Diff of the two buildlogs: -- --- b1/build.log 2023-05-04 20:44:41.051682559 +0000 +++ b2/build.log 2023-05-04 20:53:41.939942979 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Thu May 4 08:33:58 -12 2023 -I: pbuilder-time-stamp: 1683232438 +I: Current time: Fri May 5 10:45:00 +14 2023 +I: pbuilder-time-stamp: 1683233100 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/2106/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/16909/tmp/hooks/D01_modify_environment starting +debug: Running on virt32b. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 May 5 10:45 /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/16909/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/16909/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='armhf' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=3' - DISTRIBUTION='bookworm' - HOME='/root' - HOST_ARCH='armhf' + 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]="arm-unknown-linux-gnueabihf") + BASH_VERSION='5.2.15(1)-release' + BUILDDIR=/build + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=armhf + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=4' + DIRSTACK=() + DISTRIBUTION=bookworm + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=arm + HOST_ARCH=armhf IFS=' ' - INVOCATION_ID='ead092b3ce1344b3b555578c97c8f7d2' - 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='2106' - PS1='# ' - PS2='> ' + INVOCATION_ID=93c16352b8534f668b896d462307cf4f + LANG=C + LANGUAGE=it_CH:it + LC_ALL=C + MACHTYPE=arm-unknown-linux-gnueabihf + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnueabihf + 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=16909 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.1LraUytq/pbuilderrc_WBev --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.1LraUytq/b1 --logfile b1/build.log xtb_6.5.1-3.dsc' - SUDO_GID='113' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://10.0.0.15:3142/' + 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.1LraUytq/pbuilderrc_2IvV --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.1LraUytq/b2 --logfile b2/build.log --extrapackages usrmerge xtb_6.5.1-3.dsc' + SUDO_GID=112 + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://10.0.0.15:3142/ I: uname -a - Linux virt64b 5.10.0-22-arm64 #1 SMP Debian 5.10.178-3 (2023-04-22) aarch64 GNU/Linux + Linux i-capture-the-hostname 5.10.0-22-armmp-lpae #1 SMP Debian 5.10.178-3 (2023-04-22) armv7l GNU/Linux I: ls -l /bin total 5072 - -rwxr-xr-x 1 root root 838488 Apr 23 09:24 bash - -rwxr-xr-x 3 root root 67144 Sep 18 2022 bunzip2 - -rwxr-xr-x 3 root root 67144 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 67144 Sep 18 2022 bzip2 - -rwxr-xr-x 1 root root 67112 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 67632 Sep 20 2022 cat - -rwxr-xr-x 1 root root 67676 Sep 20 2022 chgrp - -rwxr-xr-x 1 root root 67644 Sep 20 2022 chmod - -rwxr-xr-x 1 root root 67684 Sep 20 2022 chown - -rwxr-xr-x 1 root root 133532 Sep 20 2022 cp - -rwxr-xr-x 1 root root 132868 Jan 5 01:20 dash - -rwxr-xr-x 1 root root 133220 Sep 20 2022 date - -rwxr-xr-x 1 root root 67732 Sep 20 2022 dd - -rwxr-xr-x 1 root root 68104 Sep 20 2022 df - -rwxr-xr-x 1 root root 133632 Sep 20 2022 dir - -rwxr-xr-x 1 root root 59128 Mar 22 21:02 dmesg - lrwxrwxrwx 1 root root 8 Dec 19 01:33 dnsdomainname -> hostname - lrwxrwxrwx 1 root root 8 Dec 19 01:33 domainname -> hostname - -rwxr-xr-x 1 root root 67560 Sep 20 2022 echo - -rwxr-xr-x 1 root root 41 Jan 24 02:43 egrep - -rwxr-xr-x 1 root root 67548 Sep 20 2022 false - -rwxr-xr-x 1 root root 41 Jan 24 02:43 fgrep - -rwxr-xr-x 1 root root 55748 Mar 22 21:02 findmnt - -rwsr-xr-x 1 root root 26208 Mar 22 20:15 fusermount - -rwxr-xr-x 1 root root 128608 Jan 24 02:43 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 64220 Apr 9 2022 gzip - -rwxr-xr-x 1 root root 67032 Dec 19 01:33 hostname - -rwxr-xr-x 1 root root 67720 Sep 20 2022 ln - -rwxr-xr-x 1 root root 35132 Mar 22 21:51 login - -rwxr-xr-x 1 root root 133632 Sep 20 2022 ls - -rwxr-xr-x 1 root root 136808 Mar 22 21:02 lsblk - -rwxr-xr-x 1 root root 67800 Sep 20 2022 mkdir - -rwxr-xr-x 1 root root 67764 Sep 20 2022 mknod - -rwxr-xr-x 1 root root 67596 Sep 20 2022 mktemp - -rwxr-xr-x 1 root root 38504 Mar 22 21:02 more - -rwsr-xr-x 1 root root 38496 Mar 22 21:02 mount - -rwxr-xr-x 1 root root 9824 Mar 22 21:02 mountpoint - -rwxr-xr-x 1 root root 133532 Sep 20 2022 mv - lrwxrwxrwx 1 root root 8 Dec 19 01:33 nisdomainname -> hostname - lrwxrwxrwx 1 root root 14 Apr 2 18:25 pidof -> /sbin/killall5 - -rwxr-xr-x 1 root root 67608 Sep 20 2022 pwd - lrwxrwxrwx 1 root root 4 Apr 23 09:24 rbash -> bash - -rwxr-xr-x 1 root root 67600 Sep 20 2022 readlink - -rwxr-xr-x 1 root root 67672 Sep 20 2022 rm - -rwxr-xr-x 1 root root 67600 Sep 20 2022 rmdir - -rwxr-xr-x 1 root root 67400 Nov 2 2022 run-parts - -rwxr-xr-x 1 root root 133372 Jan 5 07:55 sed - lrwxrwxrwx 1 root root 4 Jan 5 01:20 sh -> dash - -rwxr-xr-x 1 root root 67584 Sep 20 2022 sleep - -rwxr-xr-x 1 root root 67644 Sep 20 2022 stty - -rwsr-xr-x 1 root root 50800 Mar 22 21:02 su - -rwxr-xr-x 1 root root 67584 Sep 20 2022 sync - -rwxr-xr-x 1 root root 336764 Apr 6 02:25 tar - -rwxr-xr-x 1 root root 67144 Nov 2 2022 tempfile - -rwxr-xr-x 1 root root 133224 Sep 20 2022 touch - -rwxr-xr-x 1 root root 67548 Sep 20 2022 true - -rwxr-xr-x 1 root root 9768 Mar 22 20:15 ulockmgr_server - -rwsr-xr-x 1 root root 22108 Mar 22 21:02 umount - -rwxr-xr-x 1 root root 67572 Sep 20 2022 uname - -rwxr-xr-x 2 root root 2346 Apr 9 2022 uncompress - -rwxr-xr-x 1 root root 133632 Sep 20 2022 vdir - -rwxr-xr-x 1 root root 42608 Mar 22 21:02 wdctl - lrwxrwxrwx 1 root root 8 Dec 19 01:33 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/2106/tmp/hooks/D02_print_environment finished + -rwxr-xr-x 1 root root 838488 Apr 24 11:24 bash + -rwxr-xr-x 3 root root 67144 Sep 19 2022 bunzip2 + -rwxr-xr-x 3 root root 67144 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 67144 Sep 19 2022 bzip2 + -rwxr-xr-x 1 root root 67112 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 67632 Sep 21 2022 cat + -rwxr-xr-x 1 root root 67676 Sep 21 2022 chgrp + -rwxr-xr-x 1 root root 67644 Sep 21 2022 chmod + -rwxr-xr-x 1 root root 67684 Sep 21 2022 chown + -rwxr-xr-x 1 root root 133532 Sep 21 2022 cp + -rwxr-xr-x 1 root root 132868 Jan 6 03:20 dash + -rwxr-xr-x 1 root root 133220 Sep 21 2022 date + -rwxr-xr-x 1 root root 67732 Sep 21 2022 dd + -rwxr-xr-x 1 root root 68104 Sep 21 2022 df + -rwxr-xr-x 1 root root 133632 Sep 21 2022 dir + -rwxr-xr-x 1 root root 59128 Mar 23 23:02 dmesg + lrwxrwxrwx 1 root root 8 Dec 20 03:33 dnsdomainname -> hostname + lrwxrwxrwx 1 root root 8 Dec 20 03:33 domainname -> hostname + -rwxr-xr-x 1 root root 67560 Sep 21 2022 echo + -rwxr-xr-x 1 root root 41 Jan 25 04:43 egrep + -rwxr-xr-x 1 root root 67548 Sep 21 2022 false + -rwxr-xr-x 1 root root 41 Jan 25 04:43 fgrep + -rwxr-xr-x 1 root root 55748 Mar 23 23:02 findmnt + -rwsr-xr-x 1 root root 26208 Mar 23 22:15 fusermount + -rwxr-xr-x 1 root root 128608 Jan 25 04:43 grep + -rwxr-xr-x 2 root root 2346 Apr 10 2022 gunzip + -rwxr-xr-x 1 root root 6447 Apr 10 2022 gzexe + -rwxr-xr-x 1 root root 64220 Apr 10 2022 gzip + -rwxr-xr-x 1 root root 67032 Dec 20 03:33 hostname + -rwxr-xr-x 1 root root 67720 Sep 21 2022 ln + -rwxr-xr-x 1 root root 35132 Mar 23 23:51 login + -rwxr-xr-x 1 root root 133632 Sep 21 2022 ls + -rwxr-xr-x 1 root root 136808 Mar 23 23:02 lsblk + -rwxr-xr-x 1 root root 67800 Sep 21 2022 mkdir + -rwxr-xr-x 1 root root 67764 Sep 21 2022 mknod + -rwxr-xr-x 1 root root 67596 Sep 21 2022 mktemp + -rwxr-xr-x 1 root root 38504 Mar 23 23:02 more + -rwsr-xr-x 1 root root 38496 Mar 23 23:02 mount + -rwxr-xr-x 1 root root 9824 Mar 23 23:02 mountpoint + -rwxr-xr-x 1 root root 133532 Sep 21 2022 mv + lrwxrwxrwx 1 root root 8 Dec 20 03:33 nisdomainname -> hostname + lrwxrwxrwx 1 root root 14 Apr 3 20:25 pidof -> /sbin/killall5 + -rwxr-xr-x 1 root root 67608 Sep 21 2022 pwd + lrwxrwxrwx 1 root root 4 Apr 24 11:24 rbash -> bash + -rwxr-xr-x 1 root root 67600 Sep 21 2022 readlink + -rwxr-xr-x 1 root root 67672 Sep 21 2022 rm + -rwxr-xr-x 1 root root 67600 Sep 21 2022 rmdir + -rwxr-xr-x 1 root root 67400 Nov 3 2022 run-parts + -rwxr-xr-x 1 root root 133372 Jan 6 09:55 sed + lrwxrwxrwx 1 root root 9 May 5 10:45 sh -> /bin/bash + -rwxr-xr-x 1 root root 67584 Sep 21 2022 sleep + -rwxr-xr-x 1 root root 67644 Sep 21 2022 stty + -rwsr-xr-x 1 root root 50800 Mar 23 23:02 su + -rwxr-xr-x 1 root root 67584 Sep 21 2022 sync + -rwxr-xr-x 1 root root 336764 Apr 7 04:25 tar + -rwxr-xr-x 1 root root 67144 Nov 3 2022 tempfile + -rwxr-xr-x 1 root root 133224 Sep 21 2022 touch + -rwxr-xr-x 1 root root 67548 Sep 21 2022 true + -rwxr-xr-x 1 root root 9768 Mar 23 22:15 ulockmgr_server + -rwsr-xr-x 1 root root 22108 Mar 23 23:02 umount + -rwxr-xr-x 1 root root 67572 Sep 21 2022 uname + -rwxr-xr-x 2 root root 2346 Apr 10 2022 uncompress + -rwxr-xr-x 1 root root 133632 Sep 21 2022 vdir + -rwxr-xr-x 1 root root 42608 Mar 23 23:02 wdctl + lrwxrwxrwx 1 root root 8 Dec 20 03:33 ypdomainname -> hostname + -rwxr-xr-x 1 root root 1984 Apr 10 2022 zcat + -rwxr-xr-x 1 root root 1678 Apr 10 2022 zcmp + -rwxr-xr-x 1 root root 6460 Apr 10 2022 zdiff + -rwxr-xr-x 1 root root 29 Apr 10 2022 zegrep + -rwxr-xr-x 1 root root 29 Apr 10 2022 zfgrep + -rwxr-xr-x 1 root root 2081 Apr 10 2022 zforce + -rwxr-xr-x 1 root root 8103 Apr 10 2022 zgrep + -rwxr-xr-x 1 root root 2206 Apr 10 2022 zless + -rwxr-xr-x 1 root root 1842 Apr 10 2022 zmore + -rwxr-xr-x 1 root root 4577 Apr 10 2022 znew +I: user script /srv/workspace/pbuilder/16909/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 armhf pkgconf-bin armhf 1.8.1-1 [28.5 kB] Get: 70 http://deb.debian.org/debian bookworm/main armhf pkgconf armhf 1.8.1-1 [25.9 kB] Get: 71 http://deb.debian.org/debian bookworm/main armhf pkg-config armhf 1.8.1-1 [13.7 kB] -Fetched 40.1 MB in 4s (11.0 MB/s) +Fetched 40.1 MB in 4s (9456 kB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:armhf. (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 ... 19329 files and directories currently installed.) @@ -594,8 +626,19 @@ Writing extended state information... Building tag database... -> Finished parsing the build-deps +Reading package lists... +Building dependency tree... +Reading state information... +usrmerge is already the newest version (35). +0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/xtb-6.5.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../xtb_6.5.1-3_source.changes +I: user script /srv/workspace/pbuilder/16909/tmp/hooks/A99_set_merged_usr starting +Re-configuring usrmerge... +removed '/etc/unsupported-skip-usrmerge-conversion' +The system has been successfully converted. +I: user script /srv/workspace/pbuilder/16909/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/xtb-6.5.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../xtb_6.5.1-3_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.5.1-3 dpkg-buildpackage: info: source distribution unstable @@ -627,7 +670,7 @@ C compiler for the host machine: cc (gcc 12.2.0 "cc (Debian 12.2.0-14) 12.2.0") C linker for the host machine: cc ld.bfd 2.40 Host machine cpu family: arm -Host machine cpu: arm +Host machine cpu: armv7l Program git found: NO Program python3 found: YES (/usr/bin/python3) WARNING: You should add the boolean check kwarg to the run_command call. @@ -673,10 +716,10 @@ debian/rules override_dh_auto_build make[1]: Entering directory '/build/xtb-6.5.1' dh_auto_build - cd obj-arm-linux-gnueabihf && LC_ALL=C.UTF-8 ninja -j3 -v + cd obj-arm-linux-gnueabihf && LC_ALL=C.UTF-8 ninja -j4 -v [1/299] cc -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.5.1.p/src_mctc_signal.c.o -MF libxtb.so.6.5.1.p/src_mctc_signal.c.o.d -o libxtb.so.6.5.1.p/src_mctc_signal.c.o -c ../src/mctc/signal.c -[2/299] /usr/bin/meson --internal depscan xtb.p/xtb.dat xtb.p/depscan.dd /build/xtb-6.5.1/obj-arm-linux-gnueabihf/xtb.p/xtb-deps.json -[3/299] cc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.5.1.p -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c +[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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c +[3/299] /usr/bin/meson --internal depscan xtb.p/xtb.dat xtb.p/depscan.dd /build/xtb-6.5.1/obj-arm-linux-gnueabihf/xtb.p/xtb-deps.json [4/299] /usr/bin/meson --internal depscan libxtb.so.6.5.1.p/xtb.dat libxtb.so.6.5.1.p/depscan.dd /build/xtb-6.5.1/obj-arm-linux-gnueabihf/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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -695,7 +738,8 @@ 62 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[7/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[7/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[8/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -726,11 +770,11 @@ 184 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[8/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 [9/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[10/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[11/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[12/299] cc -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c +[10/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[11/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[12/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[13/299] cc -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c ../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’: ../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation] 554 | if( cycle >= MaxOptCycles ) @@ -753,33 +797,22 @@ ../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] 1691 | int j ; | ^ -[13/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 [14/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[15/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[16/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[17/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[18/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[19/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[20/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 -[21/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[22/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[23/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[24/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[25/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[26/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[27/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[28/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[29/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[15/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[16/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[17/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[18/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[19/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[20/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[21/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[22/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[23/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[24/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[25/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[26/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 +[27/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[28/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[29/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 [30/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: @@ -796,21 +829,32 @@ 144 | end subroutine resizeReal | ^ note: ‘.tmp’ was declared here -[31/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[32/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[33/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[34/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[35/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[36/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[37/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[38/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[39/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[40/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[41/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[42/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[43/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[44/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[45/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[31/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[32/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[33/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[34/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[35/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[36/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[37/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[38/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[39/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[40/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[41/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[42/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[43/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[44/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[45/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[46/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 ../src/mctc/mctc_timings.f90:138:28: 138 | character(len=8) :: date @@ -836,8 +880,20 @@ 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] -[46/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[47/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[47/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[48/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[49/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[50/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[51/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[52/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[53/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[55/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -848,23 +904,11 @@ 263 | rnum=rnumd | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[48/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[49/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[50/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[51/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[52/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[53/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[54/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[55/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 [56/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 [57/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[58/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[58/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[59/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[60/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -935,40 +979,14 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[60/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 [61/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 ../src/gfnff/topology.f90:149:0: 149 | function any(self) result(tf) | Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -[62/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 -../src/gfnff/gdisp0.f90:103:36: - - 103 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:43:36: - - 43 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:28:28: - - 28 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) - | ^ -Warning: ‘weight_references’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:147:24: - - 147 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) - | ^ -Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:349:43: - - 349 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) - | ^ -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[63/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[62/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[63/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 [64/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: @@ -1035,8 +1053,36 @@ 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[65/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[66/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[65/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 +../src/gfnff/gdisp0.f90:103:36: + + 103 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:43:36: + + 43 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:28:28: + + 28 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) + | ^ +Warning: ‘weight_references’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:147:24: + + 147 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) + | ^ +Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:349:43: + + 349 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) + | ^ +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[66/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[67/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[68/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[69/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) @@ -1052,14 +1098,14 @@ 187 | integer :: iLog | 1 Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] -[67/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[68/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[70/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[71/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[69/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[72/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -1075,9 +1121,21 @@ 239 | character(len=100) :: errorString | 1 Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[70/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[71/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[72/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[73/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[74/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 +[75/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[76/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[77/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -1106,26 +1164,15 @@ 532 | pure subroutine com(n,at,xyz,sum3) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[73/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[74/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[75/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[76/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[78/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[79/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[80/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[77/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[81/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) @@ -1136,29 +1183,16 @@ 78 | subroutine xtb_wsigterm(signal) bind(c) | 1 Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -[78/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[79/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[80/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[81/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[82/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[83/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[84/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[85/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[86/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[87/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[82/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[83/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[84/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[88/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[89/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[90/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[85/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[86/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -1169,26 +1203,13 @@ 122 | integer :: pos, last, length | 1 Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] -[91/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[92/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[87/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[88/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[89/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[90/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[91/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[92/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[93/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -1209,10 +1230,32 @@ 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs | ^ note: ‘nws’ declared here -[93/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[94/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[95/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[96/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[94/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[95/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[96/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] [97/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: @@ -1250,7 +1293,258 @@ 34 | real(wp) :: dist,bkk,bkkd,bkkda | 1 Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] -[99/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[99/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 +../src/solv/kernel.f90:731:31: + + 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp + | 1 +Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:677:30: + + 677 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:678:28: + + 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:677:25: + + 677 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:672:24: + + 672 | integer :: i, j, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:618:30: + + 618 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:618:34: + + 618 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:613:24: + + 613 | integer :: i, j, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:26: + + 527 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:33: + + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:525:33: + + 525 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:22: + + 527 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:525:24: + + 525 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:17: + + 527 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:520:19: + + 520 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:520:23: + + 520 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:526:52: + + 526 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:24: + + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:28: + + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:20: + + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:423:26: + + 423 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:33: + + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:421:33: + + 421 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:416:19: + + 416 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:416:23: + + 416 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:24: + + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:28: + + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:20: + + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:311:54: + + 311 | real(wp) :: dEdbri, dEdbrj, dG(3), ap, bp, dS(3, 3) + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:310:61: + + 310 | real(wp) :: vec(3), r2, r1, ab, arg1, arg16, qq, fgb, fgb2, dfgb, dfgb2, egb + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:36: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:208:37: + + 208 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:210:23: + + 210 | real(wp) :: gg, expa + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:208:26: + + 208 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:210:17: + + 210 | real(wp) :: gg, expa + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:204:21: + + 204 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:204:26: + + 204 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:209:65: + + 209 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:25: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:30: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:20: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:36: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:100:37: + + 100 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:101:40: + + 101 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg + | 1 +Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:100:32: + + 100 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:96:21: + + 96 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:96:26: + + 96 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:25: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:30: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:20: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +[100/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 ../src/gfnff/gfnff_ini2.f90:1609:23: 1609 | integer i,j,no,nc @@ -1551,281 +1845,14 @@ 53 | logical etacoord,da,strange_iat,metal_iat | 1 Warning: Unused variable ‘strange_iat’ declared at (1) [-Wunused-variable] -[100/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 -../src/solv/kernel.f90:731:31: - - 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp - | 1 -Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:677:30: - - 677 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:678:28: - - 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:677:25: - - 677 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:672:24: - - 672 | integer :: i, j, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:618:30: - - 618 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:618:34: - - 618 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:613:24: - - 613 | integer :: i, j, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:26: - - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:33: - - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:525:33: - - 525 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:22: - - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:525:24: - - 525 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:17: - - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:520:19: - - 520 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:520:23: - - 520 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:526:52: - - 526 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:24: - - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:28: - - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:20: - - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:423:26: - - 423 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:33: - - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:421:33: - - 421 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:416:19: - - 416 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:416:23: - - 416 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:24: - - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:28: - - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:20: - - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:311:54: - - 311 | real(wp) :: dEdbri, dEdbrj, dG(3), ap, bp, dS(3, 3) - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:310:61: - - 310 | real(wp) :: vec(3), r2, r1, ab, arg1, arg16, qq, fgb, fgb2, dfgb, dfgb2, egb - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:36: - - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:208:37: - - 208 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:210:23: - - 210 | real(wp) :: gg, expa - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:208:26: - - 208 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:210:17: - - 210 | real(wp) :: gg, expa - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:204:21: - - 204 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:204:26: - - 204 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:209:65: - - 209 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:25: - - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:30: - - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:20: - - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:36: - - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:100:37: - - 100 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:101:40: - - 101 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg - | 1 -Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:100:32: - - 100 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:96:21: - - 96 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:96:26: - - 96 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:25: - - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:30: - - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:20: - - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[101/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 -../src/solv/sasa.f90:156:21: - - 156 | real(wp) :: uj,uj3,ah3uj2 - | 1 -Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] -../src/solv/sasa.f90:76:22: - - 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/solv/sasa.f90:76:40: - - 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno - | 1 -Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] -[102/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[103/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[101/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[102/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[104/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[103/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -1941,91 +1968,23 @@ 1462 | pure subroutine ddmkxi(self, s, xi) | ^ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[105/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[106/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: +[104/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 690 | integer :: nElem, iZp, iSh, lAng, iKind - | 1 -Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] -../src/xtb/data.f90:619:35: + 156 | real(wp) :: uj,uj3,ah3uj2 + | 1 +Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] +../src/solv/sasa.f90:76:22: - 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -../src/xtb/data.f90:368:36: + 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/solv/sasa.f90:76:40: - 368 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[107/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno + | 1 +Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] +[105/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -2041,37 +2000,8 @@ 34 | integer i,j,k,kk,mem,it1,it2,icall | ^ note: ‘mem’ was declared here -[108/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[109/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[110/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[111/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[112/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[113/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[106/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[107/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -2132,7 +2062,7 @@ 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] -[114/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[108/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -2173,7 +2103,7 @@ 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[115/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[109/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -2229,8 +2159,8 @@ 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[116/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[117/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[110/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[111/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -2241,8 +2171,91 @@ 62 | real(wp) tmp(n) | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[118/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[119/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[112/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[113/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + | 1 +Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] +../src/xtb/data.f90:619:35: + + 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +../src/xtb/data.f90:368:36: + + 368 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[114/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -2908,7 +2921,9 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[120/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[115/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[116/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 +[117/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -3014,63 +3029,126 @@ 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ note: ‘x_wert’ was declared here -[121/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: +[118/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 431 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:410:18: + 710 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:636:17: - 410 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:390:18: + 636 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:33: - 390 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:373:18: + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:27: - 373 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:358:18: + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:637:27: - 358 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:16: + 637 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[119/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[120/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[121/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[122/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:18: + 185 | 10 E(I-1) = E(I) + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) +../src/drsp.f:214:72: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:16: + 214 | 50 D(I) = D(I) - H + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) +../src/drsp.f:336:72: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:18: + 336 | 10 E2(I-1) = E2(I) + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) +../src/drsp.f:368:72: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:16: + 368 | 60 D(I) = D(I) - H + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/drsp.f:611:72: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:18: + 611 | DO 80 K = 1, J + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) +../src/drsp.f:418:31: - 322 | real(wp) :: a,b,v + 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:40: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:44: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:27: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:60:18: + + 60 | real(wp) esp,eta | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[122/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] +../src/drsp.f:394:13: + + 394 | IF (ABS (E2(L)).LE.ABS (C/H)) GO TO 80 + | ^ +Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] +../src/drsp.f:347:10: + + 347 | C = B * B + | ^ +note: ‘c’ was declared here +[123/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[124/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[125/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 +[126/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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)) + | 1 +Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] +../src/expire.f90:30:9: + + 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/expire.f90:23:15: + + 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[127/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_david2.f90.o -c ../src/david2.f90 ../src/david2.f90:250:35: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) @@ -3131,7 +3209,37 @@ 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[123/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[128/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[129/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[130/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 +../src/fixparam.f90:86:23: + + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:25: + + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:30: + + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +[131/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[132/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[133/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -3192,98 +3300,237 @@ 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^ Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[124/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[125/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: +[134/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 185 | 10 E(I-1) = E(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:214:72: + 33 | end function ifind + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/ifind.f90:22:16: - 214 | 50 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) -../src/drsp.f:336:72: + 22 | integer i,mem + | ^ +note: ‘mem’ was declared here +[135/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 336 | 10 E2(I-1) = E2(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:368:72: + 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: - 368 | 60 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/drsp.f:611:72: + 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: - 611 | DO 80 K = 1, J - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) -../src/drsp.f:418:31: + 142 | subroutine gfn0_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +[136/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[137/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:40: + 431 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:410:18: - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:44: + 410 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:390:18: - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:27: + 390 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:373:18: - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:60:18: + 373 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:358:18: - 60 | real(wp) esp,eta + 358 | real(wp) :: a,b,v | 1 -Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] -../src/drsp.f:394:13: +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:16: - 394 | IF (ABS (E2(L)).LE.ABS (C/H)) GO TO 80 - | ^ -Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] -../src/drsp.f:347:10: + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:18: - 347 | C = B * B - | ^ -note: ‘c’ was declared here -[126/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:16: - 48 | do j=1,l - | ^ -Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] -../src/elem.f90:45:28: + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:18: - 45 | if(key1(i:i).ne.' ') L=i - | ^ -note: ‘l’ was declared here -[127/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[128/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[129/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:16: - 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) - | 1 -Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] -../src/expire.f90:30:9: + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:18: - 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/expire.f90:23:15: + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +[138/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate + 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 ‘i’ declared at (1) [-Wunused-variable] -[130/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +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] +[139/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[140/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/dipole.f90:38:65: + + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/dipole.f90:39:27: + + 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut + | 1 +Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] +../src/dipole.f90:34:22: + + 34 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:36: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:39: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:31: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:56: + + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:33: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:42: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:45: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:41: + + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:45: + + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable] +[141/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[142/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[143/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + + 84 | character(len=5) :: adum + | 1 +Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] +[144/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -3454,65 +3701,7 @@ 238 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[131/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[132/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 -../src/fixparam.f90:86:23: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:25: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:30: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[133/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[134/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[135/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[136/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[137/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[138/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_header.f90.o -c ../src/header.f90 -[139/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[145/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -3823,28 +4012,439 @@ 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[140/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: +[146/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 1436 | integer u,v,w,uvwt,rstt,uvwth - | 1 -Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] -../src/intpack.f90:1005:34: + 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: - 1005 | pure subroutine opad1(l,m,n,ga,v,d) + 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 dummy argument ‘d’ at (1) [-Wunused-dummy-argument] -../src/intpack.f90:38:24: +Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] +[147/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 38 | real(wp) :: e(3),d(3),olap3,efact,val + 22 | integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/) + | 1 +Warning: Unused PRIVATE module variable ‘llao’ declared at (1) [-Wunused-value] +../src/aespot.f90:23:43: + + 23 | integer,private, parameter :: llao2(0:3) = (/ 1, 3, 5, 7/) + | 1 +Warning: Unused PRIVATE module variable ‘llao2’ declared at (1) [-Wunused-value] +../src/aespot.f90:1093:39: + + 1093 | subroutine gfn2broyden_out(n,istart,nbr,q_in,dipm,qp) + | 1 +Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:1069:40: + + 1069 | subroutine gfn2broyden_save(n,istart,nbr,dipm,qp,q_in) + | 1 +Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:1047:40: + + 1047 | subroutine gfn2broyden_diff(n,istart,nbr,dipm,qp,q_in,dq) + | 1 +Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:1009:18: + + 1009 | real(wp) rco,f1,f2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1009:21: + + 1009 | real(wp) rco,f1,f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:986:14: + + 986 | integer i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/aespot.f90:986:16: + + 986 | integer i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/aespot.f90:985:24: + + 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/intpack.f90:38:36: +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/aespot.f90:985:27: - 38 | real(wp) :: e(3),d(3),olap3,efact,val + 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/aespot.f90:985:32: + + 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:985:37: + + 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:961:14: + + 961 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/aespot.f90:906:29: + + 906 | subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:915:22: + + 915 | integer i,j,k,l,lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/aespot.f90:863:18: + + 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/aespot.f90:863:20: + + 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:863:30: + + 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/aespot.f90:863:33: + + 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:757:28: + + 757 | subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, & + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:768:25: + + 768 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi + | 1 +Warning: Unused variable ‘e01’ declared at (1) [-Wunused-variable] +../src/aespot.f90:768:29: + + 768 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi + | 1 +Warning: Unused variable ‘e02’ declared at (1) [-Wunused-variable] +../src/aespot.f90:768:33: + + 768 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi + | 1 +Warning: Unused variable ‘e11’ declared at (1) [-Wunused-variable] +../src/aespot.f90:772:23: + + 772 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/aespot.f90:772:20: + + 772 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:770:45: + + 770 | real(wp) dgab3,dgab5,damp1,damp2,ddamp,qs2 + | 1 +Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:38: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:44: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:16: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:36: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 -Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[141/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:27: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:30: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] +../src/aespot.f90:586:51: + + 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a + | 1 +Warning: Unused variable ‘t1a’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:20: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:24: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:586:59: + + 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a + | 1 +Warning: Unused variable ‘t3a’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:28: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:586:63: + + 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a + | 1 +Warning: Unused variable ‘t4a’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:32: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:38: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:44: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:16: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:36: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:27: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:30: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:20: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:24: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:28: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:32: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:406:33: + + 406 | integer i,j,k,l,ii,jj,ij,kl,kj + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:406:30: + + 406 | integer i,j,k,l,ii,jj,ij,kl,kj + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/aespot.f90:406:18: + + 406 | integer i,j,k,l,ii,jj,ij,kl,kj + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/aespot.f90:296:23: + + 296 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/aespot.f90:296:20: + + 296 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:289:44: + + 289 | real(wp) edd,e01,e02,e11,r2,tt,tt3,q1,qs2 + | 1 +Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:150:34: + + 150 | integer i,j,k,l,ii,jj,kl,kj,lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/aespot.f90:113:16: + + 113 | real(wp) aesi + | 1 +Warning: Unused variable ‘aesi’ declared at (1) [-Wunused-variable] +../src/aespot.f90:109:29: + + 109 | subroutine unscalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:109:34: + + 109 | subroutine unscalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:114:16: + + 114 | integer i,iat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/aespot.f90:92:27: + + 92 | subroutine scalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:92:32: + + 92 | subroutine scalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:96:16: + + 96 | integer i,iat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:43: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:23: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:26: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:18: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:29: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:20: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:18: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:21: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:15: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:27: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:30: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:33: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:36: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/aespot.f90:43:26: + + 43 | real(wp) tmp1,tmp2,tmp3,tmp4 + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/aespot.f90:43:31: + + 43 | real(wp) tmp1,tmp2,tmp3,tmp4 + | 1 +Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:24: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +[148/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -4225,185 +4825,79 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[142/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[143/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/dipole.f90:38:65: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/dipole.f90:39:27: +[149/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut - | 1 -Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] -../src/dipole.f90:34:22: + 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:24: - 34 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:36: + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:36: - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:39: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:31: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:56: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:33: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:42: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:45: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:41: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:45: +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +[150/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable] -[144/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[145/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[146/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + 233 | 200 continue + | 1 +Warning: Label 200 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:223:12: - 21 | integer k, l + 223 | 110 ij=ij+1 | 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: +Warning: Label 110 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:213:20: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + 213 | 90 jl=jl+l | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[147/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - - 84 | character(len=5) :: adum - | 1 -Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] -[148/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: +Warning: Label 90 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:200:20: - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + 200 | 70 jl=jl+l | 1 -Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:47:17: +Warning: Label 70 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:159:17: - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + 159 | 40 continue | 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: +Warning: Label 40 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:137:17: - 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: + 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: - 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: + 100 | 22 continue + | 1 +Warning: Label 22 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:98:11: - 45 | real(wp) :: cc,r0ax,t13,t14,t16 - | 1 -Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[149/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + 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: - 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:24: + 83 | 20 d(i,i)=a1 + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:81:14: - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:36: + 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: - 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] -[150/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + 37 | integer :: auxi + | 1 +Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] +[151/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) @@ -4454,7 +4948,530 @@ 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^ note: ‘highest’ was declared here -[151/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[152/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[153/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[154/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[155/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[156/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + + 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 ‘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: + + 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 ‘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] +[157/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) +[158/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_hlex.f90.o -c ../src/hlex.f90 +../src/hlex.f90:20:22: + + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/hlex.f90:20:45: + + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + | 1 +Warning: Unused dummy argument ‘focc’ at (1) [-Wunused-dummy-argument] +../src/hlex.f90:37:30: + + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/hlex.f90:37:25: + + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/hlex.f90:20:47: + + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +[159/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[160/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[161/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[162/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[163/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:149:14: + + 149 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:162:14: + + 162 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:163:16: + + 163 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:175:14: + + 175 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:188:17: + + 188 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:191:22: + + 191 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:221:19: + + 221 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:240:14: + + 240 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:253:14: + + 253 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:254:16: + + 254 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:266:14: + + 266 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:279:17: + + 279 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:282:22: + + 282 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:313:19: + + 313 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:332:14: + + 332 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:345:14: + + 345 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:346:16: + + 346 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:358:14: + + 358 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:371:17: + + 371 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:374:22: + + 374 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:404:19: + + 404 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:423:14: + + 423 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:436:14: + + 436 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:437:16: + + 437 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:449:14: + + 449 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:462:17: + + 462 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:465:22: + + 465 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:116:4: + + 116 | 100 FORMAT('atoms : ',2X,6(4X,I4,2X)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +../src/prmat.f90:503:4: + + 503 | 100 format(' # : ',2x,6(4x,i4,2x)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +../src/prmat.f90:525:4: + + 525 | 100 format(' # : ',2x,6(4x,i4,2x)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +[164/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + + 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: + + 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: + + 50 | real*8:: b + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:48:20: + + 48 | integer :: bound + | 1 +Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:44:36: + + 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] +[165/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[166/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 +../src/type/molecule.f90:702:16: + + 702 | integer :: i,iat + | 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: + + 204 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:202:32: + + 202 | integer, allocatable :: id(:) + | 1 +Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:204:32: + + 204 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:204:22: + + 204 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:203:54: + + 203 | character(len=symbolLength), allocatable :: sTmp(:) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:610:0: + + 610 | pure function molecular_mass(self) result(molmass) + | +Warning: ‘molecular_mass’ defined but not used [-Wunused-function] +../src/type/molecule.f90:530:63: + + 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: + + 535 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[167/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[168/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_api_utils.f90.o -c ../src/api/utils.f90 +../src/api/utils.f90:57:72: + + 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char + | 1 +Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] +[169/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) @@ -6150,923 +7167,7 @@ 3224 | pure elemental function create_dexpCN(k,r,r0) result(count) | Warning: ‘create_dexpcn’ defined but not used [-Wunused-function] -[152/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[153/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[154/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[155/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[156/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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/) - | 1 -Warning: Unused PRIVATE module variable ‘llao’ declared at (1) [-Wunused-value] -../src/aespot.f90:23:43: - - 23 | integer,private, parameter :: llao2(0:3) = (/ 1, 3, 5, 7/) - | 1 -Warning: Unused PRIVATE module variable ‘llao2’ declared at (1) [-Wunused-value] -../src/aespot.f90:1093:39: - - 1093 | subroutine gfn2broyden_out(n,istart,nbr,q_in,dipm,qp) - | 1 -Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:1069:40: - - 1069 | subroutine gfn2broyden_save(n,istart,nbr,dipm,qp,q_in) - | 1 -Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:1047:40: - - 1047 | subroutine gfn2broyden_diff(n,istart,nbr,dipm,qp,q_in,dq) - | 1 -Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:1009:18: - - 1009 | real(wp) rco,f1,f2 - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1009:21: - - 1009 | real(wp) rco,f1,f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:986:14: - - 986 | integer i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/aespot.f90:986:16: - - 986 | integer i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/aespot.f90:985:24: - - 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/aespot.f90:985:27: - - 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/aespot.f90:985:32: - - 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:985:37: - - 985 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:961:14: - - 961 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/aespot.f90:906:29: - - 906 | subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:915:22: - - 915 | integer i,j,k,l,lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/aespot.f90:863:18: - - 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/aespot.f90:863:20: - - 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:863:30: - - 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/aespot.f90:863:33: - - 863 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:757:28: - - 757 | subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, & - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:768:25: - - 768 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi - | 1 -Warning: Unused variable ‘e01’ declared at (1) [-Wunused-variable] -../src/aespot.f90:768:29: - - 768 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi - | 1 -Warning: Unused variable ‘e02’ declared at (1) [-Wunused-variable] -../src/aespot.f90:768:33: - - 768 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi - | 1 -Warning: Unused variable ‘e11’ declared at (1) [-Wunused-variable] -../src/aespot.f90:772:23: - - 772 | integer i,j,k,l,m,ki,kj,kl - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/aespot.f90:772:20: - - 772 | integer i,j,k,l,m,ki,kj,kl - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:770:45: - - 770 | real(wp) dgab3,dgab5,damp1,damp2,ddamp,qs2 - | 1 -Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:38: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:44: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:16: - - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:36: - - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:27: - - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:30: - - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] -../src/aespot.f90:586:51: - - 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a - | 1 -Warning: Unused variable ‘t1a’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:20: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:24: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:586:59: - - 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a - | 1 -Warning: Unused variable ‘t3a’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:28: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:586:63: - - 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a - | 1 -Warning: Unused variable ‘t4a’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:32: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:38: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:44: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:16: - - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:36: - - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:27: - - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:30: - - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:20: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:24: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:28: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:32: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:406:33: - - 406 | integer i,j,k,l,ii,jj,ij,kl,kj - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:406:30: - - 406 | integer i,j,k,l,ii,jj,ij,kl,kj - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/aespot.f90:406:18: - - 406 | integer i,j,k,l,ii,jj,ij,kl,kj - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/aespot.f90:296:23: - - 296 | integer i,j,k,l,m,ki,kj,kl - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/aespot.f90:296:20: - - 296 | integer i,j,k,l,m,ki,kj,kl - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:289:44: - - 289 | real(wp) edd,e01,e02,e11,r2,tt,tt3,q1,qs2 - | 1 -Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:150:34: - - 150 | integer i,j,k,l,ii,jj,kl,kj,lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/aespot.f90:113:16: - - 113 | real(wp) aesi - | 1 -Warning: Unused variable ‘aesi’ declared at (1) [-Wunused-variable] -../src/aespot.f90:109:29: - - 109 | subroutine unscalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:109:34: - - 109 | subroutine unscalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:114:16: - - 114 | integer i,iat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/aespot.f90:92:27: - - 92 | subroutine scalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:92:32: - - 92 | subroutine scalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:96:16: - - 96 | integer i,iat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:43: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:23: - - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:26: - - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:18: - - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:29: - - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:20: - - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:18: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:21: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:15: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:27: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:30: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:33: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:36: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/aespot.f90:43:26: - - 43 | real(wp) tmp1,tmp2,tmp3,tmp4 - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/aespot.f90:43:31: - - 43 | real(wp) tmp1,tmp2,tmp3,tmp4 - | 1 -Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:24: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[157/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) -[158/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - - 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 ‘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: - - 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 ‘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] -[159/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_hlex.f90.o -c ../src/hlex.f90 -../src/hlex.f90:20:22: - - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/hlex.f90:20:45: - - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) - | 1 -Warning: Unused dummy argument ‘focc’ at (1) [-Wunused-dummy-argument] -../src/hlex.f90:37:30: - - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/hlex.f90:37:25: - - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/hlex.f90:20:47: - - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -[160/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[161/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[162/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[163/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[164/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 -../src/type/molecule.f90:702:16: - - 702 | integer :: i,iat - | 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: - - 204 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:202:32: - - 202 | integer, allocatable :: id(:) - | 1 -Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:204:32: - - 204 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:204:22: - - 204 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:203:54: - - 203 | character(len=symbolLength), allocatable :: sTmp(:) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:610:0: - - 610 | pure function molecular_mass(self) result(molmass) - | -Warning: ‘molecular_mass’ defined but not used [-Wunused-function] -../src/type/molecule.f90:530:63: - - 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: - - 535 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[165/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:149:14: - - 149 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:162:14: - - 162 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:163:16: - - 163 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:175:14: - - 175 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:188:17: - - 188 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:191:22: - - 191 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:221:19: - - 221 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:240:14: - - 240 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:253:14: - - 253 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:254:16: - - 254 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:266:14: - - 266 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:279:17: - - 279 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:282:22: - - 282 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:313:19: - - 313 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:332:14: - - 332 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:345:14: - - 345 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:346:16: - - 346 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:358:14: - - 358 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:371:17: - - 371 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:374:22: - - 374 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:404:19: - - 404 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:423:14: - - 423 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:436:14: - - 436 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:437:16: - - 437 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:449:14: - - 449 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:462:17: - - 462 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:465:22: - - 465 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:116:4: - - 116 | 100 FORMAT('atoms : ',2X,6(4X,I4,2X)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -../src/prmat.f90:503:4: - - 503 | 100 format(' # : ',2x,6(4x,i4,2x)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -../src/prmat.f90:525:4: - - 525 | 100 format(' # : ',2x,6(4x,i4,2x)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -[166/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_api_utils.f90.o -c ../src/api/utils.f90 -../src/api/utils.f90:57:72: - - 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char - | 1 -Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] -[167/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[170/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -7267,144 +7368,79 @@ 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^ note: ‘kl’ was declared here -[168/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: +[171/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 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 ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:1041:38: - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:22: + 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: - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:25: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & + 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:72:36: +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:346:22: - 72 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:884:0: + 346 | real(wp) :: expterm + | 1 +Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:292:34: - 884 | elemental function pair_scale(iat, jat) result(scale) - | -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[169/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[170/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +[172/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[173/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 ../src/io/reader/genformat.f90:45:41: 45 | integer :: error, ndim, ii, jj, jbatch, iline @@ -7425,9 +7461,9 @@ 45 | integer :: error, ndim, ii, jj, jbatch, iline | ^ note: ‘error’ declared here -[171/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[172/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[173/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[174/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[175/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[176/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -7478,84 +7514,13 @@ 152 | real(wp), allocatable :: h(:, :) | ^ note: ‘h’ declared here -[174/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[177/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer.f90.o -c ../src/io/writer.f90 ../src/io/writer.f90:36:66: 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) | 1 Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] -[175/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[176/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[178/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -8251,16 +8216,212 @@ 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[177/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[178/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[179/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[180/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[179/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[180/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[181/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[182/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: 186 | real(wp) :: alpha, zeff, kExp, cutoff2 | 1 Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[181/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[183/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[184/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[185/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[186/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[187/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[188/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[189/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 +../src/generate_wsc.f90:32:24: + + 32 | integer :: ii,jj,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[190/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[191/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -8466,130 +8627,26 @@ 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[182/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[183/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[184/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[185/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[186/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[187/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[188/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[189/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 -../src/xtb/gfn0.f90:792:22: - - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:792:17: - - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:33: - - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:27: - - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:793:27: - - 793 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:767:35: - - 767 | subroutine initCoulomb(self, nShell) - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -[190/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[192/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[191/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: +[193/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 145 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[192/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + 80 | integer, allocatable :: itbl(:) + | 1 +Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] +[194/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[195/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[196/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -8865,129 +8922,33 @@ 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -[193/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 -../src/generate_wsc.f90:32:24: - - 32 | integer :: ii,jj,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[194/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 -../src/gfn_paramset.f90:60:7: - - 60 | use xtb_aoparam, only : kpair - | 1 -Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] -../src/gfn_paramset.f90:47:42: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:34: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:50: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:42: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:34: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:50: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:42: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:34: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:50: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -[195/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[196/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[197/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[198/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - - 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: - - 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: - - 50 | real*8:: b - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:48:20: - - 48 | integer :: bound - | 1 -Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:44:36: - - 44 | integer:: blocksize, batch, dest, nproc - | 1 -Warning: Unused variable ‘dest’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:57:46: +[197/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 57 | integer, allocatable, save :: indizes(:,:) - | 1 -Warning: Unused variable ‘indizes’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:41:15: + 173 | subroutine write_restart_gff(env,fname,nat,version,topo) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:152:27: - 41 | integer:: j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:43:42: + 152 | subroutine writeRestart(env,wfx,fname,gfn_method) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:105:19: - 43 | integer:: aux_occ,aux_virt, loop_count - | 1 -Warning: Unused variable ‘loop_count’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:42:15: + 105 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/restart.f90:32:41: - 42 | integer:: m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[199/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + 32 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:46:19: - 121 | 61 continue - | 1 -Warning: Label 61 at (1) defined but not used [-Wunused-label] -[200/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + 46 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[198/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -9023,33 +8984,33 @@ 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[201/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:152:27: +[199/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 152 | subroutine writeRestart(env,wfx,fname,gfn_method) + 878 | logical :: valShell(0:3) | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:105:19: +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:818:17: - 105 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/restart.f90:32:41: + 818 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:33: - 32 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:46:19: + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:27: - 46 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[202/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + 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] +[200/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: 64 | character*80 atmp1,atmp2,atmp @@ -9060,33 +9021,51 @@ 68 | integer n,idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[203/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[201/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[204/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[202/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 +../src/xtb/gfn0.f90:792:22: + + 792 | integer :: iZp, iSh + | 1 +Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:792:17: + + 792 | integer :: iZp, iSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:33: + + 791 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:27: + + 791 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:793:27: + + 793 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:767:35: + + 767 | subroutine initCoulomb(self, nShell) + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +[203/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[205/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[206/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[207/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - - 63 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] -[208/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[209/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[204/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[205/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -9122,6 +9101,70 @@ 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] +[206/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[207/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[208/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + + 63 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] +[209/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 +../src/gfn_paramset.f90:60:7: + + 60 | use xtb_aoparam, only : kpair + | 1 +Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] +../src/gfn_paramset.f90:47:42: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:34: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:50: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:42: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:34: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:50: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:42: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:34: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:50: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] [210/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: @@ -9148,7 +9191,108 @@ 38 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[211/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[211/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_qpot.f90.o -c ../src/qpot.f90 +../src/qpot.f90:202:48: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/qpot.f90:200:13: + + 200 | logical da + | 1 +Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:27: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:18: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:26: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:23: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:45: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:33: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:30: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:136:18: + + 136 | integer i,j,k,l,n + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:26: + + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] +../src/qpot.f90:26:33: + + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/qpot.f90:29:13: + + 29 | logical ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:22: + + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/qpot.f90:18:29: + + 18 | subroutine qpotini(natoms,iat,xyz) + | 1 +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +../src/qpot.f90:26:22: + + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/qpot.f90:27:26: + + 27 | real(wp) xyzf(3,natoms),rij(3) + | 1 +Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:17: + + 57 | integer n,nn,j,nat,k,nfix + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:23: + + 57 | integer n,nn,j,nat,k,nfix + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/qpot.f90:88:30: + + 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) + | 1 +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +[212/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) @@ -9324,108 +9468,80 @@ 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[212/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_qpot.f90.o -c ../src/qpot.f90 -../src/qpot.f90:202:48: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/qpot.f90:200:13: - - 200 | logical da - | 1 -Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:27: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:18: +[213/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:26: + 325 | subroutine readlog(fname,nat,at,xyz,nstruc) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/readin.f90:336:26: - 201 | integer iat,i,j,k,nn,ni + 336 | real(wp) :: floats(3),f | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:23: - - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:45: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:33: +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/readin.f90:338:18: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:30: + 338 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/readin.f90:338:31: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:136:18: + 338 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] +../src/readin.f90:280:21: - 136 | integer i,j,k,l,n - | 1 + 280 | integer :: i,j,k,l,err + | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:26: - - 28 | character(80) fname,a80 - | 1 -Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] -../src/qpot.f90:26:33: +[214/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 26 | integer i,j,k,nread,at(natoms) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/qpot.f90:29:13: + 141 | 99 ncons = nconsu + | 1 +Warning: Label 99 at (1) defined but not used [-Wunused-label] +../src/shake_module.f90:168:13: - 29 | logical ex + 168 | real(wp) r, dev,dist,denom | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:22: +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:163:18: - 28 | character(80) fname,a80 - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/qpot.f90:18:29: + 163 | real(wp) vel(3) + | 1 +Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:161:20: - 18 | subroutine qpotini(natoms,iat,xyz) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -../src/qpot.f90:26:22: + 161 | real(wp) virsh(3),tstep + | 1 +Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:50:19: - 26 | integer i,j,k,nread,at(natoms) - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/qpot.f90:27:26: + 50 | integer :: nbond + | 1 +Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:93:44: - 27 | real(wp) xyzf(3,natoms),rij(3) - | 1 -Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:17: + 93 | conslistu(2,nconsu) = jmin + | ^ +Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shake_module.f90:53:30: - 57 | integer n,nn,j,nat,k,nfix - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:23: + 53 | integer :: iat,jat,i,j,jmin + | ^ +note: ‘jmin’ was declared here +[215/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 57 | integer n,nn,j,nat,k,nfix - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/qpot.f90:88:30: + 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: - 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[213/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[216/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) @@ -9541,87 +9657,14 @@ 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[214/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readin.f90.o -c ../src/readin.f90 -../src/readin.f90:325:31: - - 325 | subroutine readlog(fname,nat,at,xyz,nstruc) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/readin.f90:336:26: - - 336 | real(wp) :: floats(3),f - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/readin.f90:338:18: - - 338 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/readin.f90:338:31: - - 338 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] -../src/readin.f90:280:21: - - 280 | integer :: i,j,k,l,err - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[215/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_shake_module.f90.o -c ../src/shake_module.f90 -../src/shake_module.f90:141:2: - - 141 | 99 ncons = nconsu - | 1 -Warning: Label 99 at (1) defined but not used [-Wunused-label] -../src/shake_module.f90:168:13: - - 168 | real(wp) r, dev,dist,denom - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:163:18: - - 163 | real(wp) vel(3) - | 1 -Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:161:20: - - 161 | real(wp) virsh(3),tstep - | 1 -Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:50:19: - - 50 | integer :: nbond - | 1 -Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:93:44: - - 93 | conslistu(2,nconsu) = jmin - | ^ -Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shake_module.f90:53:30: - - 53 | integer :: iat,jat,i,j,jmin - | ^ -note: ‘jmin’ was declared here -[216/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 -../src/io/reader/orca.f90:50:41: - - 50 | integer :: error, ndim, ii, jj, jbatch, iline - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/orca.f90:38:47: - - 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] [217/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[218/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[219/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[218/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[219/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 [220/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: @@ -9679,13 +9722,7 @@ 126 | integer :: ii, nn, mm, cc, stat, unit | ^ note: ‘unit’ declared here -[222/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[223/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[222/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) @@ -9721,7 +9758,7 @@ 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ note: ‘xsave’ was declared here -[224/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[223/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) @@ -9747,8 +9784,149 @@ 48 | type(tb_pcem) :: pcem | 1 Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[225/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[226/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[224/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[225/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[226/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[227/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[228/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_splitparam.f90.o -c ../src/splitparam.f90 +../src/splitparam.f90:94:25: + + 94 | subroutine cmafrag(nat,at,xyz,r1,r2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/splitparam.f90:67:18: + + 67 | real(wp) :: r,f,rco + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/splitparam.f90:66:20: + + 66 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[229/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:14: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:16: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:18: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:40:19: + + 40 | integer :: elem,valao + | 1 +Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:16: + + 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: + + 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: + + 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: + + 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: + + 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: + + 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: + + 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: + + 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: + + 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: + + 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: + + 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: + + 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] +[230/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 +../src/axis_trafo.f90:369:5: + + 369 | 80 evec(j,1)=-evec(j,1) + | 1 +Warning: Label 80 at (1) defined but not used [-Wunused-label] +../src/axis_trafo.f90:305:34: + + 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:206:30: + + 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:115:28: + + 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:21:27: + + 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +[231/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scc_core.f90.o -c ../src/scc_core.f90 ../src/scc_core.f90:801:8: 801 | H4 = H @@ -10199,93 +10377,13 @@ 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] -[227/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:14: - - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:16: - - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:18: - - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:40:19: - - 40 | integer :: elem,valao - | 1 -Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:16: - - 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: - - 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: - - 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: - - 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: - - 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: - - 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: - - 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: - - 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: - - 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: - - 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: - - 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: +[232/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 +../src/gfnff/gfnff_qm.f90:22:26: - 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] -[228/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_grad_core.f90.o -c ../src/grad_core.f90 + 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] +[233/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_grad_core.f90.o -c ../src/grad_core.f90 ../src/grad_core.f90:33:41: 33 | integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/) @@ -10331,13 +10429,139 @@ 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] -[229/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 -../src/gfnff/gfnff_qm.f90:22:26: +[234/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:16: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:28: + + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:35:26: + + 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -[230/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:26: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:34: + + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:13: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:20: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:24: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:28: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] +[235/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 +../src/main/geometry.f90:131:16: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:18: + + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:19: + + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:24: + + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:18: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:22: + + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:20: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:22: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:24: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:149:25: + + 149 | real(wp) :: moments(3) + | 1 +Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:18: + + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:23: + + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:462:29: + + 462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/main/geometry.f90:290:18: + + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:290:23: + + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:419:27: + + 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[236/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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)) @@ -10473,13 +10697,330 @@ 55 | integer qloop_count,nf,nsi,nmet,nhi,nhj,ifrag | ^ note: ‘ifrag’ was declared here -[231/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[237/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[232/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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.f90.o -c ../src/xtb/hamiltonian.f90 +[238/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/hessian.F90:515:45: + + 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/hessian.F90:489:11: + + 489 | & env,mol,hbias) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:515:19: + + 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/hessian.F90:515:21: + + 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/hessian.F90:515:23: + + 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/hessian.F90:76:24: + + 76 | type(TRestart) :: chk + | 1 +Warning: Unused variable ‘chk’ declared at (1) [-Wunused-variable] +../src/hessian.F90:80:43: + + 80 | real(wp) :: sum1,sum2,trdip(3),dipole(3) + | 1 +Warning: Unused variable ‘dipole’ declared at (1) [-Wunused-variable] +../src/hessian.F90:78:46: + + 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/hessian.F90:78:42: + + 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘dumi’ declared at (1) [-Wunused-variable] +../src/hessian.F90:79:19: + + 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘dumj’ declared at (1) [-Wunused-variable] +../src/hessian.F90:67:20: + + 67 | real(wp) :: ebias + | 1 +Warning: Unused variable ‘ebias’ declared at (1) [-Wunused-variable] +../src/hessian.F90:66:18: + + 66 | real(wp) :: eel + | 1 +Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] +../src/hessian.F90:113:17: + + 113 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:15: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:33:28: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘etot’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:111:16: + + 111 | logical :: ex,rd + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/hessian.F90:114:46: + + 114 | character(len=:),allocatable :: hname,fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:31: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘gr’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:79:59: + + 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/hessian.F90:79:54: + + 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘hof’ declared at (1) [-Wunused-variable] +../src/hessian.F90:112:17: + + 112 | integer :: ich ! file handle + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/hessian.F90:83:33: + + 83 | integer :: nread,kend,lowmode + | 1 +Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:23: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:89:20: + + 89 | !$ integer :: nproc + | 1 +Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] +../src/hessian.F90:83:20: + + 83 | integer :: nread,kend,lowmode + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/hessian.F90:82:59: + + 82 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj + | 1 +Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] +../src/hessian.F90:78:21: + + 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/hessian.F90:82:62: + + 82 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj + | 1 +Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] +../src/hessian.F90:77:33: + + 77 | type(scc_results) :: sccr,sccl + | 1 +Warning: Unused variable ‘sccl’ declared at (1) [-Wunused-variable] +../src/hessian.F90:81:31: + + 81 | real(wp) :: trpol(3),sl(3,3) + | 1 +Warning: Unused variable ‘sl’ declared at (1) [-Wunused-variable] +../src/hessian.F90:80:19: + + 80 | real(wp) :: sum1,sum2,trdip(3),dipole(3) + | 1 +Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] +../src/hessian.F90:78:37: + + 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/hessian.F90:78:34: + + 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/hessian.F90:109:26: + + 109 | type(TMolecule) :: tmol + | 1 +Warning: Unused variable ‘tmol’ declared at (1) [-Wunused-variable] +../src/hessian.F90:81:23: + + 81 | real(wp) :: trpol(3),sl(3,3) + | 1 +Warning: Unused variable ‘trpol’ declared at (1) [-Wunused-variable] +../src/hessian.F90:79:26: + + 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/hessian.F90:79:29: + + 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/hessian.F90:78:31: + + 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] +../src/hessian.F90:621:17: + + 621 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.offset’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:618:37: + + 618 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:621:17: + + 621 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:618:37: + + 618 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:621:17: + + 621 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:618:37: + + 618 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:621:17: + + 621 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:618:37: + + 618 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:621:17: + + 621 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:618:37: + + 618 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:251:29: + + 251 | do a = nonfrozh+1,mol%n + | ^ +Warning: ‘nonfrozh’ may be used uninitialized [-Wmaybe-uninitialized] +../src/hessian.F90:84:23: + + 84 | integer :: nonfrozh,izero(6) + | ^ +note: ‘nonfrozh’ was declared here +[239/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[240/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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.f90.o -c ../src/xtb/hamiltonian.f90 ../src/xtb/hamiltonian.f90:612:49: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est @@ -11145,188 +11686,78 @@ 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^ note: ‘stmp’ was declared here -[233/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - - 291 | rklmo(1:3,i)=ecent(i,1:3) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/local.f90:292:19: - - 292 | rklmo( 4,i)=ecent(i, 4) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/local.f90:293:19: - - 293 | rklmo( 5,i)=real(jdum) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/local.f90:454:28: - - 454 | rklmo(1:3,n+k)= dtot(1:3) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/local.f90:469:28: - - 469 | rklmo(1:3,n+k)= dtot(1:3) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/local.f90:807:12: - - 807 | integer i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/local.f90:807:14: - - 807 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/local.f90:68:29: - - 68 | real(wp) :: praxis(3,3),aa,bb,cc - | 1 -Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] -../src/local.f90:69:28: - - 69 | character(len=80) :: atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/local.f90:68:32: +[241/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 68 | real(wp) :: praxis(3,3),aa,bb,cc - | 1 -Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] -../src/local.f90:68:35: + 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: - 68 | real(wp) :: praxis(3,3),aa,bb,cc - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/local.f90:66:25: + 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: - 66 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) - | 1 -Warning: Unused variable ‘det’ declared at (1) [-Wunused-variable] -../src/local.f90:20:72: + 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: - 20 | subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis) - | 1 -Warning: Unused dummy argument ‘gbsa’ at (1) [-Wunused-dummy-argument] -../src/local.f90:62:47: + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:495:47: - 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + 495 | & sinphi,cosphi,onenner,thab,thbc,& | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/local.f90:62:29: - - 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘imo1’ declared at (1) [-Wunused-variable] -../src/local.f90:62:34: - - 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘imo2’ declared at (1) [-Wunused-variable] -../src/local.f90:57:33: - - 57 | integer, allocatable :: ind(:) - | 1 -Warning: Unused variable ‘ind’ declared at (1) [-Wunused-variable] -../src/local.f90:73:34: - - 73 | integer LWORK,IWORK,LIWORK,INFO - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/local.f90:61:46: - - 61 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) - | 1 -Warning: Unused variable ‘isc’ declared at (1) [-Wunused-variable] -../src/local.f90:61:50: - - 61 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) - | 1 -Warning: Unused variable ‘iso’ declared at (1) [-Wunused-variable] -../src/local.f90:62:39: - - 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘iso1’ declared at (1) [-Wunused-variable] -../src/local.f90:62:44: - - 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘iso2’ declared at (1) [-Wunused-variable] -../src/local.f90:73:22: - - 73 | integer LWORK,IWORK,LIWORK,INFO - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/local.f90:62:17: - - 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘lamdu1’ declared at (1) [-Wunused-variable] -../src/local.f90:62:24: - - 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘lamdu2’ declared at (1) [-Wunused-variable] -../src/local.f90:73:29: +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:500:52: - 73 | integer LWORK,IWORK,LIWORK,INFO - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/local.f90:73:16: + 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:653:15: - 73 | integer LWORK,IWORK,LIWORK,INFO - | 1 -Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] -../src/local.f90:64:43: + 653 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/constr.f90:653:19: - 64 | integer i1,i2,i3,is3,ipi,piset(nat),ncyc,j1,j2,smo,pmo,nl,nm,nr - | 1 -Warning: Unused variable ‘ncyc’ declared at (1) [-Wunused-variable] -../src/local.f90:41:36: + 653 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:654:31: - 41 | real(wp),allocatable :: oc(:,:,:) - | 1 -Warning: Unused variable ‘oc’ declared at (1) [-Wunused-variable] -../src/local.f90:68:26: + 654 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:26: - 68 | real(wp) :: praxis(3,3),aa,bb,cc + 87 | real(wp) phi,valijkl,a1,a2 | 1 -Warning: Unused variable ‘praxis’ declared at (1) [-Wunused-variable] -../src/local.f90:44:36: +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:29: - 44 | real(wp),allocatable :: qua (:,:) - | 1 -Warning: Unused variable ‘qua’ declared at (1) [-Wunused-variable] -../src/local.f90:67:51: + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:23: - 67 | real(wp) :: elumo,ehomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/local.f90:67:54: + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] +../src/constr.f90:777:27: - 67 | real(wp) :: elumo,ehomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/local.f90:53:32: + 777 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:777:32: - 53 | real(wp),allocatable :: rr(:) + 777 | & vecnorm,rkjn,rljn,rnn,rvn | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/local.f90:66:72: - - 66 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/local.f90:55:38: - - 55 | real(wp),allocatable :: xyztmp(:,:) - | 1 -Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] -[234/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +[242/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -11657,188 +12088,891 @@ 1065 | subroutine dtrf_gpu(s,li,lj) | ^ Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] -[235/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[236/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: +[243/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 151 | integer ( kind = 4 ) info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -[237/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + 291 | rklmo(1:3,i)=ecent(i,1:3) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/local.f90:292:19: - 94 | subroutine cmafrag(nat,at,xyz,r1,r2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/splitparam.f90:67:18: + 292 | rklmo( 4,i)=ecent(i, 4) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/local.f90:293:19: - 67 | real(wp) :: r,f,rco - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/splitparam.f90:66:20: + 293 | rklmo( 5,i)=real(jdum) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/local.f90:454:28: - 66 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[238/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + 454 | rklmo(1:3,n+k)= dtot(1:3) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/local.f90:469:28: - 131 | integer :: i,j,k,l,m - | 1 + 469 | rklmo(1:3,n+k)= dtot(1:3) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/local.f90:807:12: + + 807 | integer i,j + | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:18: +../src/local.f90:807:14: - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:19: + 807 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/local.f90:68:29: - 133 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:24: + 68 | real(wp) :: praxis(3,3),aa,bb,cc + | 1 +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/local.f90:69:28: - 133 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:18: + 69 | character(len=80) :: atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/local.f90:68:32: - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:22: + 68 | real(wp) :: praxis(3,3),aa,bb,cc + | 1 +Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] +../src/local.f90:68:35: - 132 | integer :: iat,jat + 68 | real(wp) :: praxis(3,3),aa,bb,cc + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/local.f90:66:25: + + 66 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) + | 1 +Warning: Unused variable ‘det’ declared at (1) [-Wunused-variable] +../src/local.f90:20:72: + + 20 | subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis) + | 1 +Warning: Unused dummy argument ‘gbsa’ at (1) [-Wunused-dummy-argument] +../src/local.f90:62:47: + + 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/local.f90:62:29: + + 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘imo1’ declared at (1) [-Wunused-variable] +../src/local.f90:62:34: + + 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘imo2’ declared at (1) [-Wunused-variable] +../src/local.f90:57:33: + + 57 | integer, allocatable :: ind(:) + | 1 +Warning: Unused variable ‘ind’ declared at (1) [-Wunused-variable] +../src/local.f90:73:34: + + 73 | integer LWORK,IWORK,LIWORK,INFO + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/local.f90:61:46: + + 61 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) + | 1 +Warning: Unused variable ‘isc’ declared at (1) [-Wunused-variable] +../src/local.f90:61:50: + + 61 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) + | 1 +Warning: Unused variable ‘iso’ declared at (1) [-Wunused-variable] +../src/local.f90:62:39: + + 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘iso1’ declared at (1) [-Wunused-variable] +../src/local.f90:62:44: + + 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘iso2’ declared at (1) [-Wunused-variable] +../src/local.f90:73:22: + + 73 | integer LWORK,IWORK,LIWORK,INFO | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:20: +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/local.f90:62:17: - 131 | integer :: i,j,k,l,m - | 1 + 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘lamdu1’ declared at (1) [-Wunused-variable] +../src/local.f90:62:24: + + 62 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘lamdu2’ declared at (1) [-Wunused-variable] +../src/local.f90:73:29: + + 73 | integer LWORK,IWORK,LIWORK,INFO + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/local.f90:73:16: + + 73 | integer LWORK,IWORK,LIWORK,INFO + | 1 +Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] +../src/local.f90:64:43: + + 64 | integer i1,i2,i3,is3,ipi,piset(nat),ncyc,j1,j2,smo,pmo,nl,nm,nr + | 1 +Warning: Unused variable ‘ncyc’ declared at (1) [-Wunused-variable] +../src/local.f90:41:36: + + 41 | real(wp),allocatable :: oc(:,:,:) + | 1 +Warning: Unused variable ‘oc’ declared at (1) [-Wunused-variable] +../src/local.f90:68:26: + + 68 | real(wp) :: praxis(3,3),aa,bb,cc + | 1 +Warning: Unused variable ‘praxis’ declared at (1) [-Wunused-variable] +../src/local.f90:44:36: + + 44 | real(wp),allocatable :: qua (:,:) + | 1 +Warning: Unused variable ‘qua’ declared at (1) [-Wunused-variable] +../src/local.f90:67:51: + + 67 | real(wp) :: elumo,ehomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/local.f90:67:54: + + 67 | real(wp) :: elumo,ehomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/local.f90:53:32: + + 53 | real(wp),allocatable :: rr(:) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/local.f90:66:72: + + 66 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/local.f90:55:38: + + 55 | real(wp),allocatable :: xyztmp(:,:) + | 1 +Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] +[244/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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/main/geometry.f90:131:22: +../src/pocketscan.f90:234:30: - 131 | integer :: i,j,k,l,m + 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 ‘l’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:24: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[245/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 131 | integer :: i,j,k,l,m + 879 | integer function irand(n) + | +Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +../src/dynamic.f90:789:3: + + 789 | 20 call ekinet(n,velo,mass,edum) + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/dynamic.f90:883:9: + + 883 | irand=n*x + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:247:10: + + 247 | cdump0=set%dump_md/set%tstep_md ! scoord + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:248:12: + + 248 | dumpstep=set%dump_md2/set%tstep_md ! xyz + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:271:8: + + 271 | nmax=tmax*1000/tstep0 + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:272:24: + + 272 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:149:25: +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:881:14: - 149 | real(wp) :: moments(3) - | 1 -Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:18: + 881 | real x,ranf + | 1 +Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:846:35: - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:23: + 846 | integer, allocatable :: iseed(:) + | 1 +Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:845:14: - 323 | integer :: imax,imin + 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 ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:462:29: +Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:716:26: - 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: + 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: - 290 | integer :: imax,imin + 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 ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:290:23: +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:175:24: - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:419:27: + 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: - 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[239/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + 181 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:201:19: - 369 | 80 evec(j,1)=-evec(j,1) - | 1 -Warning: Label 80 at (1) defined but not used [-Wunused-label] -../src/axis_trafo.f90:305:34: + 201 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:199:40: - 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) + 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 dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:206:30: +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:183:31: - 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: + 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: - 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) + 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 +[246/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:21:27: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:160:21: - 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -[240/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: + 160 | real(wp) :: dum(3),rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:22: - 34 | integer nm,ij,m,iat,jat, nsel + 161 | real(wp) :: x,y,z,f,rr,r | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:16: +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:16: - 34 | integer nm,ij,m,iat,jat, nsel + 161 | real(wp) :: x,y,z,f,rr,r | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:28: +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:18: - 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: + 161 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:161:20: - 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij + 161 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +[247/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/stm.f:226:38: + + 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/stm.f:226:42: + + 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] +../src/stm.f:207:42: + + 207 | subroutine densints(n,nbf,xyz,intcut,point,pthr,P, + | 1 +Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] +../src/stm.f:224:21: + + 224 | integer i,j,k,l,iprimcount,jprimcount,ppp + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/stm.f:225:45: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/stm.f:225:48: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/stm.f:225:40: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/stm.f:225:42: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/stm.f:225:51: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/stm.f:225:54: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/stm.f:227:26: + + 227 | real(wp) tt1,ttt,thr,cce,pthr2 | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:26: +Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] +../src/stm.f:25:36: - 34 | integer nm,ij,m,iat,jat, nsel + 25 | subroutine stmpic(n,nmo,nbf,at,xyz,C,efermi,emo,basis) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/stm.f:40:61: + + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] +../src/stm.f:46:28: + + 46 | integer i,j,k,l,m,done,mprim,npp,ind1,ind2,np,m1,m2,m3 + | 1 +Warning: Unused variable ‘done’ declared at (1) [-Wunused-variable] +../src/stm.f:40:26: + + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:34: +Warning: Unused variable ‘rx’ declared at (1) [-Wunused-variable] +../src/stm.f:40:29: - 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: + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘ry’ declared at (1) [-Wunused-variable] +../src/stm.f:40:32: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:20: + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘rz’ declared at (1) [-Wunused-variable] +../src/stm.f:40:44: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:24: + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/stm.f:40:47: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:28: + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/stm.f:40:50: - 31 | real*8 brad,r,xxx,yyy,zzz,avv + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/stm.f:40:53: + + 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] +[248/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[249/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) + | 1 +Warning: Unused dummy argument ‘width’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:507:36: + + 507 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:438:40: + + 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:457:17: + + 457 | integer :: i,j,err + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:460:39: + + 460 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:438:46: + + 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:438:52: + + 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:346:42: + + 346 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:373:19: + + 373 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:377:19: + + 377 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:374:25: + + 374 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:346:63: + + 346 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:296:17: + + 296 | integer :: i,j,err + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:299:39: + + 299 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:67:28: + + 67 | character(len=5) :: chdum | 1 -Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] -[241/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:385:46: + + 385 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:385:23: + + 385 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:385:52: + + 385 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:370:36: + + 370 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:370:25: + + 370 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:302:32: + + 302 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:302:35: + + 302 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:302:38: + + 302 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:180:26: + + 180 | character(len=255) atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:166:88: + + 166 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv) + | 1 +Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:166:46: + + 166 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv) + | 1 +Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:166:52: + + 166 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv) + | 1 +Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:101:19: + + 101 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:105:19: + + 105 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:102:25: + + 102 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:74:63: + + 74 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +[251/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) = [& @@ -12304,324 +13438,142 @@ 900 | pure elemental function early3d(i) result(bool) | Warning: ‘early3d’ defined but not used [-Wunused-function] -[242/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: +[252/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 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: + 185 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:185:27: - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:276:16: + 185 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:69:44: - 276 | real(wp) :: r,sum3(3),one - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:106:21: + 69 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:96:21: - 106 | subroutine bzmat(n,at,xyzin,bmat) + 96 | integer :: i, ich | 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: +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/driver.f90:97:26: - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + 97 | integer :: mode_sp_run = 1 | 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] -[243/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/hessian.F90:515:45: +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/driver.f90:69:65: - 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/hessian.F90:489:11: + 69 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:57:42: - 489 | & env,mol,hbias) - | 1 + 57 | subroutine newDriverCalculator(self, env, ext) + | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:515:19: - - 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/hessian.F90:515:21: - - 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/hessian.F90:515:23: - - 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/hessian.F90:76:24: +../src/extern/driver.f90:123:13: - 76 | type(TRestart) :: chk - | 1 -Warning: Unused variable ‘chk’ declared at (1) [-Wunused-variable] -../src/hessian.F90:80:43: + 123 | if (.not. cache) then + | ^ +Warning: ‘cache’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/driver.f90:100:20: - 80 | real(wp) :: sum1,sum2,trdip(3),dipole(3) - | 1 -Warning: Unused variable ‘dipole’ declared at (1) [-Wunused-variable] -../src/hessian.F90:78:46: + 100 | logical :: cache, exist + | ^ +note: ‘cache’ was declared here +[253/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/hessian.F90:78:42: + 296 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:272:52: - 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘dumi’ declared at (1) [-Wunused-variable] -../src/hessian.F90:79:19: + 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: - 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + 181 | logical :: inmol | 1 -Warning: Unused variable ‘dumj’ declared at (1) [-Wunused-variable] -../src/hessian.F90:67:20: - - 67 | real(wp) :: ebias - | 1 -Warning: Unused variable ‘ebias’ declared at (1) [-Wunused-variable] -../src/hessian.F90:66:18: - - 66 | real(wp) :: eel - | 1 -Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] -../src/hessian.F90:113:17: - - 113 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/hessian.F90:33:15: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:33:28: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘etot’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:111:16: - - 111 | logical :: ex,rd - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/hessian.F90:114:46: - - 114 | character(len=:),allocatable :: hname,fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/hessian.F90:33:31: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘gr’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:79:59: - - 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] -../src/hessian.F90:79:54: - - 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘hof’ declared at (1) [-Wunused-variable] -../src/hessian.F90:112:17: - - 112 | integer :: ich ! file handle - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/hessian.F90:83:33: - - 83 | integer :: nread,kend,lowmode - | 1 -Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] -../src/hessian.F90:33:23: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:89:20: +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/gfnff/calculator.f90:179:25: - 89 | !$ integer :: nproc - | 1 -Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] -../src/hessian.F90:83:20: + 179 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/gfnff/calculator.f90:138:63: - 83 | integer :: nread,kend,lowmode - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/hessian.F90:82:59: + 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: - 82 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj - | 1 -Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] -../src/hessian.F90:78:21: + 92 | logical :: exist, okbas + | 1 +Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] +[254/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/hessian.F90:82:62: + 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: - 82 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas | 1 -Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] -../src/hessian.F90:77:33: - - 77 | type(scc_results) :: sccr,sccl - | 1 -Warning: Unused variable ‘sccl’ declared at (1) [-Wunused-variable] -../src/hessian.F90:81:31: - - 81 | real(wp) :: trpol(3),sl(3,3) - | 1 -Warning: Unused variable ‘sl’ declared at (1) [-Wunused-variable] -../src/hessian.F90:80:19: - - 80 | real(wp) :: sum1,sum2,trdip(3),dipole(3) - | 1 -Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] -../src/hessian.F90:78:37: - - 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/hessian.F90:78:34: - - 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/hessian.F90:109:26: +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +[255/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 109 | type(TMolecule) :: tmol - | 1 -Warning: Unused variable ‘tmol’ declared at (1) [-Wunused-variable] -../src/hessian.F90:81:23: + 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: - 81 | real(wp) :: trpol(3),sl(3,3) - | 1 -Warning: Unused variable ‘trpol’ declared at (1) [-Wunused-variable] -../src/hessian.F90:79:26: + 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: - 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/hessian.F90:79:29: - - 79 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/hessian.F90:78:31: - - 78 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] -../src/hessian.F90:621:17: - - 621 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.offset’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:618:37: - - 618 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:621:17: - - 621 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:618:37: - - 618 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:621:17: - - 621 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:618:37: - - 618 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:621:17: +Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] +../src/thermo.f90:80:36: - 621 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:618:37: + 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: - 618 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:621:17: + 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: - 621 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:618:37: + 120 | real(wp) :: wofrot,RT + | 1 +Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:37: - 618 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:251:29: + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:32: - 251 | do a = nonfrozh+1,mol%n - | ^ -Warning: ‘nonfrozh’ may be used uninitialized [-Wmaybe-uninitialized] -../src/hessian.F90:84:23: + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:35:37: - 84 | integer :: nonfrozh,izero(6) - | ^ -note: ‘nonfrozh’ was declared here -[244/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 + 35 | integer,allocatable :: ictdum(:,:) + | 1 +Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] +[256/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[257/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -13762,911 +14714,12 @@ 197 | real(wp) :: test(1) | 1 Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] -[245/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_constr.f90.o -c ../src/constr.f90 -../src/constr.f90:174:13: - - 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/constr.f90:174:60: - - 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 - | 1 -Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] -../src/constr.f90:173:66: - - 173 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d - | 1 -Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] -../src/constr.f90:495:42: - - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/constr.f90:495:47: - - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:500:52: - - 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz - | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -../src/constr.f90:653:15: - - 653 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/constr.f90:653:19: - - 653 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:654:31: - - 654 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& - | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:26: - - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:29: - - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:23: - - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] -../src/constr.f90:777:27: - - 777 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/constr.f90:777:32: - - 777 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -[246/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[247/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[248/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - - 879 | integer function irand(n) - | -Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -../src/dynamic.f90:789:3: - - 789 | 20 call ekinet(n,velo,mass,edum) - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/dynamic.f90:883:9: - - 883 | irand=n*x - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:247:10: - - 247 | cdump0=set%dump_md/set%tstep_md ! scoord - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:248:12: - - 248 | dumpstep=set%dump_md2/set%tstep_md ! xyz - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:271:8: - - 271 | nmax=tmax*1000/tstep0 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:272:24: - - 272 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:881:14: - - 881 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:846:35: - - 846 | integer, allocatable :: iseed(:) - | 1 -Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:845:14: - - 845 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:842:14: - - 842 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:819:40: - - 819 | character(len=:),allocatable :: fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:771:23: - - 771 | integer iat(n),nh,i,j - | 1 -Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:716:26: - - 716 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) - | 1 -Warning: Unused dummy argument ‘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 -[249/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/stm.f:226:38: - - 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/stm.f:226:42: - - 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] -../src/stm.f:207:42: - - 207 | subroutine densints(n,nbf,xyz,intcut,point,pthr,P, - | 1 -Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] -../src/stm.f:224:21: - - 224 | integer i,j,k,l,iprimcount,jprimcount,ppp - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/stm.f:225:45: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/stm.f:225:48: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/stm.f:225:40: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/stm.f:225:42: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/stm.f:225:51: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/stm.f:225:54: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/stm.f:227:26: - - 227 | real(wp) tt1,ttt,thr,cce,pthr2 - | 1 -Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -../src/stm.f:25:36: - - 25 | subroutine stmpic(n,nmo,nbf,at,xyz,C,efermi,emo,basis) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/stm.f:40:61: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] -../src/stm.f:46:28: - - 46 | integer i,j,k,l,m,done,mprim,npp,ind1,ind2,np,m1,m2,m3 - | 1 -Warning: Unused variable ‘done’ declared at (1) [-Wunused-variable] -../src/stm.f:40:26: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘rx’ declared at (1) [-Wunused-variable] -../src/stm.f:40:29: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘ry’ declared at (1) [-Wunused-variable] -../src/stm.f:40:32: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘rz’ declared at (1) [-Wunused-variable] -../src/stm.f:40:44: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/stm.f:40:47: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/stm.f:40:50: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/stm.f:40:53: - - 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] -[250/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:385:46: - - 385 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:385:23: - - 385 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:385:52: - - 385 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:370:36: - - 370 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:370:25: - - 370 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:302:32: - - 302 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:302:35: - - 302 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:302:38: - - 302 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:180:26: - - 180 | character(len=255) atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:166:88: - - 166 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv) - | 1 -Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:166:46: - - 166 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv) - | 1 -Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:166:52: - - 166 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv) - | 1 -Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:101:19: - - 101 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:105:19: - - 105 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:102:25: - - 102 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:74:63: - - 74 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -[252/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) - | 1 -Warning: Unused dummy argument ‘width’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:507:36: - - 507 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:438:40: - - 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:457:17: - - 457 | integer :: i,j,err - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:460:39: - - 460 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:438:46: - - 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:438:52: - - 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:346:42: - - 346 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:373:19: - - 373 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:377:19: - - 377 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:374:25: - - 374 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:346:63: - - 346 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:296:17: +[258/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: - 296 | integer :: i,j,err + 137 | integer :: iat, neigh | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:299:39: - - 299 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:67:28: - - 67 | character(len=5) :: chdum - | 1 -Warning: Unused variable ‘chdum’ declared at (1) [-Wunused-variable] -[253/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 -../src/extern/driver.f90:185:38: - - 185 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:185:27: - - 185 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:69:44: - - 69 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:96:21: - - 96 | integer :: i, ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/driver.f90:97:26: - - 97 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/driver.f90:69:65: - - 69 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:57:42: - - 57 | subroutine newDriverCalculator(self, env, ext) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:123:13: - - 123 | if (.not. cache) then - | ^ -Warning: ‘cache’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/driver.f90:100:20: - - 100 | logical :: cache, exist - | ^ -note: ‘cache’ was declared here -[254/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[255/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 -../src/xtb/calculator.f90:390:47: - - 390 | subroutine print_gfn2_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:371:47: - - 371 | subroutine print_gfn1_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:354:53: - - 354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:354:47: - - 354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/xtb/calculator.f90:238:19: - - 238 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/xtb/calculator.f90:236:25: - - 236 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -[256/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) & - | 1 -Warning: Variable ‘verbosity’ at (1) is a dummy argument of the BIND(C) procedure ‘setverbosity_api’ but may not be C interoperable [-Wc-binding-type] -../src/api/environment.f90:99:33: - - 99 | end function checkEnvironment_api - | ^ -Warning: ‘status’ may be used uninitialized [-Wmaybe-uninitialized] -../src/api/environment.f90:80:50: - - 80 | function checkEnvironment_api(venv) result(status) & - | ^ -note: ‘status’ was declared here -[257/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[258/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] [259/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: @@ -14943,71 +14996,13 @@ 113 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[260/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[261/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[262/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_thermo.f90.o -c ../src/thermo.f90 -../src/thermo.f90:254:72: - - 254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, & - | 1 -Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] -../src/thermo.f90:304:43: - - 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot - | 1 -Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:26: - - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] -../src/thermo.f90:80:36: - - 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) - | 1 -Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] -../src/thermo.f90:116:43: - - 116 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot - | 1 -Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] -../src/thermo.f90:120:24: - - 120 | real(wp) :: wofrot,RT - | 1 -Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:37: - - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:32: - - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:35:37: - - 35 | integer,allocatable :: ictdum(:,:) - | 1 -Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] -[263/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[260/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[264/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[261/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -15368,13 +15363,7 @@ 435 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[265/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[266/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[262/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 ../src/wrgbw.f90:167:18: 167 | ptr_geometry = size_info + ptr_info @@ -15385,7 +15374,313 @@ 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount | 1 Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[267/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[263/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 +../src/xtb/calculator.f90:390:47: + + 390 | subroutine print_gfn2_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:371:47: + + 371 | subroutine print_gfn1_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:354:53: + + 354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:354:47: + + 354 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/xtb/calculator.f90:238:19: + + 238 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/xtb/calculator.f90:236:25: + + 236 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +[264/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[265/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) & + | 1 +Warning: Variable ‘verbosity’ at (1) is a dummy argument of the BIND(C) procedure ‘setverbosity_api’ but may not be C interoperable [-Wc-binding-type] +../src/api/environment.f90:99:33: + + 99 | end function checkEnvironment_api + | ^ +Warning: ‘status’ may be used uninitialized [-Wmaybe-uninitialized] +../src/api/environment.f90:80:50: + + 80 | function checkEnvironment_api(venv) result(status) & + | ^ +note: ‘status’ was declared here +[266/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[267/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[268/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[269/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] +[270/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[271/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 +../src/zmatpr.f90:29:17: + + 29 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[272/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 +../src/wrmodef.f90:37:37: + + 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + | 1 +Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:37:40: + + 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + | 1 +Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:30:21: + + 30 | real(wp) :: norm,w + | 1 +Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:18:37: + + 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) + | 1 +Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] +[273/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[274/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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) @@ -15656,219 +15951,7 @@ 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] -[268/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[269/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[270/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[275/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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: 713 | integer, allocatable :: at(:) @@ -15945,48 +16028,8 @@ | ^ Warning: ‘bonded.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] ../src/oniom.f90:474:39: Warning: ‘bonded.offset’ may be used uninitialized [-Wmaybe-uninitialized] -[271/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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_setup.f90.o -c ../src/main/setup.f90 -[272/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 -../src/wrmodef.f90:37:37: - - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 - | 1 -Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:37:40: - - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 - | 1 -Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:30:21: - - 30 | real(wp) :: norm,w - | 1 -Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:18:37: - - 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) - | 1 -Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] -[273/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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_defaults.f90.o -c ../src/main/defaults.f90 -[274/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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] -[275/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 -[276/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 -../src/zmatpr.f90:29:17: - - 29 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[277/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[276/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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_setup.f90.o -c ../src/main/setup.f90 +[277/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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_defaults.f90.o -c ../src/main/defaults.f90 [278/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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_calculator.f90.o -c ../src/api/calculator.f90 [279/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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_interface.f90.o -c ../src/api/interface.f90 [280/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_relaxation_engine.f90.o -c ../src/relaxation_engine.f90 @@ -16086,7 +16129,43 @@ | ^ note: ‘pr’ declared here [281/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_geoopt_driver.f90.o -c ../src/geoopt_driver.f90 -[282/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_getkopt.f90.o -c ../src/getkopt.f90 +[282/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mdoptim.f90.o -c ../src/mdoptim.f90 +../src/mdoptim.f90:55:16: + + 55 | real(wp) :: e,angtoau + | 1 +Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] +../src/mdoptim.f90:40:46: + + 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/mdoptim.f90:59:13: + + 59 | logical ex, fail + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/mdoptim.f90:48:20: + + 48 | integer :: icall,maxiter + | 1 +Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] +../src/mdoptim.f90:40:55: + + 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/mdoptim.f90:57:30: + + 57 | integer i,j,iz1,iz2,nall,ol + | 1 +Warning: Unused variable ‘ol’ declared at (1) [-Wunused-variable] +../src/mdoptim.f90:52:27: + + 52 | type(scc_results) :: res + | 1 +Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] +[283/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_getkopt.f90.o -c ../src/getkopt.f90 ../src/getkopt.f90:112:43: 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& @@ -16117,7 +16196,7 @@ 62 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[283/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 +[284/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/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 @@ -16138,42 +16217,6 @@ 59 | integer :: ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[284/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mdoptim.f90.o -c ../src/mdoptim.f90 -../src/mdoptim.f90:55:16: - - 55 | real(wp) :: e,angtoau - | 1 -Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] -../src/mdoptim.f90:40:46: - - 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/mdoptim.f90:59:13: - - 59 | logical ex, fail - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/mdoptim.f90:48:20: - - 48 | integer :: icall,maxiter - | 1 -Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] -../src/mdoptim.f90:40:55: - - 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/mdoptim.f90:57:30: - - 57 | integer i,j,iz1,iz2,nall,ol - | 1 -Warning: Unused variable ‘ol’ declared at (1) [-Wunused-variable] -../src/mdoptim.f90:52:27: - - 52 | type(scc_results) :: res - | 1 -Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] [285/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scan_driver.f90.o -c ../src/scan_driver.f90 ../src/scan_driver.f90:55:20: @@ -16646,16 +16689,10 @@ [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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90 [291/299] cc -o libxtb.so.6.5.1 libxtb.so.6.5.1.p/src_api_calculator.f90.o libxtb.so.6.5.1.p/src_api_environment.f90.o libxtb.so.6.5.1.p/src_api_molecule.f90.o libxtb.so.6.5.1.p/src_api_interface.f90.o libxtb.so.6.5.1.p/src_api_results.f90.o libxtb.so.6.5.1.p/src_api_utils.f90.o libxtb.so.6.5.1.p/src_api_version.f90.o libxtb.so.6.5.1.p/src_coulomb_ewald.f90.o libxtb.so.6.5.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.5.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.5.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.5.1.p/src_disp_dftd3.f.o libxtb.so.6.5.1.p/src_disp_dftd3.f90.o libxtb.so.6.5.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.5.1.p/src_disp_dftd4.F90.o libxtb.so.6.5.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.5.1.p/src_disp_encharges.f90.o libxtb.so.6.5.1.p/src_disp_ncoord.f90.o libxtb.so.6.5.1.p/src_extern_driver.f90.o libxtb.so.6.5.1.p/src_extern_mopac.f90.o libxtb.so.6.5.1.p/src_extern_orca.f90.o libxtb.so.6.5.1.p/src_extern_turbomole.f90.o libxtb.so.6.5.1.p/src_freq_io.f90.o libxtb.so.6.5.1.p/src_freq_project.f90.o libxtb.so.6.5.1.p/src_freq_utils.f90.o libxtb.so.6.5.1.p/src_gfnff_calculator.f90.o libxtb.so.6.5.1.p/src_gfnff_data.f90.o libxtb.so.6.5.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.5.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.5.1.p/src_gfnff_generator.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.5.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.5.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.5.1.p/src_gfnff_math.f.o libxtb.so.6.5.1.p/src_gfnff_mrec.f90.o libxtb.so.6.5.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.5.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.5.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.5.1.p/src_gfnff_topology.f90.o libxtb.so.6.5.1.p/src_io_reader_genformat.f90.o libxtb.so.6.5.1.p/src_io_reader_orca.f90.o libxtb.so.6.5.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.5.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.5.1.p/src_io_writer_orca.f90.o libxtb.so.6.5.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.5.1.p/src_io_reader.f90.o libxtb.so.6.5.1.p/src_io_writer.f90.o libxtb.so.6.5.1.p/src_main_defaults.f90.o libxtb.so.6.5.1.p/src_main_geometry.f90.o libxtb.so.6.5.1.p/src_main_json.f90.o libxtb.so.6.5.1.p/src_main_property.F90.o libxtb.so.6.5.1.p/src_main_setup.f90.o libxtb.so.6.5.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.5.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.5.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.5.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.5.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.5.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.5.1.p/src_mctc_accuracy.f90.o libxtb.so.6.5.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.5.1.p/src_mctc_chartools.f90.o libxtb.so.6.5.1.p/src_mctc_convert.f90.o libxtb.so.6.5.1.p/src_mctc_filetypes.f90.o libxtb.so.6.5.1.p/src_mctc_io.f90.o libxtb.so.6.5.1.p/src_mctc_math.f90.o libxtb.so.6.5.1.p/src_mctc_namegen.f90.o libxtb.so.6.5.1.p/src_mctc_resize.f90.o libxtb.so.6.5.1.p/src_mctc_runtypes.f90.o libxtb.so.6.5.1.p/src_mctc_search.f90.o libxtb.so.6.5.1.p/src_mctc_sort.f90.o libxtb.so.6.5.1.p/src_mctc_symbols.f90.o libxtb.so.6.5.1.p/src_mctc_systools.F90.o libxtb.so.6.5.1.p/src_mctc_thresholds.f90.o libxtb.so.6.5.1.p/src_mctc_version.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.5.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.5.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.5.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.5.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.5.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.5.1.p/src_mctc_param_pse.f90.o libxtb.so.6.5.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.5.1.p/src_mctc_linalg.f90.o libxtb.so.6.5.1.p/src_mctc_lapack.f90.o libxtb.so.6.5.1.p/src_mctc_blas.f90.o libxtb.so.6.5.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.5.1.p/src_mctc_error.f90.o libxtb.so.6.5.1.p/src_mctc_signal.c.o libxtb.so.6.5.1.p/src_param_atomicmass.f90.o libxtb.so.6.5.1.p/src_param_atomicrad.f90.o libxtb.so.6.5.1.p/src_param_covalentradd3.f90.o libxtb.so.6.5.1.p/src_param_paulingen.f90.o libxtb.so.6.5.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.5.1.p/src_param_vdwradd3.f90.o libxtb.so.6.5.1.p/src_type_anc.f90.o libxtb.so.6.5.1.p/src_type_atomlist.f90.o libxtb.so.6.5.1.p/src_type_basisset.f90.o libxtb.so.6.5.1.p/src_type_buffer.f90.o libxtb.so.6.5.1.p/src_type_calculator.f90.o libxtb.so.6.5.1.p/src_type_coulomb.f90.o libxtb.so.6.5.1.p/src_type_data.f90.o libxtb.so.6.5.1.p/src_type_dispersion_model.f90.o libxtb.so.6.5.1.p/src_type_environment.f90.o libxtb.so.6.5.1.p/src_type_fragments.f90.o libxtb.so.6.5.1.p/src_type_identitymap.f90.o libxtb.so.6.5.1.p/src_type_iohandler.f90.o libxtb.so.6.5.1.p/src_type_molecule.f90.o libxtb.so.6.5.1.p/src_type_neighbourlist.f90.o libxtb.so.6.5.1.p/src_type_latticepoint.f90.o libxtb.so.6.5.1.p/src_type_options.f90.o libxtb.so.6.5.1.p/src_type_param.f90.o libxtb.so.6.5.1.p/src_type_pcem.f90.o libxtb.so.6.5.1.p/src_type_reader.F90.o libxtb.so.6.5.1.p/src_type_restart.f90.o libxtb.so.6.5.1.p/src_type_setvar.f90.o libxtb.so.6.5.1.p/src_type_solvation.f90.o libxtb.so.6.5.1.p/src_type_timer.f90.o libxtb.so.6.5.1.p/src_type_topology.f90.o libxtb.so.6.5.1.p/src_type_wavefunction.f90.o libxtb.so.6.5.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.5.1.p/src_type_wsc.f90.o libxtb.so.6.5.1.p/src_type_vendordata.f90.o libxtb.so.6.5.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.5.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.5.1.p/src_solv_born.f90.o libxtb.so.6.5.1.p/src_solv_cm5.f90.o libxtb.so.6.5.1.p/src_solv_cosmo.f90.o libxtb.so.6.5.1.p/src_solv_gbsa.f90.o libxtb.so.6.5.1.p/src_solv_input.F90.o libxtb.so.6.5.1.p/src_solv_kernel.f90.o libxtb.so.6.5.1.p/src_solv_lebedev.f90.o libxtb.so.6.5.1.p/src_solv_model.f90.o libxtb.so.6.5.1.p/src_solv_sasa.f90.o libxtb.so.6.5.1.p/src_solv_state.f90.o libxtb.so.6.5.1.p/src_xtb_basisset.f90.o libxtb.so.6.5.1.p/src_xtb_calculator.f90.o libxtb.so.6.5.1.p/src_xtb_coulomb.f90.o libxtb.so.6.5.1.p/src_xtb_data.f90.o libxtb.so.6.5.1.p/src_xtb_dispersion.f90.o libxtb.so.6.5.1.p/src_xtb_eeq.f90.o libxtb.so.6.5.1.p/src_xtb_gfn0.f90.o libxtb.so.6.5.1.p/src_xtb_gfn1.f90.o libxtb.so.6.5.1.p/src_xtb_gfn2.f90.o libxtb.so.6.5.1.p/src_xtb_halogen.f90.o libxtb.so.6.5.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.5.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.5.1.p/src_xtb_multipole.f90.o libxtb.so.6.5.1.p/src_xtb_repulsion.F90.o libxtb.so.6.5.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.5.1.p/src_aespot.f90.o libxtb.so.6.5.1.p/src_anharmlib.f90.o libxtb.so.6.5.1.p/src_aoparam.f90.o libxtb.so.6.5.1.p/src_approxrab.f90.o libxtb.so.6.5.1.p/src_axis_trafo.f90.o libxtb.so.6.5.1.p/src_basic_geo.f90.o libxtb.so.6.5.1.p/src_bfgs.f90.o libxtb.so.6.5.1.p/src_bias_path.f90.o libxtb.so.6.5.1.p/src_blowsy.f90.o libxtb.so.6.5.1.p/src_broyden.f90.o libxtb.so.6.5.1.p/src_charge_model.f90.o libxtb.so.6.5.1.p/src_coffee.f90.o libxtb.so.6.5.1.p/src_constrain_param.f90.o libxtb.so.6.5.1.p/src_constrain_pot.f90.o libxtb.so.6.5.1.p/src_constr.f90.o libxtb.so.6.5.1.p/src_cqpath.f90.o libxtb.so.6.5.1.p/src_cube.f90.o libxtb.so.6.5.1.p/src_david2.f90.o libxtb.so.6.5.1.p/src_david.f.o libxtb.so.6.5.1.p/src_define.f90.o libxtb.so.6.5.1.p/src_detrotra.f90.o libxtb.so.6.5.1.p/src_dipole.f90.o libxtb.so.6.5.1.p/src_drsp.f.o libxtb.so.6.5.1.p/src_dtrafo.f90.o libxtb.so.6.5.1.p/src_dynamic.f90.o libxtb.so.6.5.1.p/src_eeq_model.f90.o libxtb.so.6.5.1.p/src_elem.f90.o libxtb.so.6.5.1.p/src_embedding.f90.o libxtb.so.6.5.1.p/src_enso_printout.f90.o libxtb.so.6.5.1.p/src_eqrot.f90.o libxtb.so.6.5.1.p/src_esp.f.o libxtb.so.6.5.1.p/src_expire.f90.o libxtb.so.6.5.1.p/src_filetools.F90.o libxtb.so.6.5.1.p/src_fixparam.f90.o libxtb.so.6.5.1.p/src_foden.f90.o libxtb.so.6.5.1.p/src_fragment.f90.o libxtb.so.6.5.1.p/src_generate_wsc.f90.o libxtb.so.6.5.1.p/src_geoopt_driver.f90.o libxtb.so.6.5.1.p/src_geosum.f90.o libxtb.so.6.5.1.p/src_getkopt.f90.o libxtb.so.6.5.1.p/src_getname.f90.o libxtb.so.6.5.1.p/src_getsymnum.f90.o libxtb.so.6.5.1.p/src_gfn0param.f90.o libxtb.so.6.5.1.p/src_gfn_paramset.f90.o libxtb.so.6.5.1.p/src_gfn_prparam.f90.o libxtb.so.6.5.1.p/src_grad_core.f90.o libxtb.so.6.5.1.p/src_header.f90.o libxtb.so.6.5.1.p/src_hessian.F90.o libxtb.so.6.5.1.p/src_hlex.f90.o libxtb.so.6.5.1.p/src_ifind.f90.o libxtb.so.6.5.1.p/src_iniq.f90.o libxtb.so.6.5.1.p/src_intgrad.f90.o libxtb.so.6.5.1.p/src_intmodes.f90.o libxtb.so.6.5.1.p/src_intpack.f90.o libxtb.so.6.5.1.p/src_lidep.f90.o libxtb.so.6.5.1.p/src_lindh.f90.o libxtb.so.6.5.1.p/src_lin.f90.o libxtb.so.6.5.1.p/src_lin_mod.f90.o libxtb.so.6.5.1.p/src_local.f90.o libxtb.so.6.5.1.p/src_locmode.f90.o libxtb.so.6.5.1.p/src_lopt.f90.o libxtb.so.6.5.1.p/src_ls_rmsd.f90.o libxtb.so.6.5.1.p/src_makel.f90.o libxtb.so.6.5.1.p/src_matinv.f90.o libxtb.so.6.5.1.p/src_mdoptim.f90.o libxtb.so.6.5.1.p/src_metadynamic.f90.o libxtb.so.6.5.1.p/src_modef.f90.o libxtb.so.6.5.1.p/src_model_hessian.f90.o libxtb.so.6.5.1.p/src_neighbor.f90.o libxtb.so.6.5.1.p/src_onetri.f90.o libxtb.so.6.5.1.p/src_oniom.f90.o libxtb.so.6.5.1.p/src_optimizer.f90.o libxtb.so.6.5.1.p/src_pbc.f90.o libxtb.so.6.5.1.p/src_pbc_tools.f90.o libxtb.so.6.5.1.p/src_peeq_module.f90.o libxtb.so.6.5.1.p/src_pocketscan.f90.o libxtb.so.6.5.1.p/src_pqn.f90.o libxtb.so.6.5.1.p/src_printmold.f90.o libxtb.so.6.5.1.p/src_printout.f90.o libxtb.so.6.5.1.p/src_prmat.f90.o libxtb.so.6.5.1.p/src_pseudodiag.f90.o libxtb.so.6.5.1.p/src_qpot.f90.o libxtb.so.6.5.1.p/src_qsort.f90.o libxtb.so.6.5.1.p/src_rdcoord2.f90.o libxtb.so.6.5.1.p/src_read_gfn_param.f90.o libxtb.so.6.5.1.p/src_readin.f90.o libxtb.so.6.5.1.p/src_readl2.f90.o libxtb.so.6.5.1.p/src_readl.f90.o libxtb.so.6.5.1.p/src_relaxation_engine.f90.o libxtb.so.6.5.1.p/src_restart.f90.o libxtb.so.6.5.1.p/src_rmrottr.f90.o libxtb.so.6.5.1.p/src_rmsd.f90.o libxtb.so.6.5.1.p/src_scan_driver.f90.o libxtb.so.6.5.1.p/src_scanparam.f90.o libxtb.so.6.5.1.p/src_scc_core.f90.o libxtb.so.6.5.1.p/src_scf_module.F90.o libxtb.so.6.5.1.p/src_screening.f90.o libxtb.so.6.5.1.p/src_set_module.f90.o libxtb.so.6.5.1.p/src_setparam.f90.o libxtb.so.6.5.1.p/src_shake_module.f90.o libxtb.so.6.5.1.p/src_shiftlp.f90.o libxtb.so.6.5.1.p/src_single.f90.o libxtb.so.6.5.1.p/src_slater.f90.o libxtb.so.6.5.1.p/src_sphereparam.f90.o libxtb.so.6.5.1.p/src_spline2.f90.o libxtb.so.6.5.1.p/src_spline3.f90.o libxtb.so.6.5.1.p/src_splitparam.f90.o libxtb.so.6.5.1.p/src_stm.f.o libxtb.so.6.5.1.p/src_surfac.f.o libxtb.so.6.5.1.p/src_thermo.f90.o libxtb.so.6.5.1.p/src_timing.f90.o libxtb.so.6.5.1.p/src_topology.f90.o libxtb.so.6.5.1.p/src_wrbas.f90.o libxtb.so.6.5.1.p/src_wrgbw.f90.o libxtb.so.6.5.1.p/src_wrmodef.f90.o libxtb.so.6.5.1.p/src_wrmo.f90.o libxtb.so.6.5.1.p/src_xhelp.f90.o libxtb.so.6.5.1.p/src_zmatpr.f90.o libxtb.so.6.5.1.p/symmetry_symmetry.f90.o libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/arm-linux-gnueabihf/12 -L/usr/lib/gcc/arm-linux-gnueabihf/12/../../../arm-linux-gnueabihf -L/usr/lib/arm-linux-gnueabihf -L/usr/lib/gcc/arm-linux-gnueabihf/12/../../.. -L/usr/lib -L/lib/arm-linux-gnueabihf -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,--start-group -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/arm-linux-gnueabihf/openblas-pthread -Wl,-rpath-link,/usr/lib/arm-linux-gnueabihf/openblas-pthread /usr/lib/arm-linux-gnueabihf/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/arm-linux-gnueabihf/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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 -[293/299] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/arm-linux-gnueabihf/12 -L/usr/lib/gcc/arm-linux-gnueabihf/12/../../../arm-linux-gnueabihf -L/usr/lib/arm-linux-gnueabihf -L/usr/lib/gcc/arm-linux-gnueabihf/12/../../.. -L/usr/lib -L/lib/arm-linux-gnueabihf -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/arm-linux-gnueabihf/openblas-pthread -Wl,-rpath-link,/usr/lib/arm-linux-gnueabihf/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/arm-linux-gnueabihf/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/arm-linux-gnueabihf/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group +[292/299] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/arm-linux-gnueabihf/12 -L/usr/lib/gcc/arm-linux-gnueabihf/12/../../../arm-linux-gnueabihf -L/usr/lib/arm-linux-gnueabihf -L/usr/lib/gcc/arm-linux-gnueabihf/12/../../.. -L/usr/lib -L/lib/arm-linux-gnueabihf -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/arm-linux-gnueabihf/openblas-pthread -Wl,-rpath-link,/usr/lib/arm-linux-gnueabihf/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/arm-linux-gnueabihf/openblas-pthread/libopenblas.so -fopenmp -pthread /usr/lib/arm-linux-gnueabihf/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group +[293/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 [294/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_info.f90.o -c ../src/prog/info.f90 -[295/299] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.5.1.p -Ilibxtb.a.p -I/usr/include/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 -../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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90 ../src/prog/topology.f90:23:7: 23 | use xtb_mctc_timings @@ -16666,6 +16703,12 @@ 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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 +../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/arm-linux-gnueabihf/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -pthread -fopenmp -Jxtb.p -o xtb.p/src_prog_main.F90.o -c ../src/prog/main.F90 ../src/prog/main.F90:21:7: @@ -16807,11 +16850,11 @@ cd man && a2x --doctype manpage --format manpage xtb.1.adoc make[1]: Leaving directory '/build/xtb-6.5.1' dh_auto_test -O--buildsystem=meson - cd obj-arm-linux-gnueabihf && LC_ALL=C.UTF-8 MESON_TESTTHREADS=3 meson test + cd obj-arm-linux-gnueabihf && LC_ALL=C.UTF-8 MESON_TESTTHREADS=4 meson test ninja: no work to do. ninja: Entering directory `/build/xtb-6.5.1/obj-arm-linux-gnueabihf' ninja: no work to do. -1/1 C API OK 4.29s +1/1 C API OK 9.79s Ok: 1 Expected Fail: 0 @@ -16863,9 +16906,9 @@ dpkg-gencontrol: warning: Depends field of package libxtb-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -O--buildsystem=meson dh_builddeb -O--buildsystem=meson +dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.5.1-3_armhf.deb'. dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.5.1-3_armhf.deb'. dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.5.1-3_armhf.deb'. -dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.5.1-3_armhf.deb'. dpkg-deb: building package 'libxtb6' in '../libxtb6_6.5.1-3_armhf.deb'. dpkg-deb: building package 'xtb' in '../xtb_6.5.1-3_armhf.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.5.1-3_armhf.buildinfo @@ -16875,12 +16918,14 @@ 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/16909/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/16909/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/2106 and its subdirectories -I: Current time: Thu May 4 08:44:36 -12 2023 -I: pbuilder-time-stamp: 1683233076 +I: removing directory /srv/workspace/pbuilder/16909 and its subdirectories +I: Current time: Fri May 5 10:53:33 +14 2023 +I: pbuilder-time-stamp: 1683233613