc/i686-linux-gnu/12/../../../i386-linux-gnu -L/usr/lib/i386-linux-gnu -L/usr/lib/gcc/i686-linux-gnu/12/../../../../lib -L/usr/lib -L/lib/i386-linux-gnu -L/lib/../lib -L/lib -L/usr/lib/../lib -L/usr/lib/gcc/i686-linux-gnu/12/../../.. -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,--start-group -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/i386-linux-gnu/openblas-pthread /usr/lib/i386-linux-gnu/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/i386-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group -[292/299] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/i686-linux-gnu/12 -L/usr/lib/gcc/i686-linux-gnu/12/../../../i386-linux-gnu -L/usr/lib/i386-linux-gnu -L/usr/lib/gcc/i686-linux-gnu/12/../../../../lib -L/usr/lib -L/lib/i386-linux-gnu -L/lib/../lib -L/lib -L/usr/lib/../lib -L/usr/lib/gcc/i686-linux-gnu/12/../../.. -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/i386-linux-gnu/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/i386-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group +[291/299] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/i686-linux-gnu/12 -L/usr/lib/gcc/i686-linux-gnu/12/../../../i386-linux-gnu -L/usr/lib/i386-linux-gnu -L/usr/lib/gcc/i686-linux-gnu/12/../../../../lib -L/usr/lib -L/lib/i386-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/i686-linux-gnu/12/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/i386-linux-gnu/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/i386-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group +[292/299] cc -o libxtb.so.6.5.1 libxtb.so.6.5.1.p/src_api_calculator.f90.o libxtb.so.6.5.1.p/src_api_environment.f90.o libxtb.so.6.5.1.p/src_api_molecule.f90.o libxtb.so.6.5.1.p/src_api_interface.f90.o libxtb.so.6.5.1.p/src_api_results.f90.o libxtb.so.6.5.1.p/src_api_utils.f90.o libxtb.so.6.5.1.p/src_api_version.f90.o libxtb.so.6.5.1.p/src_coulomb_ewald.f90.o libxtb.so.6.5.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.5.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.5.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.5.1.p/src_disp_dftd3.f.o libxtb.so.6.5.1.p/src_disp_dftd3.f90.o libxtb.so.6.5.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.5.1.p/src_disp_dftd4.F90.o libxtb.so.6.5.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.5.1.p/src_disp_encharges.f90.o libxtb.so.6.5.1.p/src_disp_ncoord.f90.o libxtb.so.6.5.1.p/src_extern_driver.f90.o libxtb.so.6.5.1.p/src_extern_mopac.f90.o libxtb.so.6.5.1.p/src_extern_orca.f90.o libxtb.so.6.5.1.p/src_extern_turbomole.f90.o libxtb.so.6.5.1.p/src_freq_io.f90.o libxtb.so.6.5.1.p/src_freq_project.f90.o libxtb.so.6.5.1.p/src_freq_utils.f90.o libxtb.so.6.5.1.p/src_gfnff_calculator.f90.o libxtb.so.6.5.1.p/src_gfnff_data.f90.o libxtb.so.6.5.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.5.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.5.1.p/src_gfnff_generator.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.5.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.5.1.p/src_gfnff_math.f.o libxtb.so.6.5.1.p/src_gfnff_mrec.f90.o libxtb.so.6.5.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.5.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.5.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.5.1.p/src_gfnff_topology.f90.o libxtb.so.6.5.1.p/src_io_reader_genformat.f90.o libxtb.so.6.5.1.p/src_io_reader_orca.f90.o libxtb.so.6.5.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.5.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.5.1.p/src_io_writer_orca.f90.o libxtb.so.6.5.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.5.1.p/src_io_reader.f90.o libxtb.so.6.5.1.p/src_io_writer.f90.o libxtb.so.6.5.1.p/src_main_defaults.f90.o libxtb.so.6.5.1.p/src_main_geometry.f90.o libxtb.so.6.5.1.p/src_main_json.f90.o libxtb.so.6.5.1.p/src_main_property.F90.o libxtb.so.6.5.1.p/src_main_setup.f90.o libxtb.so.6.5.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.5.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.5.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.5.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.5.1.p/src_mctc_accuracy.f90.o libxtb.so.6.5.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.5.1.p/src_mctc_chartools.f90.o libxtb.so.6.5.1.p/src_mctc_convert.f90.o libxtb.so.6.5.1.p/src_mctc_filetypes.f90.o libxtb.so.6.5.1.p/src_mctc_io.f90.o libxtb.so.6.5.1.p/src_mctc_math.f90.o libxtb.so.6.5.1.p/src_mctc_namegen.f90.o libxtb.so.6.5.1.p/src_mctc_resize.f90.o libxtb.so.6.5.1.p/src_mctc_runtypes.f90.o libxtb.so.6.5.1.p/src_mctc_search.f90.o libxtb.so.6.5.1.p/src_mctc_sort.f90.o libxtb.so.6.5.1.p/src_mctc_symbols.f90.o libxtb.so.6.5.1.p/src_mctc_systools.F90.o libxtb.so.6.5.1.p/src_mctc_thresholds.f90.o libxtb.so.6.5.1.p/src_mctc_version.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.5.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.5.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.5.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.5.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.5.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.5.1.p/src_mctc_param_pse.f90.o libxtb.so.6.5.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.5.1.p/src_mctc_linalg.f90.o libxtb.so.6.5.1.p/src_mctc_lapack.f90.o libxtb.so.6.5.1.p/src_mctc_blas.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.5.1.p/src_mctc_error.f90.o libxtb.so.6.5.1.p/src_mctc_signal.c.o libxtb.so.6.5.1.p/src_param_atomicmass.f90.o libxtb.so.6.5.1.p/src_param_atomicrad.f90.o libxtb.so.6.5.1.p/src_param_covalentradd3.f90.o libxtb.so.6.5.1.p/src_param_paulingen.f90.o libxtb.so.6.5.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.5.1.p/src_param_vdwradd3.f90.o libxtb.so.6.5.1.p/src_type_anc.f90.o libxtb.so.6.5.1.p/src_type_atomlist.f90.o libxtb.so.6.5.1.p/src_type_basisset.f90.o libxtb.so.6.5.1.p/src_type_buffer.f90.o libxtb.so.6.5.1.p/src_type_calculator.f90.o libxtb.so.6.5.1.p/src_type_coulomb.f90.o libxtb.so.6.5.1.p/src_type_data.f90.o libxtb.so.6.5.1.p/src_type_dispersion_model.f90.o libxtb.so.6.5.1.p/src_type_environment.f90.o libxtb.so.6.5.1.p/src_type_fragments.f90.o libxtb.so.6.5.1.p/src_type_identitymap.f90.o libxtb.so.6.5.1.p/src_type_iohandler.f90.o libxtb.so.6.5.1.p/src_type_molecule.f90.o libxtb.so.6.5.1.p/src_type_neighbourlist.f90.o libxtb.so.6.5.1.p/src_type_latticepoint.f90.o libxtb.so.6.5.1.p/src_type_options.f90.o libxtb.so.6.5.1.p/src_type_param.f90.o libxtb.so.6.5.1.p/src_type_pcem.f90.o libxtb.so.6.5.1.p/src_type_reader.F90.o libxtb.so.6.5.1.p/src_type_restart.f90.o libxtb.so.6.5.1.p/src_type_setvar.f90.o libxtb.so.6.5.1.p/src_type_solvation.f90.o libxtb.so.6.5.1.p/src_type_timer.f90.o libxtb.so.6.5.1.p/src_type_topology.f90.o libxtb.so.6.5.1.p/src_type_wavefunction.f90.o libxtb.so.6.5.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.5.1.p/src_type_wsc.f90.o libxtb.so.6.5.1.p/src_type_vendordata.f90.o libxtb.so.6.5.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.5.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.5.1.p/src_solv_born.f90.o libxtb.so.6.5.1.p/src_solv_cm5.f90.o libxtb.so.6.5.1.p/src_solv_cosmo.f90.o libxtb.so.6.5.1.p/src_solv_gbsa.f90.o libxtb.so.6.5.1.p/src_solv_input.F90.o libxtb.so.6.5.1.p/src_solv_kernel.f90.o libxtb.so.6.5.1.p/src_solv_lebedev.f90.o libxtb.so.6.5.1.p/src_solv_model.f90.o libxtb.so.6.5.1.p/src_solv_sasa.f90.o libxtb.so.6.5.1.p/src_solv_state.f90.o libxtb.so.6.5.1.p/src_xtb_basisset.f90.o libxtb.so.6.5.1.p/src_xtb_calculator.f90.o libxtb.so.6.5.1.p/src_xtb_coulomb.f90.o libxtb.so.6.5.1.p/src_xtb_data.f90.o libxtb.so.6.5.1.p/src_xtb_dispersion.f90.o libxtb.so.6.5.1.p/src_xtb_eeq.f90.o libxtb.so.6.5.1.p/src_xtb_gfn0.f90.o libxtb.so.6.5.1.p/src_xtb_gfn1.f90.o libxtb.so.6.5.1.p/src_xtb_gfn2.f90.o libxtb.so.6.5.1.p/src_xtb_halogen.f90.o libxtb.so.6.5.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.5.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.5.1.p/src_xtb_multipole.f90.o libxtb.so.6.5.1.p/src_xtb_repulsion.F90.o libxtb.so.6.5.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.5.1.p/src_aespot.f90.o libxtb.so.6.5.1.p/src_anharmlib.f90.o libxtb.so.6.5.1.p/src_aoparam.f90.o libxtb.so.6.5.1.p/src_approxrab.f90.o libxtb.so.6.5.1.p/src_axis_trafo.f90.o libxtb.so.6.5.1.p/src_basic_geo.f90.o libxtb.so.6.5.1.p/src_bfgs.f90.o libxtb.so.6.5.1.p/src_bias_path.f90.o libxtb.so.6.5.1.p/src_blowsy.f90.o libxtb.so.6.5.1.p/src_broyden.f90.o libxtb.so.6.5.1.p/src_charge_model.f90.o libxtb.so.6.5.1.p/src_coffee.f90.o libxtb.so.6.5.1.p/src_constrain_param.f90.o libxtb.so.6.5.1.p/src_constrain_pot.f90.o libxtb.so.6.5.1.p/src_constr.f90.o libxtb.so.6.5.1.p/src_cqpath.f90.o libxtb.so.6.5.1.p/src_cube.f90.o libxtb.so.6.5.1.p/src_david2.f90.o libxtb.so.6.5.1.p/src_david.f.o libxtb.so.6.5.1.p/src_define.f90.o libxtb.so.6.5.1.p/src_detrotra.f90.o libxtb.so.6.5.1.p/src_dipole.f90.o libxtb.so.6.5.1.p/src_drsp.f.o libxtb.so.6.5.1.p/src_dtrafo.f90.o libxtb.so.6.5.1.p/src_dynamic.f90.o libxtb.so.6.5.1.p/src_eeq_model.f90.o libxtb.so.6.5.1.p/src_elem.f90.o libxtb.so.6.5.1.p/src_embedding.f90.o libxtb.so.6.5.1.p/src_enso_printout.f90.o libxtb.so.6.5.1.p/src_eqrot.f90.o libxtb.so.6.5.1.p/src_esp.f.o libxtb.so.6.5.1.p/src_expire.f90.o libxtb.so.6.5.1.p/src_filetools.F90.o libxtb.so.6.5.1.p/src_fixparam.f90.o libxtb.so.6.5.1.p/src_foden.f90.o libxtb.so.6.5.1.p/src_fragment.f90.o libxtb.so.6.5.1.p/src_generate_wsc.f90.o libxtb.so.6.5.1.p/src_geoopt_driver.f90.o libxtb.so.6.5.1.p/src_geosum.f90.o libxtb.so.6.5.1.p/src_getkopt.f90.o libxtb.so.6.5.1.p/src_getname.f90.o libxtb.so.6.5.1.p/src_getsymnum.f90.o libxtb.so.6.5.1.p/src_gfn0param.f90.o libxtb.so.6.5.1.p/src_gfn_paramset.f90.o libxtb.so.6.5.1.p/src_gfn_prparam.f90.o libxtb.so.6.5.1.p/src_grad_core.f90.o libxtb.so.6.5.1.p/src_header.f90.o libxtb.so.6.5.1.p/src_hessian.F90.o libxtb.so.6.5.1.p/src_hlex.f90.o libxtb.so.6.5.1.p/src_ifind.f90.o libxtb.so.6.5.1.p/src_iniq.f90.o libxtb.so.6.5.1.p/src_intgrad.f90.o libxtb.so.6.5.1.p/src_intmodes.f90.o libxtb.so.6.5.1.p/src_intpack.f90.o libxtb.so.6.5.1.p/src_lidep.f90.o libxtb.so.6.5.1.p/src_lindh.f90.o libxtb.so.6.5.1.p/src_lin.f90.o libxtb.so.6.5.1.p/src_lin_mod.f90.o libxtb.so.6.5.1.p/src_local.f90.o libxtb.so.6.5.1.p/src_locmode.f90.o libxtb.so.6.5.1.p/src_lopt.f90.o libxtb.so.6.5.1.p/src_ls_rmsd.f90.o libxtb.so.6.5.1.p/src_makel.f90.o libxtb.so.6.5.1.p/src_matinv.f90.o libxtb.so.6.5.1.p/src_mdoptim.f90.o libxtb.so.6.5.1.p/src_metadynamic.f90.o libxtb.so.6.5.1.p/src_modef.f90.o libxtb.so.6.5.1.p/src_model_hessian.f90.o libxtb.so.6.5.1.p/src_neighbor.f90.o libxtb.so.6.5.1.p/src_onetri.f90.o libxtb.so.6.5.1.p/src_oniom.f90.o libxtb.so.6.5.1.p/src_optimizer.f90.o libxtb.so.6.5.1.p/src_pbc.f90.o libxtb.so.6.5.1.p/src_pbc_tools.f90.o libxtb.so.6.5.1.p/src_peeq_module.f90.o libxtb.so.6.5.1.p/src_pocketscan.f90.o libxtb.so.6.5.1.p/src_pqn.f90.o libxtb.so.6.5.1.p/src_printmold.f90.o libxtb.so.6.5.1.p/src_printout.f90.o libxtb.so.6.5.1.p/src_prmat.f90.o libxtb.so.6.5.1.p/src_pseudodiag.f90.o libxtb.so.6.5.1.p/src_qpot.f90.o libxtb.so.6.5.1.p/src_qsort.f90.o libxtb.so.6.5.1.p/src_rdcoord2.f90.o libxtb.so.6.5.1.p/src_read_gfn_param.f90.o libxtb.so.6.5.1.p/src_readin.f90.o libxtb.so.6.5.1.p/src_readl2.f90.o libxtb.so.6.5.1.p/src_readl.f90.o libxtb.so.6.5.1.p/src_relaxation_engine.f90.o libxtb.so.6.5.1.p/src_restart.f90.o libxtb.so.6.5.1.p/src_rmrottr.f90.o libxtb.so.6.5.1.p/src_rmsd.f90.o libxtb.so.6.5.1.p/src_scan_driver.f90.o libxtb.so.6.5.1.p/src_scanparam.f90.o libxtb.so.6.5.1.p/src_scc_core.f90.o libxtb.so.6.5.1.p/src_scf_module.F90.o libxtb.so.6.5.1.p/src_screening.f90.o libxtb.so.6.5.1.p/src_set_module.f90.o libxtb.so.6.5.1.p/src_setparam.f90.o libxtb.so.6.5.1.p/src_shake_module.f90.o libxtb.so.6.5.1.p/src_shiftlp.f90.o libxtb.so.6.5.1.p/src_single.f90.o libxtb.so.6.5.1.p/src_slater.f90.o libxtb.so.6.5.1.p/src_sphereparam.f90.o libxtb.so.6.5.1.p/src_spline2.f90.o libxtb.so.6.5.1.p/src_spline3.f90.o libxtb.so.6.5.1.p/src_splitparam.f90.o libxtb.so.6.5.1.p/src_stm.f.o libxtb.so.6.5.1.p/src_surfac.f.o libxtb.so.6.5.1.p/src_thermo.f90.o libxtb.so.6.5.1.p/src_timing.f90.o libxtb.so.6.5.1.p/src_topology.f90.o libxtb.so.6.5.1.p/src_wrbas.f90.o libxtb.so.6.5.1.p/src_wrgbw.f90.o libxtb.so.6.5.1.p/src_wrmodef.f90.o libxtb.so.6.5.1.p/src_wrmo.f90.o libxtb.so.6.5.1.p/src_xhelp.f90.o libxtb.so.6.5.1.p/src_zmatpr.f90.o libxtb.so.6.5.1.p/symmetry_symmetry.f90.o libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/i686-linux-gnu/12 -L/usr/lib/gcc/i686-linux-gnu/12/../../../i386-linux-gnu -L/usr/lib/i386-linux-gnu -L/usr/lib/gcc/i686-linux-gnu/12/../../../../lib -L/usr/lib -L/lib/i386-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/i686-linux-gnu/12/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,--start-group -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/i386-linux-gnu/openblas-pthread /usr/lib/i386-linux-gnu/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/i386-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group [293/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 [294/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_info.f90.o -c ../src/prog/info.f90 [295/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 @@ -16806,15 +16849,15 @@ | ^ note: ‘ip’ was declared here [298/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/i386-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_primary.f90.o -c ../src/prog/primary.f90 -[299/299] gfortran -o xtb xtb.p/src_prog_argparser.f90.o xtb.p/src_prog_info.f90.o xtb.p/src_prog_main.F90.o xtb.p/src_prog_primary.f90.o xtb.p/src_prog_submodules.f90.o xtb.p/src_prog_thermo.f90.o xtb.p/src_prog_topology.f90.o -L/usr/lib/gcc/i686-linux-gnu/12 -L/usr/lib/gcc/i686-linux-gnu/12/../../../i386-linux-gnu -L/usr/lib/i386-linux-gnu -L/usr/lib/gcc/i686-linux-gnu/12/../../../../lib -L/usr/lib -L/lib/i386-linux-gnu -L/lib/../lib -L/lib -L/usr/lib/../lib -L/usr/lib/gcc/i686-linux-gnu/12/../../.. -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wl,-rpath,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/i386-linux-gnu/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/i386-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group +[299/299] gfortran -o xtb xtb.p/src_prog_argparser.f90.o xtb.p/src_prog_info.f90.o xtb.p/src_prog_main.F90.o xtb.p/src_prog_primary.f90.o xtb.p/src_prog_submodules.f90.o xtb.p/src_prog_thermo.f90.o xtb.p/src_prog_topology.f90.o -L/usr/lib/gcc/i686-linux-gnu/12 -L/usr/lib/gcc/i686-linux-gnu/12/../../../i386-linux-gnu -L/usr/lib/i386-linux-gnu -L/usr/lib/gcc/i686-linux-gnu/12/../../../../lib -L/usr/lib -L/lib/i386-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/i686-linux-gnu/12/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wl,-rpath,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/i386-linux-gnu/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/i386-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group cd man && a2x --doctype manpage --format manpage xtb.1.adoc make[1]: Leaving directory '/build/xtb-6.5.1' dh_auto_test -O--buildsystem=meson - cd obj-i686-linux-gnu && LC_ALL=C.UTF-8 MESON_TESTTHREADS=16 meson test + cd obj-i686-linux-gnu && LC_ALL=C.UTF-8 MESON_TESTTHREADS=7 meson test ninja: no work to do. ninja: Entering directory `/build/xtb-6.5.1/obj-i686-linux-gnu' ninja: no work to do. -1/1 C API OK 3.05s +1/1 C API OK 1.79s Ok: 1 Expected Fail: 0 @@ -16866,11 +16909,11 @@ 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 'xtb' in '../xtb_6.5.1-3_i386.deb'. dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.5.1-3_i386.deb'. +dpkg-deb: building package 'libxtb6' in '../libxtb6_6.5.1-3_i386.deb'. dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.5.1-3_i386.deb'. +dpkg-deb: building package 'xtb' in '../xtb_6.5.1-3_i386.deb'. dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.5.1-3_i386.deb'. -dpkg-deb: building package 'libxtb6' in '../libxtb6_6.5.1-3_i386.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.5.1-3_i386.buildinfo dpkg-genchanges --build=binary -O../xtb_6.5.1-3_i386.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -16878,12 +16921,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/11393/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/11393/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/5977 and its subdirectories -I: Current time: Mon Jun 3 15:14:46 -12 2024 -I: pbuilder-time-stamp: 1717470886 +I: removing directory /srv/workspace/pbuilder/11393 and its subdirectories +I: Current time: Wed May 3 10:54:02 +14 2023 +I: pbuilder-time-stamp: 1683060842