Diff of the two buildlogs: -- --- b1/build.log 2023-10-23 07:38:53.248619423 +0000 +++ b2/build.log 2023-10-23 07:43:17.673190301 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Nov 24 01:56:38 -12 2024 -I: pbuilder-time-stamp: 1732456598 +I: Current time: Mon Oct 23 21:39:03 +14 2023 +I: pbuilder-time-stamp: 1698046743 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/bookworm-reproducible-base.tgz] I: copying local configuration @@ -16,7 +16,7 @@ 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 @@ -30,135 +30,167 @@ 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/3719413/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1667254/tmp/hooks/D01_modify_environment starting +debug: Running on ionos1-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Oct 23 21:39 /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/1667254/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1667254/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=16 ' - DISTRIBUTION='bookworm' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="15" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.15(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=15 ' + DIRSTACK=() + DISTRIBUTION=bookworm + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='32d75f98ad0e4880bc55359c5491e4c7' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3719413' - PS1='# ' - PS2='> ' + INVOCATION_ID=8163f7f8c25f462a8a73c3d91f2f681c + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1667254 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.a5DqNSYy/pbuilderrc_rhns --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.a5DqNSYy/b1 --logfile b1/build.log xtb_6.5.1-3.dsc' - SUDO_GID='110' - SUDO_UID='105' - 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.a5DqNSYy/pbuilderrc_Lyl4 --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.a5DqNSYy/b2 --logfile b2/build.log xtb_6.5.1-3.dsc' + SUDO_GID=110 + SUDO_UID=105 + 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 ionos5-amd64 6.4.0-0.deb12.2-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.4.4-3~bpo12+1 (2023-08-08) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-13-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.55-1 (2023-09-29) x86_64 GNU/Linux I: ls -l /bin total 5632 - -rwxr-xr-x 1 root root 1265648 Apr 23 2023 bash - -rwxr-xr-x 3 root root 39224 Sep 18 2022 bunzip2 - -rwxr-xr-x 3 root root 39224 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 39224 Sep 18 2022 bzip2 - -rwxr-xr-x 1 root root 14568 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 44016 Sep 20 2022 cat - -rwxr-xr-x 1 root root 68656 Sep 20 2022 chgrp - -rwxr-xr-x 1 root root 64496 Sep 20 2022 chmod - -rwxr-xr-x 1 root root 72752 Sep 20 2022 chown - -rwxr-xr-x 1 root root 151152 Sep 20 2022 cp - -rwxr-xr-x 1 root root 125640 Jan 5 2023 dash - -rwxr-xr-x 1 root root 121904 Sep 20 2022 date - -rwxr-xr-x 1 root root 89240 Sep 20 2022 dd - -rwxr-xr-x 1 root root 102200 Sep 20 2022 df - -rwxr-xr-x 1 root root 151344 Sep 20 2022 dir - -rwxr-xr-x 1 root root 88656 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 43856 Sep 20 2022 echo - -rwxr-xr-x 1 root root 41 Jan 24 2023 egrep - -rwxr-xr-x 1 root root 35664 Sep 20 2022 false - -rwxr-xr-x 1 root root 41 Jan 24 2023 fgrep - -rwxr-xr-x 1 root root 85600 Mar 22 2023 findmnt - -rwsr-xr-x 1 root root 35128 Mar 22 2023 fusermount - -rwxr-xr-x 1 root root 203152 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 98136 Apr 9 2022 gzip - -rwxr-xr-x 1 root root 22680 Dec 19 2022 hostname - -rwxr-xr-x 1 root root 72824 Sep 20 2022 ln - -rwxr-xr-x 1 root root 53024 Mar 23 2023 login - -rwxr-xr-x 1 root root 151344 Sep 20 2022 ls - -rwxr-xr-x 1 root root 207168 Mar 22 2023 lsblk - -rwxr-xr-x 1 root root 97552 Sep 20 2022 mkdir - -rwxr-xr-x 1 root root 72912 Sep 20 2022 mknod - -rwxr-xr-x 1 root root 43952 Sep 20 2022 mktemp - -rwxr-xr-x 1 root root 59712 Mar 22 2023 more - -rwsr-xr-x 1 root root 59704 Mar 22 2023 mount - -rwxr-xr-x 1 root root 18744 Mar 22 2023 mountpoint - -rwxr-xr-x 1 root root 142968 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 43952 Sep 20 2022 pwd - lrwxrwxrwx 1 root root 4 Apr 23 2023 rbash -> bash - -rwxr-xr-x 1 root root 52112 Sep 20 2022 readlink - -rwxr-xr-x 1 root root 72752 Sep 20 2022 rm - -rwxr-xr-x 1 root root 56240 Sep 20 2022 rmdir - -rwxr-xr-x 1 root root 27560 Jul 28 2023 run-parts - -rwxr-xr-x 1 root root 126424 Jan 5 2023 sed - lrwxrwxrwx 1 root root 4 Jan 5 2023 sh -> dash - -rwxr-xr-x 1 root root 43888 Sep 20 2022 sleep - -rwxr-xr-x 1 root root 85008 Sep 20 2022 stty - -rwsr-xr-x 1 root root 72000 Mar 22 2023 su - -rwxr-xr-x 1 root root 39824 Sep 20 2022 sync - -rwxr-xr-x 1 root root 531984 Apr 6 2023 tar - -rwxr-xr-x 1 root root 14520 Jul 28 2023 tempfile - -rwxr-xr-x 1 root root 109616 Sep 20 2022 touch - -rwxr-xr-x 1 root root 35664 Sep 20 2022 true - -rwxr-xr-x 1 root root 14568 Mar 22 2023 ulockmgr_server - -rwsr-xr-x 1 root root 35128 Mar 22 2023 umount - -rwxr-xr-x 1 root root 43888 Sep 20 2022 uname - -rwxr-xr-x 2 root root 2346 Apr 9 2022 uncompress - -rwxr-xr-x 1 root root 151344 Sep 20 2022 vdir - -rwxr-xr-x 1 root root 72024 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/3719413/tmp/hooks/D02_print_environment finished + -rwxr-xr-x 1 root root 1265648 Apr 24 11:23 bash + -rwxr-xr-x 3 root root 39224 Sep 19 2022 bunzip2 + -rwxr-xr-x 3 root root 39224 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 39224 Sep 19 2022 bzip2 + -rwxr-xr-x 1 root root 14568 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 44016 Sep 21 2022 cat + -rwxr-xr-x 1 root root 68656 Sep 21 2022 chgrp + -rwxr-xr-x 1 root root 64496 Sep 21 2022 chmod + -rwxr-xr-x 1 root root 72752 Sep 21 2022 chown + -rwxr-xr-x 1 root root 151152 Sep 21 2022 cp + -rwxr-xr-x 1 root root 125640 Jan 6 2023 dash + -rwxr-xr-x 1 root root 121904 Sep 21 2022 date + -rwxr-xr-x 1 root root 89240 Sep 21 2022 dd + -rwxr-xr-x 1 root root 102200 Sep 21 2022 df + -rwxr-xr-x 1 root root 151344 Sep 21 2022 dir + -rwxr-xr-x 1 root root 88656 Mar 24 2023 dmesg + lrwxrwxrwx 1 root root 8 Dec 20 2022 dnsdomainname -> hostname + lrwxrwxrwx 1 root root 8 Dec 20 2022 domainname -> hostname + -rwxr-xr-x 1 root root 43856 Sep 21 2022 echo + -rwxr-xr-x 1 root root 41 Jan 25 2023 egrep + -rwxr-xr-x 1 root root 35664 Sep 21 2022 false + -rwxr-xr-x 1 root root 41 Jan 25 2023 fgrep + -rwxr-xr-x 1 root root 85600 Mar 24 2023 findmnt + -rwsr-xr-x 1 root root 35128 Mar 23 2023 fusermount + -rwxr-xr-x 1 root root 203152 Jan 25 2023 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 98136 Apr 10 2022 gzip + -rwxr-xr-x 1 root root 22680 Dec 20 2022 hostname + -rwxr-xr-x 1 root root 72824 Sep 21 2022 ln + -rwxr-xr-x 1 root root 53024 Mar 24 2023 login + -rwxr-xr-x 1 root root 151344 Sep 21 2022 ls + -rwxr-xr-x 1 root root 207168 Mar 24 2023 lsblk + -rwxr-xr-x 1 root root 97552 Sep 21 2022 mkdir + -rwxr-xr-x 1 root root 72912 Sep 21 2022 mknod + -rwxr-xr-x 1 root root 43952 Sep 21 2022 mktemp + -rwxr-xr-x 1 root root 59712 Mar 24 2023 more + -rwsr-xr-x 1 root root 59704 Mar 24 2023 mount + -rwxr-xr-x 1 root root 18744 Mar 24 2023 mountpoint + -rwxr-xr-x 1 root root 142968 Sep 21 2022 mv + lrwxrwxrwx 1 root root 8 Dec 20 2022 nisdomainname -> hostname + lrwxrwxrwx 1 root root 14 Apr 3 2023 pidof -> /sbin/killall5 + -rwxr-xr-x 1 root root 43952 Sep 21 2022 pwd + lrwxrwxrwx 1 root root 4 Apr 24 11:23 rbash -> bash + -rwxr-xr-x 1 root root 52112 Sep 21 2022 readlink + -rwxr-xr-x 1 root root 72752 Sep 21 2022 rm + -rwxr-xr-x 1 root root 56240 Sep 21 2022 rmdir + -rwxr-xr-x 1 root root 27560 Jul 29 13:46 run-parts + -rwxr-xr-x 1 root root 126424 Jan 6 2023 sed + lrwxrwxrwx 1 root root 9 Oct 23 21:39 sh -> /bin/bash + -rwxr-xr-x 1 root root 43888 Sep 21 2022 sleep + -rwxr-xr-x 1 root root 85008 Sep 21 2022 stty + -rwsr-xr-x 1 root root 72000 Mar 24 2023 su + -rwxr-xr-x 1 root root 39824 Sep 21 2022 sync + -rwxr-xr-x 1 root root 531984 Apr 7 2023 tar + -rwxr-xr-x 1 root root 14520 Jul 29 13:46 tempfile + -rwxr-xr-x 1 root root 109616 Sep 21 2022 touch + -rwxr-xr-x 1 root root 35664 Sep 21 2022 true + -rwxr-xr-x 1 root root 14568 Mar 23 2023 ulockmgr_server + -rwsr-xr-x 1 root root 35128 Mar 24 2023 umount + -rwxr-xr-x 1 root root 43888 Sep 21 2022 uname + -rwxr-xr-x 2 root root 2346 Apr 10 2022 uncompress + -rwxr-xr-x 1 root root 151344 Sep 21 2022 vdir + -rwxr-xr-x 1 root root 72024 Mar 24 2023 wdctl + lrwxrwxrwx 1 root root 8 Dec 20 2022 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/1667254/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -283,7 +315,7 @@ Get: 69 http://deb.debian.org/debian bookworm/main amd64 pkgconf-bin amd64 1.8.1-1 [29.5 kB] Get: 70 http://deb.debian.org/debian bookworm/main amd64 pkgconf amd64 1.8.1-1 [25.9 kB] Get: 71 http://deb.debian.org/debian bookworm/main amd64 pkg-config amd64 1.8.1-1 [13.7 kB] -Fetched 52.2 MB in 1s (46.1 MB/s) +Fetched 52.2 MB in 3s (17.0 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19555 files and directories currently installed.) @@ -595,7 +627,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/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/1667254/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for bookworm +I: user script /srv/workspace/pbuilder/1667254/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/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 @@ -673,16 +709,20 @@ debian/rules override_dh_auto_build make[1]: Entering directory '/build/reproducible-path/xtb-6.5.1' dh_auto_build - cd obj-x86_64-linux-gnu && LC_ALL=C.UTF-8 ninja -j16 -v + cd obj-x86_64-linux-gnu && LC_ALL=C.UTF-8 ninja -j15 -v [1/299] cc -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-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/reproducible-path/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/x86_64-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/reproducible-path/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/reproducible-path/xtb-6.5.1/obj-x86_64-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/reproducible-path/xtb-6.5.1/obj-x86_64-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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 [6/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[7/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[9/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[7/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[8/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[9/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[10/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[11/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[12/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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, @@ -698,12 +738,9 @@ 62 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[10/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[11/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[12/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[13/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 [14/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[15/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[16/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -734,33 +771,30 @@ 184 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[16/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[17/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 [18/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[19/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[20/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[21/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[22/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[23/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[24/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[19/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[20/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[21/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[23/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[24/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 [25/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[26/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[27/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[28/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[29/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[26/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[27/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[28/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[29/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 [31/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[32/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[33/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[32/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[35/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[36/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[37/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[35/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -776,6 +810,8 @@ 144 | end subroutine resizeReal | ^ note: ‘.tmp’ was declared here +[36/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[37/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 [38/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: @@ -802,17 +838,10 @@ 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] -[39/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[40/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[41/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[42/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[43/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[44/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[45/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[46/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[48/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[49/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[39/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[40/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[41/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[42/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -823,12 +852,70 @@ 263 | rnum=rnumd | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[50/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[51/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[53/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[54/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[55/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[43/299] cc -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-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/reproducible-path/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 ; + | ^ +[44/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[45/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[48/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[49/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[50/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[51/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[52/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[53/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[54/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[55/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[56/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[57/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[58/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[59/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[60/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[62/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[63/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -899,67 +986,9 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[56/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[57/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[58/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[59/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[60/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[61/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[62/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[63/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[64/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[65/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[66/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[67/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[68/299] cc -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-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/reproducible-path/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 ; - | ^ -[69/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[66/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[67/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -1025,7 +1054,15 @@ 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[70/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[68/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[69/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[70/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[71/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -1041,22 +1078,10 @@ 34 | integer i,j,k,kk,mem,it1,it2,icall | ^ note: ‘mem’ was declared here -[71/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[72/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[73/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[74/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 48 | do j=1,l - | ^ -Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] -../src/elem.f90:45:28: - - 45 | if(key1(i:i).ne.' ') L=i - | ^ -note: ‘l’ was declared here -[75/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[76/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[72/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[73/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[74/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[75/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -1117,25 +1142,20 @@ 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] -[77/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 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: +[76/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 245 | logical :: isError0 - | 1 -Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] -../src/type/environment.f90:187:18: + 48 | do j=1,l + | ^ +Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] +../src/elem.f90:45:28: - 187 | integer :: iLog - | 1 -Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] -[78/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[79/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[80/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + 45 | if(key1(i:i).ne.' ') L=i + | ^ +note: ‘l’ was declared here +[77/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[78/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[79/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) @@ -1151,10 +1171,35 @@ 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[81/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[82/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[83/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[84/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[80/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[81/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[82/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + + 236 | subroutine getLog(self, message) + | 1 +Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +../src/type/environment.f90:245:22: + + 245 | logical :: isError0 + | 1 +Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] +../src/type/environment.f90:187:18: + + 187 | integer :: iLog + | 1 +Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] +[83/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -1195,7 +1240,19 @@ 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[85/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[84/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[85/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + | 1 +Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] +../src/fragment.f90:75:24: + + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[86/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) @@ -1256,14 +1313,7 @@ 347 | C = B * B | ^ note: ‘c’ was declared here -[86/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[87/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[88/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[87/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -1279,28 +1329,8 @@ 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1 Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] -[89/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[90/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[91/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[92/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[93/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[94/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[95/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[88/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[89/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -1316,19 +1346,36 @@ 86 | integer :: i,ii,j,k,l,m,mm | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[96/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[97/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[90/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[91/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[92/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[93/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 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: + 21 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +[94/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[95/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[97/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 61 | character(len=1) :: tra, trb + 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] +[98/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 variable ‘trb’ declared at (1) [-Wunused-variable] -[98/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +[99/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -1434,19 +1481,7 @@ 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ note: ‘x_wert’ was declared here -[99/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[100/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) - | 1 -Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] -../src/fragment.f90:75:24: - - 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[101/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[100/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -1462,47 +1497,7 @@ 239 | character(len=100) :: errorString | 1 Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[102/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[103/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[104/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 33 | end function ifind - | ^ -Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/ifind.f90:22:16: - - 22 | integer i,mem - | ^ -note: ‘mem’ was declared here -[105/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[106/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[107/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[101/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -1558,7 +1553,112 @@ 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[108/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[102/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[103/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[104/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + + 33 | end function ifind + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/ifind.f90:22:16: + + 22 | integer i,mem + | ^ +note: ‘mem’ was declared here +[105/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[106/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[107/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[108/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[109/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[110/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[111/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[112/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[113/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[114/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: 690 | integer :: nElem, iZp, iSh, lAng, iKind @@ -1574,10 +1674,7 @@ 368 | subroutine writeInfo(self, unit, num) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[109/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[110/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[111/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[112/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[115/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -2243,96 +2340,9 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[113/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[114/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[115/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[116/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[118/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 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: - - 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: - - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[120/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[121/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[122/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[116/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[117/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[118/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) @@ -2383,114 +2393,8 @@ 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^ note: ‘highest’ was declared here -[123/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[124/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 233 | 200 continue - | 1 -Warning: Label 200 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:223:12: - - 223 | 110 ij=ij+1 - | 1 -Warning: Label 110 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:213:20: - - 213 | 90 jl=jl+l - | 1 -Warning: Label 90 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:200:20: - - 200 | 70 jl=jl+l - | 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: - - 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: - - 100 | 22 continue - | 1 -Warning: Label 22 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:98:11: - - 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: - - 83 | 20 d(i,i)=a1 - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:81:14: - - 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: - - 37 | integer :: auxi - | 1 -Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[125/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[126/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[127/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[119/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[120/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -2606,104 +2510,7 @@ 1462 | pure subroutine ddmkxi(self, s, xi) | ^ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[128/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:47:17: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:44:15: - - 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: - - 45 | real(wp) :: cc,r0ax,t13,t14,t16 - | 1 -Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[129/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm - | 2 -...... - 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/onetri.f90:58:60: - - 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm - | 2 -...... - 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -[130/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 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: - - 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: - - 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:73:32: - - 73 | if ( j.ne.k ) a(j,k) = a(j,k)/biga - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:77:15: - - 77 | a(k,k) = 1.0/biga - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:90:21: - - 90 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:98:21: - - 98 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[131/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[132/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 60 | end function ncore - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/pqn.f90:37:37: - - 37 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[133/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[134/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[121/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -2719,202 +2526,111 @@ 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] -[135/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:27: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:27: - - 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: +[122/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:33: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:36: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:24: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:33: - - 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: +Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] +../src/type/wignerseitzcell.f90:122:37: - 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: + 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: - 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: + 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: - 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: + 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs + | ^ +note: ‘nws’ declared here +[123/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:33: + 21 | integer k, l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lindh.f90:21:15: - 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: + 21 | integer k, l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:51: - 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: + 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: - 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: + 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: - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[136/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[137/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[138/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 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: - 84 | character(len=5) :: adum + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 -Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] -[139/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:43: - 103 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:43:36: + 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: - 43 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:28:28: + 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: - 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: + 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: - 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: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +[124/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[125/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 349 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) - | ^ -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[140/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 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: - 171 | integer i, j + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[141/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:44:15: - 407 | integer :: i,j,k + 44 | integer :: m,k,AA,B,X,ati,atj | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:17: - - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:19: - - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[142/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 710 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:636:17: - - 636 | integer :: iZp, iSh, jSh - | 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] -[143/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:33:26: - 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: + 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: - 157 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -[144/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 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: - 51 | integer :: i, j, ii - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[145/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + 45 | real(wp) :: cc,r0ax,t13,t14,t16 + | 1 +Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] +[126/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -3165,123 +2881,311 @@ 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[146/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[127/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[128/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[129/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 42 | integer i,j + 233 | 200 continue + | 1 +Warning: Label 200 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:223:12: + + 223 | 110 ij=ij+1 + | 1 +Warning: Label 110 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:213:20: + + 213 | 90 jl=jl+l + | 1 +Warning: Label 90 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:200:20: + + 200 | 70 jl=jl+l + | 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: + + 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: + + 100 | 22 continue + | 1 +Warning: Label 22 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:98:11: + + 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: + + 83 | 20 d(i,i)=a1 + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:81:14: + + 81 | 10 d(j,i)=a0-accr*i+accr*i*j | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/broyden.f90:62:18: +Warning: Label 10 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:37:18: - 62 | real(wp) tmp(n) + 37 | integer :: auxi | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[147/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] +[130/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[148/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[149/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[131/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[132/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 121 | 61 continue - | 1 -Warning: Label 61 at (1) defined but not used [-Wunused-label] -[150/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 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: - 21 | use xtb_mctc_blas - | 2 + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 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 + 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) -../src/mctc/linalg.f90:306:34: +[133/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 306 | real(dp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/mctc/linalg.f90:271:34: + 60 | end function ncore + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/pqn.f90:37:37: - 271 | real(sp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -[151/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 37 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[134/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 74 | integer i,e,ty - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[152/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 84 | character(len=5) :: adum + | 1 +Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] +[135/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[136/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) - | 1 + 47 | a(i,j) = temp + | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/pseudodiag.f90:92:36: +../src/matinv.f90:55:21: - 92 | betaarr(i_occ,i_virt) = -sign(sqrt(1.d0-alphaarr(i_occ,i_virt)*alphaarr(i_occ,i_virt)),c) - | 1 + 55 | a(i,j) = temp + | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/pseudodiag.f90:50:14: +../src/matinv.f90:63:32: - 50 | real*8:: b - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:48:20: + 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: - 48 | integer :: bound - | 1 -Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:44:36: + 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: - 44 | integer:: blocksize, batch, dest, nproc + 77 | a(k,k) = 1.0/biga + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:90:21: + + 90 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:98:21: + + 98 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[137/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + + 710 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:636:17: + + 636 | integer :: iZp, iSh, jSh + | 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] +[138/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 ‘dest’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:57:46: +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:43:36: - 57 | integer, allocatable, save :: indizes(:,:) - | 1 -Warning: Unused variable ‘indizes’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:41:15: + 43 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:28:28: - 41 | integer:: j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:43:42: + 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: - 43 | integer:: aux_occ,aux_virt, loop_count - | 1 -Warning: Unused variable ‘loop_count’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:42:15: + 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: - 42 | integer:: m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[153/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 349 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) + | ^ +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[139/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 1436 | integer u,v,w,uvwt,rstt,uvwth - | 1 -Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] -../src/intpack.f90:1005:34: + 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: - 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: + 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: - 38 | real(wp) :: e(3),d(3),olap3,efact,val + 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: + + 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: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:36: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:24: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/intpack.f90:38:36: +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:33: - 38 | real(wp) :: e(3),d(3),olap3,efact,val + 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: + + 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: + + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1 -Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[154/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:27: + + 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: + + 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: + + 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: + + 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: + + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +[140/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + + 51 | integer :: i, j, ii + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +[141/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[142/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[143/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[144/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:17: + + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:19: + + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[145/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -3317,7 +3221,8 @@ 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[155/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[146/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[147/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) @@ -3353,33 +3258,75 @@ 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ note: ‘xsave’ was declared here -[156/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[148/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 57 | real(dp), dimension(4,4) :: S, dS - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:40: + 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: - 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: + 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: - 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: + 50 | real*8:: b + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:48:20: - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:310:30: + 48 | integer :: bound + | 1 +Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:44:36: - 310 | INTEGER :: i,its,j,jj,k,l,nm - | ^ -Warning: ‘nm’ may be used uninitialized [-Wmaybe-uninitialized] -[157/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + 44 | integer:: blocksize, batch, dest, nproc + | 1 +Warning: Unused variable ‘dest’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:57:46: + + 57 | integer, allocatable, save :: indizes(:,:) + | 1 +Warning: Unused variable ‘indizes’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:41:15: + + 41 | integer:: j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:43:42: + + 43 | integer:: aux_occ,aux_virt, loop_count + | 1 +Warning: Unused variable ‘loop_count’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:42:15: + + 42 | integer:: m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +[149/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[150/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + + 1436 | integer u,v,w,uvwt,rstt,uvwth + | 1 +Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] +../src/intpack.f90:1005:34: + + 1005 | pure subroutine opad1(l,m,n,ga,v,d) + | 1 +Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] +../src/intpack.f90:38:24: + + 38 | real(wp) :: e(3),d(3),olap3,efact,val + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/intpack.f90:38:36: + + 38 | real(wp) :: e(3),d(3),olap3,efact,val + | 1 +Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] +[151/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: 173 | subroutine write_restart_gff(env,fname,nat,version,topo) @@ -3405,7 +3352,84 @@ 46 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[158/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[152/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[153/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[154/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[155/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[156/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +../src/ls_rmsd.f90:310:30: + + 310 | INTEGER :: i,its,j,jj,k,l,nm + | ^ +Warning: ‘nm’ may be used uninitialized [-Wmaybe-uninitialized] +[157/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[158/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[159/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) @@ -3471,15 +3495,7 @@ 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] -[159/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[160/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[161/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[162/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[160/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) @@ -3505,6 +3521,93 @@ 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] +[161/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:528:34: + + 528 | real(wp) function hnorm(ddCosmo, n, x) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:509:32: + + 509 | pure subroutine ldm1x(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:466:30: + + 466 | integer :: iat, ig, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:459:28: + + 459 | subroutine lstarx(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:425:26: + + 425 | integer :: iat, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:418:24: + + 418 | subroutine lx(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:89:31: + + 89 | integer :: it, nmat, istatus, lenb + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:241:35: + + 241 | call makeb(n, nmat, ndiis, e, b) + | ^ +Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: + + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[1].ubound’ was declared here +../src/solv/ddcosmo/solver.f90:93:63: Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:75: + + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:208:39: + + 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) + | ^ +Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:75: + + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘bmat.dim[0].ubound’ was declared here +[162/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + + 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: + + 306 | real(dp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/mctc/linalg.f90:271:34: + + 271 | real(sp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] [163/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: @@ -3566,19 +3669,252 @@ 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[164/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[164/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 64 | character*80 atmp1,atmp2,atmp + 74 | real(wp) :: dum5 + | 1 +Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] +../src/printout.f90:72:15: + + 72 | integer :: i,l,err + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/printout.f90:59:32: + + 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/rmsd.f90:68:17: +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/printout.f90:59:51: - 68 | integer n,idum + 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] +[165/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[166/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[167/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:45: + + 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: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:35: + + 536 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:17: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[166/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +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 dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:491:36: + + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:15: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:44: + + 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: + + 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 ‘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: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:25: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:27: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[168/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/cube.f90:62:18: + + 62 | real*8 thr,thr3,intcut,intcut2 + | 1 +Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:55: + + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/cube.f90:63:30: + + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:53: + + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] +[169/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: 130 | IF(M)10,10,80 @@ -3734,39 +4070,7 @@ 525 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] -[167/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[168/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 74 | real(wp) :: dum5 - | 1 -Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] -../src/printout.f90:72:15: - - 72 | integer :: i,l,err - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/printout.f90:59:32: - - 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] -[169/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[170/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -3867,312 +4171,62 @@ 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[170/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 653 | integer i,m,mp1 - | 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: - - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:328:21: - - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:60:36: - - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:60:53: - - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:385:36: - - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:385:53: - - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:53:65: - - 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: - - 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: - - 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: - - 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[171/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:528:34: - - 528 | real(wp) function hnorm(ddCosmo, n, x) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:509:32: +[171/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 509 | pure subroutine ldm1x(ddCosmo, n, x, y) + 64 | character*80 atmp1,atmp2,atmp | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:466:30: - - 466 | integer :: iat, ig, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:459:28: - - 459 | subroutine lstarx(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:425:26: - - 425 | integer :: iat, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:418:24: - - 418 | subroutine lx(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:89:31: - - 89 | integer :: it, nmat, istatus, lenb - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:241:35: - - 241 | call makeb(n, nmat, ndiis, e, b) - | ^ -Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[1].ubound’ was declared here -../src/solv/ddcosmo/solver.f90:93:63: Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:75: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:208:39: - - 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) - | ^ -Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:75: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘bmat.dim[0].ubound’ was declared here -[172/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:45: - - 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: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:35: - - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:17: +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/rmsd.f90:68:17: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu + 68 | integer n,idum | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:35: +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +[172/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[173/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:42: + 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: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:53: + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +[174/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 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: + 151 | integer ( kind = 4 ) info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +[175/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 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: + 325 | subroutine readlog(fname,nat,at,xyz,nstruc) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/readin.f90:336:26: - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + 336 | real(wp) :: floats(3),f | 1 -Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:491:36: - - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:15: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:44: - - 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: - - 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 ‘s’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:433:20: +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/readin.f90:338:18: - 433 | integer :: i,j,k,l - | 1 + 338 | integer :: j,k,cs,cf,ncheck + | 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: +../src/readin.f90:338:31: - 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) + 338 | integer :: j,k,cs,cf,ncheck | 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: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:25: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:27: +Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] +../src/readin.f90:280:21: - 124 | integer :: ierr,i,j,k,l - | 1 + 280 | integer :: i,j,k,l,err + | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[173/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[176/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -4208,241 +4262,116 @@ 53 | integer :: iat,jat,i,j,jmin | ^ note: ‘jmin’ was declared here -[174/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[175/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[177/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[178/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 121 | subroutine setup_constrain_pot(n,at,xyz) - | 1 + 94 | subroutine cmafrag(nat,at,xyz,r1,r2) + | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[176/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[177/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 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: +../src/splitparam.f90:67:18: - 62 | real*8 thr,thr3,intcut,intcut2 + 67 | real(wp) :: r,f,rco | 1 -Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:55: - - 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/cube.f90:63:30: - - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:53: - - 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod - | 1 -Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] -[178/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/wrmo.f90:18:40: - - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] -[179/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +../src/splitparam.f90:66:20: - 338 | integer :: j,k,cs,cf,ncheck - | 1 + 66 | integer :: i,j,k + | 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] -[180/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[179/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) | 1 Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] -[181/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[180/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:32: + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:14: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:35:37: + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:16: - 35 | integer,allocatable :: ictdum(:,:) - | 1 -Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] -[182/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[183/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:18: - 29 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[184/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:40:19: - 87 | logical :: opened - | 1 -Warning: Unused variable ‘opened’ declared at (1) [-Wunused-variable] -[185/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 40 | integer :: elem,valao + | 1 +Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:16: - 702 | integer :: i,iat + 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/type/molecule.f90:652:23: - - 652 | integer :: iat,info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:650:61: - - 650 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:650:52: - - 650 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:204:27: +../src/xtb/basisset.f90:42:34: - 204 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:202:32: + 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: - 202 | integer, allocatable :: id(:) - | 1 -Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:204:32: + 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: - 204 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:204:22: + 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: - 204 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:203:54: + 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: - 203 | character(len=symbolLength), allocatable :: sTmp(:) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:610:0: + 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: - 610 | pure function molecular_mass(self) result(molmass) - | -Warning: ‘molecular_mass’ defined but not used [-Wunused-function] -../src/type/molecule.f90:530:63: + 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: - 530 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/molecule.f90:535:37: + 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: - 535 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[186/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[187/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 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: - 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 | 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: - 67 | real(wp) :: r,f,rco - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/splitparam.f90:66:20: + 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: - 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + 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] +[181/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) @@ -4558,106 +4487,132 @@ 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[189/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[182/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 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] -[190/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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.f90:82:55: + 653 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:653:21: - 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[191/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 653 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:328:17: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:14: + 328 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:328:21: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:16: + 328 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:60:36: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:18: + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:60:53: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:40:19: + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:385:36: - 40 | integer :: elem,valao - | 1 -Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:16: + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:385:53: - 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: + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:53:65: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 + | ^ +Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] +[183/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 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: + 254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, & + | 1 +Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] +../src/thermo.f90:304:43: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘qi’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:44: + 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot + | 1 +Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:26: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:58: + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] +../src/thermo.f90:80:36: - 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: + 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: - 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: + 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: - 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: + 120 | real(wp) :: wofrot,RT + | 1 +Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:37: - 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] -[192/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[193/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + 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] +[184/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/wrmo.f90:18:40: + + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] +[185/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[186/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[187/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -4668,41 +4623,40 @@ 66 | subroutine read_pcem(iunit,env,pcem,jData) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[194/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[188/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:43:40: + 29 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[189/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 43 | character(len=:), allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:50:7: + 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: - 50 | if (error /= 0) then - | ^ -Warning: ‘error’ is used uninitialized [-Wuninitialized] -../src/io/reader/genformat.f90:45:19: + 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: - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | ^ -note: ‘error’ declared here -[195/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[196/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[197/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 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: - 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: + 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: - 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[198/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +[190/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[191/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) @@ -4748,454 +4702,272 @@ 126 | integer :: ii, nn, mm, cc, stat, unit | ^ note: ‘unit’ declared here -[199/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[192/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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.f90:82:55: - 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: + 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +[193/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 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: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:16: - 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:115:28: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:28: - 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:21:27: - - 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -[200/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[201/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[202/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:35:26: - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: + 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: - 157 | h = normalModes - | ^ -Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:34: - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -[203/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[204/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 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: - 1609 | integer i,j,no,nc - | 1 -Warning: Unused variable ‘nc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1462:56: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:20: - 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: + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:24: - 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: + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:28: - 1349 | real(wp) :: tsqrt2pi,bohr + 31 | real*8 brad,r,xxx,yyy,zzz,avv | 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: +Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] +[194/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 1342 | integer :: m,i,j,k,l,ii,jj,kk + 655 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz | 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: +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:655:35: - 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: + 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: - 1347 | real(wp) :: r2,r0 - | 1 + 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/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: +../src/sphereparam.f90:606:24: - 1298 | integer n,ii,k,j,m,i,sc1 + 606 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1147:47: +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:606:38: - 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: + 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: - 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: + 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: - 1147 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 + 478 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& | 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: +../src/sphereparam.f90:444:40: - 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 + 444 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& | 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: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:410:37: - 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 + 410 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& | 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: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:374:38: - 1128 | integer ati,atj - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:1122:39: + 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: - 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: + 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: - 1065 | subroutine gfnff_hbset0(n,at,xyz,sqrab,topo,nhb1,nhb2,nxb,hbthr1,hbthr2) + 154 | subroutine getsphererad(n,at,xyz) | 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: +../src/sphereparam.f90:160:21: - 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: + 160 | real(wp) :: dum(3),rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:22: - 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: + 161 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:16: - 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: + 161 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:18: - 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: + 161 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:20: - 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: + 161 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +[195/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 770 | subroutine bond_hbset(n,at,xyz,sqrab,bond_hbn,bond_hbl,topo,hbthr1,hbthr2) + 897 | pure subroutine cma(nat,at,xyz,sum3) | 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: +../src/intmodes.f90:275:18: - 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: + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:275:33: - 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: + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:264:33: - 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: + 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: - 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: + 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: - 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: + 276 | real(wp) :: r,sum3(3),one + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:106:21: - 442 | integer n,i,k,l,c(10,20,n),s(20,n),rings,rings1 + 106 | subroutine bzmat(n,at,xyzin,bmat) | 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: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:117:23: - 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: + 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: - 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 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: +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:26: - 56 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini2.f90:56:79: - - 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: +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:37:28: - 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: + 37 | integer k,j,kl,l,lend,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:36:16: - 53 | logical etacoord,da,strange_iat,metal_iat - | 1 -Warning: Unused variable ‘strange_iat’ declared at (1) [-Wunused-variable] -[205/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[206/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[207/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 | real(wp) norm + | 1 +Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] +[196/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) - | 1 -Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] -[208/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[209/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 702 | integer :: i,iat + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:652:23: - 32 | integer :: ii,jj,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[210/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 652 | integer :: iat,info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:650:61: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:16: + 650 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:650:52: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:28: + 650 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:204:27: - 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: + 204 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:202:32: - 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: + 202 | integer, allocatable :: id(:) + | 1 +Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:204:32: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:34: + 204 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:204:22: - 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: + 204 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:203:54: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:20: + 203 | character(len=symbolLength), allocatable :: sTmp(:) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:610:0: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:24: + 610 | pure function molecular_mass(self) result(molmass) + | +Warning: ‘molecular_mass’ defined but not used [-Wunused-function] +../src/type/molecule.f90:530:63: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:28: + 530 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/molecule.f90:535:37: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] -[211/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + 535 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[197/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/) @@ -5596,294 +5368,34 @@ 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[212/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[198/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 63 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] -[213/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 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] +[199/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 186 | real(wp) :: alpha, zeff, kExp, cutoff2 + 45 | integer :: error, ndim, ii, jj, jbatch, iline | 1 -Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[214/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 ‘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: - - 359 | integer :: m,i,j,k - | 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] -[215/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[216/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[218/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[219/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[220/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:43:40: - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + 43 | character(len=:), allocatable :: line | 1 -Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:30:21: +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:50:7: - 30 | real(wp) :: norm,w - | 1 -Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:18:37: + 50 | if (error /= 0) then + | ^ +Warning: ‘error’ is used uninitialized [-Wuninitialized] +../src/io/reader/genformat.f90:45:19: - 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] -[221/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | ^ +note: ‘error’ declared here +[200/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -6264,769 +5776,601 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[222/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[201/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[202/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[203/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[204/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/constr.f90:495:47: + 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: - 495 | & sinphi,cosphi,onenner,thab,thbc,& + 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) | 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: +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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] -../src/constr.f90:777:27: + 431 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:410:18: - 777 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/constr.f90:777:32: + 410 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:390:18: - 777 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -[223/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 390 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:373:18: - 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:1041:38: + 373 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:358:18: - 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:969:34: + 358 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:16: - 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:969:38: + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:18: - 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:770:42: + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:16: - 770 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:700:53: + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:18: - 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:700:42: + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:16: - 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:587:46: + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:18: - 587 | real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:481:34: + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +[206/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:481:38: + 157 | h = normalModes + | ^ +Warning: ‘h.offset’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:397:34: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:397:38: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:346:22: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 346 | real(wp) :: expterm - | 1 -Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:292:34: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 2215 | 777 Do kAtom = 1, nAtoms - | 1 -Warning: Label 777 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2650:3: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 2650 | 444 Continue - | 1 -Warning: Label 444 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2502:3: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 2502 | 20 Continue - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2279:3: + 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[208/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 2279 | 10 Continue - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2282:2: + 1609 | integer i,j,no,nc + | 1 +Warning: Unused variable ‘nc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1462:56: - 2282 | 5 Continue - | 1 -Warning: Label 5 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:1817:17: + 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: - 1817 | real(wp) :: es,expterm,erfterm - | 1 -Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1790:45: + 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: - 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: + 1349 | real(wp) :: tsqrt2pi,bohr + | 1 +Warning: Unused variable ‘bohr’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1342:30: - 1818 | real(wp) :: htmp,rxr(3,3) - | 1 -Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1812:22: + 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: - 1812 | integer :: i,j,k,l + 1342 | integer :: m,i,j,k,l,ii,jj,kk | 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: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1342:33: - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:24: + 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: - 1819 | real(wp) :: rcovij,rr + 1342 | integer :: m,i,j,k,l,ii,jj,kk | 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: +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1343:20: - 979 | real(wp) :: alpha + 1343 | integer :: ij,lj | 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: +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1326:33: - 472 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:264:20: + 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: - 264 | real(wp) :: alpha + 1347 | real(wp) :: r2,r0 | 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: +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1346:27: - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + 1346 | real(wp) :: gammij,sief1,sief2 | 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: +Warning: Unused variable ‘sief1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1346:33: - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:24: + 1346 | real(wp) :: gammij,sief1,sief2 + | 1 +Warning: Unused variable ‘sief2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1298:24: - 2135 | integer kxyz, lxyz + 1298 | integer n,ii,k,j,m,i,sc1 | 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:723:42: +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1147:47: - 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:693:27: + 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: - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:32: + 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: - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:63: + 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: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:54: + 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: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:58: + 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: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:47: + 1152 | real*8 w(n),av,sd + | 1 +Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1145:47: - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 | 1 -Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:17: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:24: +Warning: Unused variable ‘i10’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1145:37: - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:40: + 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: - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + 1145 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 | 1 -Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:34: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:17: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:36: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:41: +Warning: Unused variable ‘i8’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1145:43: - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:22: + 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: - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:25: + 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: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:37: + 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: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1146 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:21: +Warning: Unused variable ‘n7’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1146:40: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:33: + 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: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:50: + 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: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:41: + 1152 | real*8 w(n),av,sd + | 1 +Warning: Unused variable ‘sd’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1128:17: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:45: + 1128 | integer ati,atj + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1128:21: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:484:29: + 1128 | integer ati,atj + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:1122:39: - 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & - | 1 -Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:393:38: + 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: - 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:72:36: + 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: - 72 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:884:0: + 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: - 884 | elemental function pair_scale(iat, jat) result(scale) - | -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[228/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 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: - 1494 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1492:18: + 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: - 1492 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1493:19: + 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: - 1493 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1495:19: + 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: - 1495 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1448:40: + 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: - 1448 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 + 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/constrain_param.f90:1460:19: +../src/gfnff/gfnff_ini2.f90:770:73: - 1460 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1463:16: + 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: - 1463 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1448:46: + 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: - 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: + 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: - 1463 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1461:19: + 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: - 1461 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1462:24: + 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: - 1462 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1462:30: + 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: - 1462 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1448:50: + 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: - 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: + 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: - 1351 | integer :: nlist + 58 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1333:51: +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:53:25: - 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: + 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: - 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: + 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: - 1302 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1306:16: + 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: - 1306 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1286:44: + 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: - 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: + 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: - 1306 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1303:19: + 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: - 1303 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1304:20: + 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 ‘ni’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini2.f90:56:79: - 1304 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1286:48: + 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: - 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: + 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: - 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: + 53 | logical etacoord,da,strange_iat,metal_iat + | 1 +Warning: Unused variable ‘strange_iat’ declared at (1) [-Wunused-variable] +[209/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 1255 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1259:16: + 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) + | 1 +Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] +[211/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[212/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 1259 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1239:47: + 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: - 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: + 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: - 1259 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1256:19: + 30 | real(wp) :: norm,w + | 1 +Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:18:37: - 1256 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1257:20: + 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] +[214/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[215/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[216/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 1257 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1239:51: + 32 | integer :: ii,jj,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[217/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 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: + 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: - 1168 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1170:34: + 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: - 1170 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1154:48: + 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: - 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: + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:495:47: - 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: + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:500:52: - 1089 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1076:45: + 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:653:15: - 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: + 653 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/constr.f90:653:19: - 1090 | logical :: ldum + 653 | & rab,rbc,thab,thbc,valijk,& | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1076:49: +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:654:31: - 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: + 654 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:26: - 952 | real(wp) :: ddum,darray(3) + 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 ‘darray’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:938:44: +Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:23: - 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: + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] +../src/constr.f90:777:27: - 953 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:849:19: + 777 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:777:32: - 849 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:404:20: + 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 404 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:289:19: + 137 | integer :: iat, neigh + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +[219/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 289 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:284:16: + 63 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/main/json.f90:63:26: - 284 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:287:20: + 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 287 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:268:47: + 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 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: + 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: - 121 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:116:15: + 361 | real(wp) :: dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:17: - 116 | integer :: i - | 1 + 359 | integer :: m,i,j,k + | 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: +../src/type/anc.f90:359:19: - 119 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:112:38: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:21: - 112 | character(len=:),allocatable :: key - | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:114:42: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:15: - 114 | character(len=:),allocatable :: newname - | 1 -Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:113:38: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:225:30: - 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + 225 | subroutine generate_anc_packed(self,xyz,hess,pr) + | ^ +Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] +[222/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -7197,83 +6541,7 @@ 238 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[230/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -../src/pocketscan.f90:150:33: - - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.offset’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: - - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: - - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: - - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: - - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: - - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: - - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: - - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: - - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: - - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -[231/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[223/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -7584,7 +6852,7 @@ 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[232/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[224/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -7782,170 +7050,959 @@ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1945:19: - 1945 | logical :: ldum + 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] +[225/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[226/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[227/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[228/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:1041:38: + + 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:969:34: + + 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:969:38: + + 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:770:42: + + 770 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:700:53: + + 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:700:42: + + 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:587:46: + + 587 | real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:481:34: + + 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:481:38: + + 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:397:34: + + 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:397:38: + + 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:346:22: + + 346 | real(wp) :: expterm + | 1 +Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:292:34: + + 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +[229/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:723:42: + + 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:693:27: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:32: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:63: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:54: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:58: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:47: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:17: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:24: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:40: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:34: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:17: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:36: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:41: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:22: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:25: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:37: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:21: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:33: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:50: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:41: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:45: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:484:29: + + 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & + | 1 +Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:393:38: + + 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:72:36: + + 72 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:884:0: + + 884 | elemental function pair_scale(iat, jat) result(scale) + | +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[230/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[231/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[232/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1869:18: +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1259:16: - 1869 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1835:18: + 1259 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1239:47: - 1835 | integer :: err + 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 ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1838:19: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1256:19: - 1838 | logical :: ldum + 1256 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1807:18: +../src/constrain_param.f90:1257:20: - 1807 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1808:19: + 1257 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1239:51: - 1808 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1810:19: + 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: - 1810 | logical :: ldum + 1168 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1754:18: +../src/constrain_param.f90:1170:34: - 1754 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1655:18: + 1170 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1154:48: - 1655 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1600:18: + 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: - 1600 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1603:19: + 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: - 1603 | logical :: ldum + 1089 | real(wp) :: ddum | 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: +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1076:45: - 1370 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1373:19: + 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: - 1373 | logical :: ldum + 1090 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1319:18: +../src/constrain_param.f90:1076:49: - 1319 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1250:19: + 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: - 1250 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1248:18: + 952 | real(wp) :: ddum,darray(3) + | 1 +Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:938:44: - 1248 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1107:19: + 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: - 1107 | real(wp) :: ddum + 953 | logical :: ldum | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1105:18: +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:849:19: - 1105 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1106:19: + 849 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:404:20: - 1106 | integer :: idum + 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 ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1084:18: +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:284:16: - 1084 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1064:18: + 284 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:287:20: - 1064 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1046:18: + 287 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:268:47: - 1046 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:731:19: + 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: - 731 | logical :: exist + 121 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/set_module.f90:724:15: +../src/constrain_param.f90:116:15: - 724 | integer :: i + 116 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:726:16: +../src/constrain_param.f90:118:16: - 726 | integer :: ic + 118 | integer :: ic | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/set_module.f90:727:16: +../src/constrain_param.f90:119:16: - 727 | integer :: ie + 119 | integer :: ie | 1 Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/set_module.f90:720:38: +../src/constrain_param.f90:112:38: - 720 | character(len=:),allocatable :: key + 112 | character(len=:),allocatable :: key | 1 Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/set_module.f90:721:38: +../src/constrain_param.f90:114:42: - 721 | character(len=:),allocatable :: val + 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] -../src/set_module.f90:688:19: +[233/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 688 | logical :: exist + 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 ‘exist’ declared at (1) [-Wunused-variable] -../src/set_module.f90:570:15: +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:24: - 570 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:460:15: + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:18: - 460 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:435:15: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:22: - 435 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[233/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + 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] +[234/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -8641,607 +8698,104 @@ 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[234/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[235/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) - | 1 + 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) + | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[235/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[236/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[237/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[239/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1087:17: - - 1087 | real(wp) :: cf ! convergence factor - | 1 -Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1068:41: - - 1068 | real(wp),allocatable :: dAmatdL(:,:,:) - | 1 -Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:36: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1078:27: - - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1070:41: - - 1070 | real(wp),allocatable :: dXvecdL(:,:,:) - | 1 -Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:35: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:20: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:20: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:27: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:20: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:22: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:16: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:26: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:29: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1089:36: - - 1089 | integer :: rep_cn(3) - | 1 -Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:23: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:27: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:46: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1085:20: - - 1085 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:18: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:36: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:27: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:20: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:20: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:27: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:20: - - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:22: - - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:16: +../src/pocketscan.f90:243:16: - 733 | real(wp) :: r,rij(3),r2 + 243 | integer i,j,k | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:26: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:23: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:27: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:46: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:742:20: - - 742 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:383:27: - - 383 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:20: - - 381 | integer :: i,j,k,l - | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:22: - - 381 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:17: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:20: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:23: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:277:19: - - 277 | real(wp) :: t(3),dtmp,stmp(3) - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:17: +../src/pocketscan.f90:234:30: - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:20: + 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: - 245 | integer :: dx,dy,dz,itr + 32 | character*2 dummy | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:23: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:247:19: - - 247 | real(wp) :: t(3) - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:184:22: - - 184 | real(wp) :: gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:17: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:22: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:27: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:32: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:96:44: - - 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:34: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:39: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:44: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:49: - - 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:28:22: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout | 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: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:150:33: - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:53: + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.offset’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1785:53: + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: - 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1545:60: + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: - 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: + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: - 871 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:859:42: + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: - 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: + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: - 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: + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: - 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: + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: - 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: + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: - 826 | real(wp) :: qmod,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:740:19: + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +[236/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 740 | real(wp) :: qmod,iz + 181 | logical :: exist | 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: +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[237/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) + 145 | logical :: exitRun | 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: +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[238/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[239/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[243/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 -[244/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + 198 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[240/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[241/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[242/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) @@ -9267,13 +8821,7 @@ 48 | type(tb_pcem) :: pcem | 1 Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[245/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[246/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[243/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) @@ -10969,33 +10517,7 @@ 3224 | pure elemental function create_dexpCN(k,r,r0) result(count) | Warning: ‘create_dexpcn’ defined but not used [-Wunused-function] -[247/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:818:17: - - 818 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:33: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:27: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:819:27: - - 819 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[248/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[244/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) @@ -11081,7 +10603,329 @@ 74 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -[249/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[245/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[246/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1087:17: + + 1087 | real(wp) :: cf ! convergence factor + | 1 +Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1068:41: + + 1068 | real(wp),allocatable :: dAmatdL(:,:,:) + | 1 +Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:36: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1078:27: + + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1070:41: + + 1070 | real(wp),allocatable :: dXvecdL(:,:,:) + | 1 +Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:35: + + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:20: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:20: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:27: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:20: + + 1075 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:22: + + 1075 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:16: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:26: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:29: + + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1089:36: + + 1089 | integer :: rep_cn(3) + | 1 +Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:23: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:27: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:46: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1085:20: + + 1085 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:18: + + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:36: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:27: + + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:20: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:20: + + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:27: + + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:20: + + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:22: + + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:16: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:26: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:23: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:27: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:46: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:742:20: + + 742 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:383:27: + + 383 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:20: + + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:22: + + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:17: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:20: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:23: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:277:19: + + 277 | real(wp) :: t(3),dtmp,stmp(3) + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:17: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:20: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:23: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:247:19: + + 247 | real(wp) :: t(3) + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:184:22: + + 184 | real(wp) :: gVec(3) + | 1 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:17: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:22: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:27: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:32: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:96:44: + + 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) + | 1 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:34: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:39: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:44: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:49: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] +[247/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) @@ -11157,53 +11001,7 @@ 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] -[251/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[248/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) @@ -11249,38 +11047,279 @@ 100 | logical :: cache, exist | ^ note: ‘cache’ was declared here -[252/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[249/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:792:17: + 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: - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:33: + 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: - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:27: + 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: - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:793:27: + 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: - 793 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:767:35: + 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: - 767 | subroutine initCoulomb(self, nShell) + 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 dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -[253/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +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 ‘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 +[250/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -11526,329 +11565,326 @@ 618 | real(wp), allocatable :: xyz2(:,:) | ^ note: ‘xyz2’ declared here -[254/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: +[251/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + 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 dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:50: +Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:40: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -[255/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: + 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: - 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: + 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: - 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: + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:53: - 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: + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1785:53: - 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: + 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1545:60: - 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: + 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: - 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: + 871 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:859:42: - 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: + 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: - 881 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:846:35: + 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: - 846 | integer, allocatable :: iseed(:) - | 1 -Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:845:14: + 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: - 845 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:842:14: + 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: - 842 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:819:40: + 826 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:740:19: - 819 | character(len=:),allocatable :: fname + 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 variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:771:23: +Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:665:57: - 771 | integer iat(n),nh,i,j - | 1 -Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:716:26: + 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: - 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: + 595 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:582:38: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) | 1 -Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:32: +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:582:42: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:36: - 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: + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:278:21: - 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: + 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: - 181 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:201:19: + 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: - 201 | logical :: exist + 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 ‘exist’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:199:40: +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:277:40: - 199 | character(len=:),allocatable :: fname + 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:183:28: +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:62:28: - 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + 62 | integer :: cncount(0:18) | 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: +Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:26: - 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: + 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: - 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: + 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: - 183 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 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: +[252/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 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: + 80 | integer, allocatable :: itbl(:) + | 1 +Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] +[253/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 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: + 878 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:818:17: - 192 | real(wp),allocatable :: tmpx(:,:) - | 1 -Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:42: + 818 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:33: - 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: + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:27: - 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: + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:819:27: - 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: + 819 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[254/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 195 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[1].stride’ was declared here -../src/dynamic.f90:617:15: + 792 | integer :: iZp, iSh + | 1 +Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:792:17: - 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 ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:33: - 195 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.offset’ was declared here -../src/dynamic.f90:633:45: + 791 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:27: - 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 ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:793:27: - 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -note: ‘intgeoav.dim[0].ubound’ was declared here -../src/dynamic.f90:633:45: + 793 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:767:35: - 633 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeoav.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:40: + 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: - 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -note: ‘intgeoav.dim[1].ubound’ was declared here -../src/dynamic.f90:633:45: + 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: - 633 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeo.dim[1].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 ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:34: - 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 ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:50: - 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 ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:42: - 195 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[0].lbound’ was declared here -../src/dynamic.f90:196:50: + 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: - 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 ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:50: - 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 ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:42: - 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: + 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: - 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 ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:50: - 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -note: ‘tmpg.dim[1].ubound’ was declared here + 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: @@ -12352,7 +12388,13 @@ 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) | 1 Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -[259/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[259/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -12463,12 +12505,6 @@ 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -[260/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] [261/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: @@ -13316,203 +13352,7 @@ 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -13843,7 +13683,7 @@ 1065 | subroutine dtrf_gpu(s,li,lj) | ^ Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] -[265/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[264/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: 397 | rabd(k, i) = param%rad(mol%at(i)) + param%rad(mol%at(k)) @@ -13979,7 +13819,977 @@ 55 | integer qloop_count,nf,nsi,nmet,nhi,nhj,ifrag | ^ note: ‘ifrag’ was declared here -[266/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[265/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[266/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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_setup.f90.o -c ../src/gfnff/gfnff_setup.f90 +../src/gfnff/gfnff_setup.f90:49:26: + + 49 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[267/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] +[268/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scf_module.F90.o -c ../src/scf_module.F90 +../src/scf_module.F90:65:36: + + 65 | integer, parameter :: metal(1:86) = [& + | 1 +Warning: Unused PRIVATE module variable ‘metal’ declared at (1) [-Wunused-value] +../src/scf_module.F90:183:37: + + 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:203:29: + + 203 | character(len=128) :: atmp,ftmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:165:34: + + 165 | real(wp),allocatable :: aw(:,:) + | 1 +Warning: Unused variable ‘aw’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:166:36: + + 166 | real(wp),allocatable :: c6ab(:,:) + | 1 +Warning: Unused variable ‘c6ab’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:122:24: + + 122 | type(TCosmo) :: cosmo + | 1 +Warning: Unused variable ‘cosmo’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:48: + + 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘drfdxyz’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:37: + + 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘dum2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:183:43: + + 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:183:46: + + 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:183:49: + + 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:18: + + 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘efa’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:22: + + 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘efb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:181:48: + + 181 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix + | 1 +Warning: Unused variable ‘efix’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:182:23: + + 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:48: + + 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:182:32: + + 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘eold’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:190:20: + + 190 | real(wp) :: esave,eel + | 1 +Warning: Unused variable ‘esave’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:204:16: + + 204 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:43: + + 189 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc + | 1 +Warning: Unused variable ‘exc’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:53: + + 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘ff’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:203:34: + + 203 | character(len=128) :: atmp,ftmp + | 1 +Warning: Unused variable ‘ftmp’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:204:34: + + 204 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail + | 1 +Warning: Unused variable ‘fulldiag’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:188:23: + + 188 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 + | 1 +Warning: Unused variable ‘gi’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:188:26: + + 188 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 + | 1 +Warning: Unused variable ‘gj’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:75:48: + + 75 | & egap, et, maxiter, prlevel, restart, grd, acc, energy, gradient, res) + | 1 +Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] +../src/scf_module.F90:189:39: + + 189 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc + | 1 +Warning: Unused variable ‘gtmp’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:52: + + 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘h0s’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:19: + + 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘h0sr’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:183:31: + + 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:39: + + 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘hdii’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:44: + + 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘hdjj’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:181:43: + + 181 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix + | 1 +Warning: Unused variable ‘hlgap’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:57: + + 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘hmat’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:200:19: + + 200 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag + | 1 +Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:200:22: + + 200 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag + | 1 +Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:199:33: + + 199 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:197:17: + + 197 | integer :: ich ! file handle + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:204:50: + + 204 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail + | 1 +Warning: Unused variable ‘iniqsh’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:48: + + 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘jmpol’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:201:19: + + 201 | integer :: is,js,gav + | 1 +Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:199:27: + + 199 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 + | 1 +Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:56: + + 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘kdampxb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:191:39: + + 191 | real(wp) :: eaes,t6,t7,pi,epol,kexpe + | 1 +Warning: Unused variable ‘kexpe’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:198:26: + + 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:198:58: + + 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:199:41: + + 199 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:200:16: + + 200 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:198:45: + + 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:198:61: + + 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:198:64: + + 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:164:20: + + 164 | real(wp) :: molc6,molc8,molpol + | 1 +Warning: Unused variable ‘molc6’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:164:26: + + 164 | real(wp) :: molc6,molc8,molpol + | 1 +Warning: Unused variable ‘molc8’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:199:39: + + 199 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 + | 1 +Warning: Unused variable ‘ndimv’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:28: + + 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘nfoda’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:34: + + 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘nfodb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:200:25: + + 200 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:199:30: + + 199 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 + | 1 +Warning: Unused variable ‘np’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:198:17: + + 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘npr’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:183:58: + + 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘r0i’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:183:62: + + 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘r0j’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:182:42: + + 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:182:27: + + 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:62: + + 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:59: + + 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘rav’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:42: + + 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘repab’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:183:27: + + 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:167:34: + + 167 | real(wp),allocatable :: rvol(:) + | 1 +Warning: Unused variable ‘rvol’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:128:35: + + 128 | real(wp),allocatable :: S12(:,:) + | 1 +Warning: Unused variable ‘s12’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:183:17: + + 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:183:20: + + 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:191:22: + + 191 | real(wp) :: eaes,t6,t7,pi,epol,kexpe + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:191:25: + + 191 | real(wp) :: eaes,t6,t7,pi,epol,kexpe + | 1 +Warning: Unused variable ‘t7’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:63: + + 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘tab’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:55: + + 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘tex’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:61: + + 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘vvxb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:17: + + 189 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:20: + + 189 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:188:17: + + 188 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 + | 1 +Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:17: + + 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:20: + + 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:21: + + 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘xa’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:24: + + 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘xb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:140:36: + + 140 | real(wp),allocatable :: Xcao(:,:) + | 1 +Warning: Unused variable ‘xcao’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:188:20: + + 188 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 + | 1 +Warning: Unused variable ‘xj’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:182:19: + + 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:182:39: + + 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:27: + + 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘ya’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:30: + + 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘yb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:51: + + 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘yy’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:33: + + 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘za’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:36: + + 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘zb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:900:0: + + 900 | pure elemental function early3d(i) result(bool) + | +Warning: ‘early3d’ defined but not used [-Wunused-function] +[269/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) + | 1 +Warning: Change of value in conversion from ‘REAL(8)’ to ‘REAL(4)’ at (1) [-Wconversion] +../src/optimizer.f90:663:28: + + 663 | Aaug(1:npvar) = anc%hess + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:664:28: + + 664 | Aaug(npvar+1:npvar1-1) = gint + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:674:17: + + 674 | Uaug = Uaug/dsnrm + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:998:16: + + 998 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:779:19: + + 779 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:751:19: + + 751 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:501:33: + + 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘dnorm’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:502:33: + + 502 | real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold + | 1 +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:455:31: + + 455 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/optimizer.f90:499:16: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:52: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:43: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:27: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:30: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:501:21: + + 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:37: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:46: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:455:39: + + 455 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/optimizer.f90:500:49: + + 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:500:55: + + 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:500:52: + + 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:500:58: + + 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:501:48: + + 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘xdum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:158:26: + + 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘amu2au’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:158:32: + + 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘au2cm’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:169:33: + + 169 | real(wp),allocatable :: aux(:) + | 1 +Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:166:34: + + 166 | real(wp),allocatable :: b (:,:) + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:158:47: + + 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:158:57: + + 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:145:18: + + 145 | real(wp) :: eel + | 1 +Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:45: + + 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:170:34: + + 170 | real(wp),allocatable :: hess(:) + | 1 +Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:38: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:32: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:44: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:52: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:161:53: + + 161 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii + | 1 +Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:171:35: + + 171 | integer, allocatable :: iwork(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:41: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:35: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:47: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:29: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jjj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:25: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:17: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:161:30: + + 161 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:155:27: + + 155 | type(scc_results) :: res + | 1 +Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:56: + + 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:158:19: + + 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:62: + + 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:59: + + 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:172:36: + + 172 | integer, allocatable :: totsym(:) + | 1 +Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:68: + + 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:65: + + 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] +[270/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 @@ -15120,510 +15930,7 @@ 197 | real(wp) :: test(1) | 1 Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] -[267/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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_setup.f90.o -c ../src/gfnff/gfnff_setup.f90 -../src/gfnff/gfnff_setup.f90:49:26: - - 49 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[268/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scf_module.F90.o -c ../src/scf_module.F90 -../src/scf_module.F90:65:36: - - 65 | integer, parameter :: metal(1:86) = [& - | 1 -Warning: Unused PRIVATE module variable ‘metal’ declared at (1) [-Wunused-value] -../src/scf_module.F90:183:37: - - 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:203:29: - - 203 | character(len=128) :: atmp,ftmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:165:34: - - 165 | real(wp),allocatable :: aw(:,:) - | 1 -Warning: Unused variable ‘aw’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:166:36: - - 166 | real(wp),allocatable :: c6ab(:,:) - | 1 -Warning: Unused variable ‘c6ab’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:122:24: - - 122 | type(TCosmo) :: cosmo - | 1 -Warning: Unused variable ‘cosmo’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:48: - - 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘drfdxyz’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:37: - - 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘dum2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:183:43: - - 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:183:46: - - 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:183:49: - - 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:18: - - 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘efa’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:22: - - 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘efb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:181:48: - - 181 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix - | 1 -Warning: Unused variable ‘efix’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:182:23: - - 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:48: - - 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:182:32: - - 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘eold’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:190:20: - - 190 | real(wp) :: esave,eel - | 1 -Warning: Unused variable ‘esave’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:204:16: - - 204 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:43: - - 189 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc - | 1 -Warning: Unused variable ‘exc’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:53: - - 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘ff’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:203:34: - - 203 | character(len=128) :: atmp,ftmp - | 1 -Warning: Unused variable ‘ftmp’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:204:34: - - 204 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail - | 1 -Warning: Unused variable ‘fulldiag’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:188:23: - - 188 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 - | 1 -Warning: Unused variable ‘gi’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:188:26: - - 188 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 - | 1 -Warning: Unused variable ‘gj’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:75:48: - - 75 | & egap, et, maxiter, prlevel, restart, grd, acc, energy, gradient, res) - | 1 -Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] -../src/scf_module.F90:189:39: - - 189 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc - | 1 -Warning: Unused variable ‘gtmp’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:52: - - 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘h0s’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:19: - - 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘h0sr’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:183:31: - - 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:39: - - 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘hdii’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:44: - - 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘hdjj’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:181:43: - - 181 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix - | 1 -Warning: Unused variable ‘hlgap’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:57: - - 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘hmat’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:200:19: - - 200 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag - | 1 -Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:200:22: - - 200 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag - | 1 -Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:199:33: - - 199 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:197:17: - - 197 | integer :: ich ! file handle - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:204:50: - - 204 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail - | 1 -Warning: Unused variable ‘iniqsh’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:48: - - 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘jmpol’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:201:19: - - 201 | integer :: is,js,gav - | 1 -Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:199:27: - - 199 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 - | 1 -Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:56: - - 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘kdampxb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:191:39: - - 191 | real(wp) :: eaes,t6,t7,pi,epol,kexpe - | 1 -Warning: Unused variable ‘kexpe’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:198:26: - - 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:198:58: - - 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:199:41: - - 199 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:200:16: - - 200 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:198:45: - - 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:198:61: - - 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:198:64: - - 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:164:20: - - 164 | real(wp) :: molc6,molc8,molpol - | 1 -Warning: Unused variable ‘molc6’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:164:26: - - 164 | real(wp) :: molc6,molc8,molpol - | 1 -Warning: Unused variable ‘molc8’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:199:39: - - 199 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 - | 1 -Warning: Unused variable ‘ndimv’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:28: - - 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘nfoda’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:34: - - 184 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘nfodb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:200:25: - - 200 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:199:30: - - 199 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 - | 1 -Warning: Unused variable ‘np’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:198:17: - - 198 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘npr’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:183:58: - - 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘r0i’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:183:62: - - 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘r0j’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:182:42: - - 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:182:27: - - 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:62: - - 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:59: - - 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘rav’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:42: - - 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘repab’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:183:27: - - 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:167:34: - - 167 | real(wp),allocatable :: rvol(:) - | 1 -Warning: Unused variable ‘rvol’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:128:35: - - 128 | real(wp),allocatable :: S12(:,:) - | 1 -Warning: Unused variable ‘s12’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:183:17: - - 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:183:20: - - 183 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:191:22: - - 191 | real(wp) :: eaes,t6,t7,pi,epol,kexpe - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:191:25: - - 191 | real(wp) :: eaes,t6,t7,pi,epol,kexpe - | 1 -Warning: Unused variable ‘t7’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:63: - - 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘tab’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:55: - - 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘tex’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:61: - - 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘vvxb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:17: - - 189 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:20: - - 189 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:188:17: - - 188 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 - | 1 -Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:17: - - 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:20: - - 185 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:21: - - 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘xa’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:24: - - 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘xb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:140:36: - - 140 | real(wp),allocatable :: Xcao(:,:) - | 1 -Warning: Unused variable ‘xcao’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:188:20: - - 188 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 - | 1 -Warning: Unused variable ‘xj’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:182:19: - - 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:182:39: - - 182 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:27: - - 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘ya’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:30: - - 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘yb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:51: - - 186 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘yy’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:33: - - 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘za’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:36: - - 187 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘zb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:900:0: - - 900 | pure elemental function early3d(i) result(bool) - | -Warning: ‘early3d’ defined but not used [-Wunused-function] -[269/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[271/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) @@ -15654,7 +15961,7 @@ 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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 +[272/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: 185 | subroutine setVerbosity_api(venv, verbosity) & @@ -15670,284 +15977,13 @@ 80 | function checkEnvironment_api(venv) result(status) & | ^ note: ‘status’ was declared here -[272/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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_molecule.f90.o -c ../src/api/molecule.f90 +[273/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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_results.f90.o -c ../src/api/results.f90 +[274/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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_molecule.f90.o -c ../src/api/molecule.f90 ../src/api/molecule.f90:121:28: 121 | real(wp) :: latvecs(3, 3) | 1 Warning: Unused variable ‘latvecs’ declared at (1) [-Wunused-variable] -[273/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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) - | 1 -Warning: Change of value in conversion from ‘REAL(8)’ to ‘REAL(4)’ at (1) [-Wconversion] -../src/optimizer.f90:663:28: - - 663 | Aaug(1:npvar) = anc%hess - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:664:28: - - 664 | Aaug(npvar+1:npvar1-1) = gint - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:674:17: - - 674 | Uaug = Uaug/dsnrm - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:998:16: - - 998 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:779:19: - - 779 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:751:19: - - 751 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:501:33: - - 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in - | 1 -Warning: Unused variable ‘dnorm’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:502:33: - - 502 | real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold - | 1 -Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:455:31: - - 455 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/optimizer.f90:499:16: - - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:52: - - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:43: - - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:27: - - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:30: - - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:501:21: - - 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in - | 1 -Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:37: - - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:46: - - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:455:39: - - 455 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/optimizer.f90:500:49: - - 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:500:55: - - 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:500:52: - - 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:500:58: - - 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:501:48: - - 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in - | 1 -Warning: Unused variable ‘xdum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:158:26: - - 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘amu2au’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:158:32: - - 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘au2cm’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:169:33: - - 169 | real(wp),allocatable :: aux(:) - | 1 -Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:166:34: - - 166 | real(wp),allocatable :: b (:,:) - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:158:47: - - 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:158:57: - - 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:145:18: - - 145 | real(wp) :: eel - | 1 -Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:45: - - 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:170:34: - - 170 | real(wp),allocatable :: hess(:) - | 1 -Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:38: - - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:32: - - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:44: - - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:52: - - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:161:53: - - 161 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii - | 1 -Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:171:35: - - 171 | integer, allocatable :: iwork(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:41: - - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:35: - - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:47: - - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:29: - - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jjj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:25: - - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:17: - - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:161:30: - - 161 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:155:27: - - 155 | type(scc_results) :: res - | 1 -Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:56: - - 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:158:19: - - 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:62: - - 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:59: - - 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:172:36: - - 172 | integer, allocatable :: totsym(:) - | 1 -Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:68: - - 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:65: - - 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] -[274/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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_results.f90.o -c ../src/api/results.f90 [275/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_oniom.f90.o -c ../src/oniom.f90 ../src/oniom.f90:713:32: @@ -16199,28 +16235,7 @@ 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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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(*,*) @@ -16331,6 +16346,27 @@ 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +[286/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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] [287/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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: @@ -16685,11 +16721,17 @@ note: ‘y_wert’ was declared here [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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/12 -L/usr/lib/gcc/x86_64-linux-gnu/12/../../../x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/12/../../../../lib -L/usr/lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-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/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/x86_64-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group -[292/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 +[291/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 +[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/x86_64-linux-gnu/12 -L/usr/lib/gcc/x86_64-linux-gnu/12/../../../x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/12/../../../../lib -L/usr/lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-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/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/x86_64-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group [293/299] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/x86_64-linux-gnu/12 -L/usr/lib/gcc/x86_64-linux-gnu/12/../../../x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/12/../../../../lib -L/usr/lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/12/../../.. -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/x86_64-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group [294/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/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/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90 +[295/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 +../src/prog/thermo.f90:23:7: + + 23 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +[296/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90 ../src/prog/topology.f90:23:7: 23 | use xtb_mctc_timings @@ -16700,12 +16742,6 @@ 149 | character(len=:), allocatable :: flag, sec | 1 Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable] -[296/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 -../src/prog/thermo.f90:23:7: - - 23 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] [297/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_main.F90.o -c ../src/prog/main.F90 ../src/prog/main.F90:21:7: @@ -16847,11 +16883,11 @@ cd man && a2x --doctype manpage --format manpage xtb.1.adoc make[1]: Leaving directory '/build/reproducible-path/xtb-6.5.1' dh_auto_test -O--buildsystem=meson - cd obj-x86_64-linux-gnu && LC_ALL=C.UTF-8 MESON_TESTTHREADS=16 meson test + cd obj-x86_64-linux-gnu && LC_ALL=C.UTF-8 MESON_TESTTHREADS=15 meson test ninja: no work to do. ninja: Entering directory `/build/reproducible-path/xtb-6.5.1/obj-x86_64-linux-gnu' ninja: no work to do. -1/1 C API OK 10.02s +1/1 C API OK 5.57s Ok: 1 Expected Fail: 0 @@ -16904,9 +16940,9 @@ dh_md5sums -O--buildsystem=meson dh_builddeb -O--buildsystem=meson dpkg-deb: building package 'xtb' in '../xtb_6.5.1-3_amd64.deb'. +dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.5.1-3_amd64.deb'. dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.5.1-3_amd64.deb'. dpkg-deb: building package 'libxtb6' in '../libxtb6_6.5.1-3_amd64.deb'. -dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.5.1-3_amd64.deb'. dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.5.1-3_amd64.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.5.1-3_amd64.buildinfo dpkg-genchanges --build=binary -O../xtb_6.5.1-3_amd64.changes @@ -16915,12 +16951,14 @@ 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/1667254/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1667254/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/3719413 and its subdirectories -I: Current time: Sun Nov 24 02:01:53 -12 2024 -I: pbuilder-time-stamp: 1732456913 +I: removing directory /srv/workspace/pbuilder/1667254 and its subdirectories +I: Current time: Mon Oct 23 21:43:16 +14 2023 +I: pbuilder-time-stamp: 1698046996