Diff of the two buildlogs: -- --- b1/build.log 2025-03-31 00:17:01.639864828 +0000 +++ b2/build.log 2025-03-31 00:18:33.447718342 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sat May 2 18:38:03 -12 2026 -I: pbuilder-time-stamp: 1777790283 +I: Current time: Mon Mar 31 14:17:04 +14 2025 +I: pbuilder-time-stamp: 1743380224 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -27,51 +27,83 @@ dpkg-source: info: applying drop_multicharge_dftd4_deps.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/1023659/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/224862/tmp/hooks/D01_modify_environment starting +debug: Running on infom01-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Mar 31 00:17 /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/224862/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/224862/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' + 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]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='amd64' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='77a8783c061c4fed98c6e05a5d942bf2' - 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='1023659' - PS1='# ' - PS2='> ' + INVOCATION_ID=6eefabf3773c4d8fbfb9636ccd94ddcf + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=224862 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.Mix6FsBa/pbuilderrc_k3K8 --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.Mix6FsBa/b1 --logfile b1/build.log xtb_6.7.1-2.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' + 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.Mix6FsBa/pbuilderrc_0WDR --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.Mix6FsBa/b2 --logfile b2/build.log xtb_6.7.1-2.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' I: uname -a - Linux infom02-amd64 6.12.12+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.12-1~bpo12+1 (2025-02-23) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-32-cloud-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.129-1 (2025-03-06) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Mar 4 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/1023659/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Mar 4 11:20 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/224862/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -208,7 +240,7 @@ Get: 81 http://deb.debian.org/debian unstable/main amd64 meson all 1.7.0-1 [639 kB] Get: 82 http://deb.debian.org/debian unstable/main amd64 pkgconf-bin amd64 1.8.1-4 [30.2 kB] Get: 83 http://deb.debian.org/debian unstable/main amd64 pkgconf amd64 1.8.1-4 [26.2 kB] -Fetched 48.4 MB in 1s (67.3 MB/s) +Fetched 48.4 MB in 1s (48.3 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.13-minimal:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19805 files and directories currently installed.) @@ -487,8 +519,8 @@ Setting up tzdata (2025b-1) ... Current default time zone: 'Etc/UTC' -Local time is now: Sun May 3 06:38:45 UTC 2026. -Universal Time is now: Sun May 3 06:38:45 UTC 2026. +Local time is now: Mon Mar 31 00:17:41 UTC 2025. +Universal Time is now: Mon Mar 31 00:17:41 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -578,7 +610,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/xtb-6.7.1/ && 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_6.7.1-2_source.changes +I: user script /srv/workspace/pbuilder/224862/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/224862/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/xtb-6.7.1/ && 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_6.7.1-2_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.7.1-2 dpkg-buildpackage: info: source distribution unstable @@ -674,14 +710,14 @@ [4/348] /usr/bin/meson --internal depscan libxtb.so.6.7.1.p/depscan.dd libxtb.so.6.7.1.p/xtb.dat [5/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 [6/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 -[7/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_version.f90.o -c ../src/api/version.f90 -[8/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 -[9/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 -[10/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 -[11/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 -[12/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 -[13/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 -[14/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 +[7/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 +[8/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 +[9/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_version.f90.o -c ../src/api/version.f90 +[10/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 +[11/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 +[12/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 +[13/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 +[14/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 [15/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f ../src/gfnff/math.f:61:14: @@ -713,16 +749,9 @@ 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[16/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 -[17/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 -../src/dipro/fragment.f90:38:19: - - 38 | real(wp) :: xsum - | 1 -Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -[18/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 -[19/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 -[20/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f +[16/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 +[17/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 +[18/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f ../src/gfnff/gfnff_rab.f:32:24: 32 | integer m,i,j,k,ii,jj,ati,atj,ir,jr @@ -748,33 +777,43 @@ 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[21/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 -[22/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 -[23/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 -[24/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 -[25/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 -[26/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 -[27/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 -[28/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 +[19/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 +../src/dipro/fragment.f90:38:19: + + 38 | real(wp) :: xsum + | 1 +Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] +[20/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 +[21/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 +[22/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 +[23/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 +[24/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 +[25/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 +[26/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 +[27/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 +[28/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 [29/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 -[30/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 +[30/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 [31/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 [32/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 [33/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 -[34/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 -[35/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 +[34/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 +[35/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 [36/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 -[37/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 -[38/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 -[39/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 +[37/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 ../src/mctc/resize.f90:121:27: 121 | integer :: length, order, currentLength | 1 Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] +[38/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 +[39/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 [40/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 [41/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_vdzp.F90.o -c ../src/ptb/vdzp.F90 -[42/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 +[42/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 +[43/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 +[44/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 +[45/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 @@ -800,31 +839,34 @@ 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] -[43/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 -[44/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 -[45/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 [46/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 [47/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 -[48/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 -[49/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 +[48/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[50/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 -[51/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 -[52/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 -[53/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 -[54/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 +[49/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 +[50/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 +[51/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 +[52/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 +[53/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 +[54/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 [55/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 [56/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 -[57/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 -[58/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 +[57/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 +[58/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 [59/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 -[60/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 +[60/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 [61/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_state.f90.o -c ../src/solv/state.f90 -[62/348] cc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c +[62/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 +../src/solv/cm5.f90:34:25: + + 34 | real(wp) :: dist,bkk,bkkd,bkkda + | 1 +Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] +[63/348] cc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.1.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 ) @@ -847,12 +889,6 @@ ../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] 1691 | int j ; | ^ -[63/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 -../src/solv/cm5.f90:34:25: - - 34 | real(wp) :: dist,bkk,bkkd,bkkda - | 1 -Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] [64/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 ../src/mctc/mctc_strings.f90:282:13: @@ -864,11 +900,10 @@ 263 | rnum=rnumd | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[65/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 -[66/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 +[65/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 +[66/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 [67/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 -[68/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 -[69/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 +[68/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 ../src/solv/sasa.f90:156:21: 156 | real(wp) :: uj,uj3,ah3uj2 @@ -884,17 +919,17 @@ 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1 Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] -[70/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 -[71/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 +[69/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 +[70/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 +[71/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 [72/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 -[73/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 -[74/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_param.f90.o -c ../src/type/param.f90 -[75/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 -[76/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 -[77/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_options.f90.o -c ../src/type/options.f90 -[78/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 -[79/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 -[80/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 +[73/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 +[74/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 +[75/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 +[76/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_param.f90.o -c ../src/type/param.f90 +[77/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 +[78/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_options.f90.o -c ../src/type/options.f90 +[79/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 ../src/type/atomlist.f90:348:42: 348 | character(len=:), allocatable :: buffer @@ -965,6 +1000,11 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] +[80/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 +../src/gfnff/topology.f90:155:0: + + 155 | 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] [81/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 ../src/mctc/blas/wrap3.f90:77:41: @@ -977,43 +1017,7 @@ | 1 Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] [82/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 -[83/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 -[84/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 -[85/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 -../src/type/timer.f90:175:23: - - 175 | msg = self%tag(i) - | 1 -Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] -../src/type/timer.f90:70:23: - - 70 | real(wp) :: time_cpu - | 1 -Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] -../src/type/timer.f90:71:24: - - 71 | real(wp) :: time_wall - | 1 -Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] -[86/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 -../src/gfnff/topology.f90:155:0: - - 155 | function any(self) result(tf) -Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -[87/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_topology.f90.o -c ../src/type/topology.f90 -../src/type/topology.f90:122:31: - - 122 | integer :: pos, last, length - | 1 -Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] -../src/type/topology.f90:122:17: - - 122 | integer :: pos, last, length - | 1 -Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] -[88/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 -[89/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 -[90/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 +[83/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 ../src/gfnff/shake_module.f90:71:15: 71 | real*8 r, dev,dist,denom @@ -1079,25 +1083,40 @@ 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[91/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 -[92/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_environment.f90.o -c ../src/type/environment.f90 -../src/type/environment.f90:236:17: +[84/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 +[85/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 +../src/type/timer.f90:175:23: - 236 | subroutine getLog(self, message) - | 1 -Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -../src/type/environment.f90:245:22: + 175 | msg = self%tag(i) + | 1 +Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] +../src/type/timer.f90:70:23: - 245 | logical :: isError0 - | 1 -Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] -../src/type/environment.f90:187:18: + 70 | real(wp) :: time_cpu + | 1 +Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] +../src/type/timer.f90:71:24: - 187 | integer :: iLog - | 1 -Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] -[93/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aoparam.f90.o -c ../src/aoparam.f90 -[94/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 + 71 | real(wp) :: time_wall + | 1 +Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] +[86/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 +[87/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_topology.f90.o -c ../src/type/topology.f90 +../src/type/topology.f90:122:31: + + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] +../src/type/topology.f90:122:17: + + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] +[88/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 +[89/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 +[90/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aoparam.f90.o -c ../src/aoparam.f90 +[91/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 +[92/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 ../src/anharmlib.f90:34:27: 34 | integer i,j,k,kk,mem,it1,it2,icall @@ -1113,45 +1132,8 @@ 34 | integer i,j,k,kk,mem,it1,it2,icall | ^ note: ‘mem’ was declared here -[95/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_restart.F90.o -c ../src/type/restart.F90 -[96/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_born.f90.o -c ../src/solv/born.f90 -../src/solv/born.f90:141:34: - - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | 1 -Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:27: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:33: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:39: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:305:48: - - 305 | dgj = -2.0_wp*rhab/ab+(rhab-lnab)*r1*r1 - | ^ -Warning: ‘r1’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/born.f90:141:38: - - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | ^ -note: ‘r1’ was declared here -[97/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 -../src/ptb/data.f90:277:39: - - 277 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[98/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 +[93/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 +[94/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 ../src/approxrab.f90:216:17: 216 | integer :: iat,jat,ati,atj @@ -1212,8 +1194,187 @@ 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] -[99/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 -[100/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 +[95/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 +../src/bfgs.f90:131:37: + + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:131:50: + + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:131:44: + + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:105:28: + + 105 | subroutine powell(nat3,gnorm,grad,grado,dx,hess) + | 1 +Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] +../src/bfgs.f90:131:31: + + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:37: + + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:50: + + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:44: + + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:19: + + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘ddot’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:20:26: + + 20 | subroutine bfgs(nat3,gnorm,grad,grado,dx,hess) + | 1 +Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] +../src/bfgs.f90:48:31: + + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] +[96/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_restart.F90.o -c ../src/type/restart.F90 +[97/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 +[98/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_born.f90.o -c ../src/solv/born.f90 +../src/solv/born.f90:141:34: + + 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 + | 1 +Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:27: + + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:33: + + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:39: + + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:305:48: + + 305 | dgj = -2.0_wp*rhab/ab+(rhab-lnab)*r1*r1 + | ^ +Warning: ‘r1’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/born.f90:141:38: + + 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 + | ^ +note: ‘r1’ was declared here +[99/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:380:32: + + 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:259:18: + + 259 | real(wp) rab,rbc,thab,thbc,valijk + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:259:22: + + 259 | real(wp) rab,rbc,thab,thbc,valijk + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:260:34: + + 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:102:41: + + 102 | real(wp) sinphi,cosphi,onenner,thab,thbc + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:102:46: + + 102 | real(wp) sinphi,cosphi,onenner,thab,thbc + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:107:51: + + 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +[100/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_environment.f90.o -c ../src/type/environment.f90 +../src/type/environment.f90:236:17: + + 236 | subroutine getLog(self, message) + | 1 +Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +../src/type/environment.f90:245:22: + + 245 | logical :: isError0 + | 1 +Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] +../src/type/environment.f90:187:18: + + 187 | integer :: iLog + | 1 +Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] +[101/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 +../src/ptb/data.f90:277:39: + + 277 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[102/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 +[103/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 +[104/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[105/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 ../src/solv/ddcosmo/core.f90:803:6: 803 | VS=cthe @@ -1329,113 +1490,74 @@ 1462 | pure subroutine ddmkxi(self, s, xi) | ^ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[101/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 -../src/coulomb/ewald.f90:389:36: - - 389 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:321:36: - - 321 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:239:36: - - 239 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[102/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 -[103/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:380:32: - - 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:259:18: - - 259 | real(wp) rab,rbc,thab,thbc,valijk - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:259:22: - - 259 | real(wp) rab,rbc,thab,thbc,valijk - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:260:34: +[106/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_drsp.f.o -c ../src/drsp.f +../src/drsp.f:185:72: - 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test - | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:102:41: + 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: - 102 | real(wp) sinphi,cosphi,onenner,thab,thbc - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:102:46: + 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: - 102 | real(wp) sinphi,cosphi,onenner,thab,thbc - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:107:51: + 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: - 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz - | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[104/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 -../src/mctc/mctc_init.F90:21:7: + 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: - 21 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -[105/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 -[106/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 -[107/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 -[108/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 -../src/mctc/error.f90:69:29: + 611 | DO 80 K = 1, J + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) +../src/drsp.f:418:31: - 69 | subroutine xtb_wsigint(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -../src/mctc/error.f90:78:30: + 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: - 78 | subroutine xtb_wsigterm(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -[109/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 -[110/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 -../src/tblite/restart.F90:79:31: + 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: - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:79:38: + 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: - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:31: + 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: - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:38: + 60 | real(wp) esp,eta + | 1 +Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] +../src/drsp.f:350:16: - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:47: + 350 | IF (E2(M) .LE. C) GO TO 40 + | ^ +Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] +../src/drsp.f:347:10: - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -[111/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 -[112/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 + 347 | C = B * B + | ^ +note: ‘c’ was declared here +[107/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 +[108/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 +[109/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 +[110/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 +[111/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 +[112/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 +[113/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 @@ -1686,109 +1808,66 @@ 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[113/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 -[114/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 -../src/bfgs.f90:131:37: - - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:131:50: - - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:131:44: - - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:105:28: - - 105 | subroutine powell(nat3,gnorm,grad,grado,dx,hess) - | 1 -Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] -../src/bfgs.f90:131:31: +[114/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 +../src/coulomb/ewald.f90:389:36: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:37: + 389 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:321:36: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:50: + 321 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:239:36: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:44: + 239 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +[115/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 +../src/mctc/mctc_init.F90:21:7: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:19: + 21 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +[116/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 +../src/mctc/error.f90:69:29: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘ddot’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:20:26: + 69 | subroutine xtb_wsigint(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +../src/mctc/error.f90:78:30: - 20 | subroutine bfgs(nat3,gnorm,grad,grado,dx,hess) - | 1 -Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] -../src/bfgs.f90:48:31: + 78 | subroutine xtb_wsigterm(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +[117/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 +../src/tblite/restart.F90:79:31: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + 79 | subroutine dumpRestart(env, chk, fname) | 1 -Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[115/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 -../src/solv/input.F90:96:0: - - 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & -Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] -[116/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_define.f90.o -c ../src/define.f90 -[117/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[118/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_elem.f90.o -c ../src/elem.f90 -../src/elem.f90:48:8: +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:79:38: - 48 | do j=1,l - | ^ -Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] -../src/elem.f90:45:28: + 79 | subroutine dumpRestart(env, chk, fname) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:31: - 45 | if(key1(i:i).ne.' ') L=i - | ^ -note: ‘l’ was declared here -[119/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 -../src/mctc/lapack/trf.f90:393:47: + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:38: - 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: + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:47: - 362 | integer :: info, n, stat_alloc, stat_dealloc, nn + 34 | subroutine loadRestart(env, chk, fname, success) | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -[120/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 -[121/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 +Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +[118/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 @@ -2454,89 +2533,13 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[122/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 -[123/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 -[124/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 -[125/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 -[126/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_drsp.f.o -c ../src/drsp.f -../src/drsp.f:185:72: - - 185 | 10 E(I-1) = E(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:214:72: - - 214 | 50 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) -../src/drsp.f:336:72: - - 336 | 10 E2(I-1) = E2(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:368:72: - - 368 | 60 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/drsp.f:611:72: - - 611 | DO 80 K = 1, J - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) -../src/drsp.f:418:31: - - 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 ‘esp’ declared at (1) [-Wunused-variable] -../src/drsp.f:350:16: - - 350 | IF (E2(M) .LE. C) GO TO 40 - | ^ -Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] -../src/drsp.f:347:10: - - 347 | C = B * B - | ^ -note: ‘c’ was declared here -[127/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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: +[119/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 +../src/solv/input.F90:96:0: - 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[128/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_features.F90.o -c ../src/features.F90 -[129/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cqpath.f90.o -c ../src/cqpath.f90 + 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & +Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] +[120/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 +[121/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cqpath.f90.o -c ../src/cqpath.f90 ../src/cqpath.f90:521:16: 521 | integer :: i,j,k,sr,so,x,nn @@ -2642,9 +2645,97 @@ 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ note: ‘x_wert’ was declared here -[130/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 -[131/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 -[132/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 +[122/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_features.F90.o -c ../src/features.F90 +[123/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_define.f90.o -c ../src/define.f90 +[124/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_foden.f90.o -c ../src/foden.f90 +[125/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 +[126/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 +[127/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[128/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[129/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[130/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 +[131/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 +[132/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin.f90.o -c ../src/lin.f90 +[133/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[134/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 +[135/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[136/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 +[137/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 ../src/gfnff/frag_hess.f90:207:36: 207 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 @@ -2679,143 +2770,94 @@ 514 | pure subroutine com(n,at,xyz,sum3) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[133/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_foden.f90.o -c ../src/foden.f90 -[134/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 -[135/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 -[136/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 -[137/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[138/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 -[139/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 -../src/fixparam.f90:86:23: +[138/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 +[139/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 +[140/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 +[141/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 +../src/xtb/halogen.f90:47:20: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:25: + 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: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:30: + 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: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[140/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 -../src/solv/ddcosmo/solver.f90:532:26: + 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: - 532 | integer :: iat, istatus + 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) | 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: +../src/xtb/halogen.f90:47:25: - 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: + 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: - 89 | integer :: it, nmat, istatus, lenb - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:241:35: + 45 | real(wp) :: cc,r0ax,t13,t14,t16 + | 1 +Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] +[142/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 +[143/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 +[144/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lindh.f90.o -c ../src/lindh.f90 +../src/lindh.f90:21:12: - 241 | call makeb(n, nmat, ndiis, e, b) - | ^ -Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:75: + 21 | integer k, l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lindh.f90:21:15: - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘bmat.dim[0].ubound’ was declared here -../src/solv/ddcosmo/solver.f90:208:39: + 21 | integer k, l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:51: - 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) - | ^ -Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:75: + 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: - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘bmat.dim[1].stride’ was declared here -../src/solv/ddcosmo/solver.f90:140:56: + 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: - 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) - | ^ -Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: + 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: - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[0].ubound’ was declared here -../src/solv/ddcosmo/solver.f90:140:56: + 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: - 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) - | ^ -Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: + 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: - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[1].stride’ was declared here -../src/solv/ddcosmo/solver.f90:208:36: + 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: - 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) - | ^ -Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: + 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: - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[1].ubound’ was declared here -[141/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 -[142/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin.f90.o -c ../src/lin.f90 -[143/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 -[144/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +[145/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 ../src/xtb/gfn1.f90:710:27: 710 | logical :: valShell(0:3) @@ -2841,53 +2883,8 @@ 637 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[145/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[146/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 -[147/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 -[148/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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) -[149/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 -../src/type/wignerseitzcell.f90:121:30: - - 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs - | 1 -Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] -../src/type/wignerseitzcell.f90:122:37: - - 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight - | 1 -Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] -[150/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_locmode.f90.o -c ../src/locmode.f90 +[146/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 +[147/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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) @@ -2938,6 +2935,50 @@ 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^ note: ‘highest’ was declared here +[148/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 +../src/type/wignerseitzcell.f90:121:30: + + 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs + | 1 +Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] +../src/type/wignerseitzcell.f90:122:37: + + 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight + | 1 +Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] +[149/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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) +[150/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 +../src/dtrafo.f90:248:24: + + 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:24: + + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:36: + + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] [151/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_matinv.f90.o -c ../src/matinv.f90 ../src/matinv.f90:47:21: @@ -2974,116 +3015,112 @@ 98 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[152/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 -[153/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 -../src/solv/lebedev.f90:431:18: - - 431 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:410:18: +[152/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pqn.f90.o -c ../src/pqn.f90 +../src/pqn.f90:60:18: - 410 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:390:18: + 60 | end function ncore + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/pqn.f90:37:37: - 390 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:373:18: + 37 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[153/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 +[154/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc.f90.o -c ../src/pbc.f90 +[155/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 +[156/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 +../src/solv/ddcosmo/solver.f90:532:26: - 373 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:358:18: + 532 | integer :: iat, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:528:34: - 358 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:16: + 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: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:18: + 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: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:16: + 466 | integer :: iat, ig, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:459:28: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:18: + 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: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:16: + 425 | integer :: iat, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:418:24: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:18: + 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: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[154/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 -[155/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lindh.f90.o -c ../src/lindh.f90 -../src/lindh.f90:21:12: + 89 | integer :: it, nmat, istatus, lenb + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:241:35: - 21 | integer k, l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lindh.f90:21:15: + 241 | call makeb(n, nmat, ndiis, e, b) + | ^ +Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:75: - 21 | integer k, l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:51: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘bmat.dim[0].ubound’ was declared here +../src/solv/ddcosmo/solver.f90:208:39: - 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: + 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) + | ^ +Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:75: - 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: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘bmat.dim[1].stride’ was declared here +../src/solv/ddcosmo/solver.f90:140:56: - 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: + 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) + | ^ +Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 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: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[0].ubound’ was declared here +../src/solv/ddcosmo/solver.f90:140:56: - 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: + 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) + | ^ +Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 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: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[1].stride’ was declared here +../src/solv/ddcosmo/solver.f90:208:36: - 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: + 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) + | ^ +Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[156/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_neighbor.f90.o -c ../src/neighbor.f90 + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[1].ubound’ was declared here +[157/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 @@ -3164,178 +3201,13 @@ 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[157/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[158/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 -../src/xtb/halogen.f90:47:20: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:47:17: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:44:15: - - 44 | integer :: m,k,AA,B,X,ati,atj - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:33:26: - - 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/xtb/halogen.f90:47:25: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:45:34: - - 45 | real(wp) :: cc,r0ax,t13,t14,t16 - | 1 -Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[159/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_broyden.f90.o -c ../src/broyden.f90 -../src/broyden.f90:42:14: - - 42 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/broyden.f90:62:18: - - 62 | real(wp) tmp(n) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[160/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[161/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_makel.f90.o -c ../src/makel.f90 -[162/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 -[163/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 -../src/dtrafo.f90:248:24: - - 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:24: - - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:36: - - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -[164/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc.f90.o -c ../src/pbc.f90 -[165/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[166/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qsort.f90.o -c ../src/qsort.f90 +[158/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qsort.f90.o -c ../src/qsort.f90 ../src/qsort.f90:69:22: 69 | integer :: i, j, ii | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[167/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[168/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[169/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[170/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intpack.f90.o -c ../src/intpack.f90 +[159/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intpack.f90.o -c ../src/intpack.f90 ../src/intpack.f90:1436:29: 1436 | integer u,v,w,uvwt,rstt,uvwth @@ -3356,7 +3228,8 @@ 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1 Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[171/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 +[160/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 +[161/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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)) @@ -3402,121 +3275,88 @@ 42 | integer:: m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[172/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david2.f90.o -c ../src/david2.f90 -../src/david2.f90:250:35: - - 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david2.f90:241:42: - - 241 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 - | 1 -Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] -../src/david2.f90:239:24: - - 239 | integer iter,ineue(1),janf!,lun1,lun2 - | 1 -Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] -../src/david2.f90:239:29: - - 239 | integer iter,ineue(1),janf!,lun1,lun2 - | 1 -Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] -../src/david2.f90:240:49: - - 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu - | 1 -Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] -../src/david2.f90:250:52: - - 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david2.f90:52:35: - - 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david2.f90:45:42: +[162/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printmold.f90.o -c ../src/printmold.f90 +../src/printmold.f90:49:30: - 45 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 - | 1 -Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] -../src/david2.f90:43:24: + 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: - 43 | integer iter,ineue(1),janf,lun1,lun2 - | 1 -Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] -../src/david2.f90:43:29: + 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: - 43 | integer iter,ineue(1),janf,lun1,lun2 - | 1 -Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] -../src/david2.f90:44:49: + 158 | real*8 dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:30: - 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu - | 1 -Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] -../src/david2.f90:52:52: + 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: - 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[173/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readl.f90.o -c ../src/readl.f90 -../src/readl.f90:121:5: + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +[163/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 +[164/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 +../src/pbc_tools.f90:407:15: - 121 | 61 continue - | 1 -Warning: Label 61 at (1) defined but not used [-Wunused-label] -[174/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 -../src/rmrottr.f90:97:25: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:17: - 97 | integer :: i,j - | 1 + 407 | integer :: i,j,k + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:26: +../src/pbc_tools.f90:407:19: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:41: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[165/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 +../src/mctc/math.f90:171:17: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:46: + 171 | integer i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[166/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 +../src/ls_rmsd.f90:57:35: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:31: + 57 | real(dp), dimension(4,4) :: S, dS + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:40: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:51: + 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: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:36: + 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: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[175/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 -../src/rmsd.f90:64:32: + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] +[167/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_broyden.f90.o -c ../src/broyden.f90 +../src/broyden.f90:42:14: - 64 | character*80 atmp1,atmp2,atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/rmsd.f90:68:17: + 42 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/broyden.f90:62:18: - 68 | integer n,idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[176/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipole.f90.o -c ../src/dipole.f90 + 62 | real(wp) tmp(n) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[168/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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) @@ -3582,7 +3422,149 @@ 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] -[177/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 +[169/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[170/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 +../src/solv/lebedev.f90:431:18: + + 431 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:410:18: + + 410 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:390:18: + + 390 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:373:18: + + 373 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:358:18: + + 358 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:16: + + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:18: + + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:16: + + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:18: + + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:16: + + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:18: + + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +[171/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[172/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_makel.f90.o -c ../src/makel.f90 +[173/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 +../src/rmrottr.f90:97:25: + + 97 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:26: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:41: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:46: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:31: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:51: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:36: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] +[174/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[175/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 +../src/rmsd.f90:64:32: + + 64 | character*80 atmp1,atmp2,atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/rmsd.f90:68:17: + + 68 | integer n,idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +[176/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 ../src/shiftlp.f90:19:23: 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) @@ -3618,35 +3600,28 @@ 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ note: ‘zsave’ was declared here -[178/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_slater.f90.o -c ../src/slater.f90 -[179/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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: +[177/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 +../src/mctc/linalg.f90:232:109: - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/hlex.f90:37:25: + 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: - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/hlex.f90:20:47: + 306 | real(dp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/mctc/linalg.f90:271:34: - 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] -[180/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline2.f90.o -c ../src/spline2.f90 -[181/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_prmat.f90.o -c ../src/prmat.f90 + 271 | real(sp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +[178/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline2.f90.o -c ../src/spline2.f90 +[179/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_slater.f90.o -c ../src/slater.f90 +[180/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_prmat.f90.o -c ../src/prmat.f90 ../src/prmat.f90:130:19: 130 | IF(M)10,10,80 @@ -3802,63 +3777,79 @@ 525 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] -[182/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david.f.o -c ../src/david.f -../src/david.f:653:17: +[181/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david2.f90.o -c ../src/david2.f90 +../src/david2.f90:250:35: - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:653:21: + 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david2.f90:241:42: - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:328:17: + 241 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 + | 1 +Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] +../src/david2.f90:239:24: - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:328:21: + 239 | integer iter,ineue(1),janf!,lun1,lun2 + | 1 +Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] +../src/david2.f90:239:29: - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:60:36: + 239 | integer iter,ineue(1),janf!,lun1,lun2 + | 1 +Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] +../src/david2.f90:240:49: - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:60:53: + 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu + | 1 +Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] +../src/david2.f90:250:52: - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 + 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:385:36: +../src/david2.f90:52:35: - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 + 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:385:53: +../src/david2.f90:45:42: - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:54:72: + 45 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 + | 1 +Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] +../src/david2.f90:43:24: - 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/david.f:379:72: + 43 | integer iter,ineue(1),janf,lun1,lun2 + | 1 +Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] +../src/david2.f90:43:29: - 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[183/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_setparam.f90.o -c ../src/setparam.f90 + 43 | integer iter,ineue(1),janf,lun1,lun2 + | 1 +Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] +../src/david2.f90:44:49: + + 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu + | 1 +Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] +../src/david2.f90:52:52: + + 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +[182/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_setparam.f90.o -c ../src/setparam.f90 ../src/setparam.f90:210:26: 210 | integer,private :: idum | 1 Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] +[183/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] [184/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_surfac.f.o -c ../src/surfac.f ../src/surfac.f:30:51: @@ -3870,332 +3861,8 @@ 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -[185/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[186/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[187/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_timing.f90.o -c ../src/timing.f90 -[188/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getname.f90.o -c ../src/getname.f90 -[189/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 -../src/solv/gbsa.f90:1136:18: - - 1136 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:17: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:26: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:45: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:33: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:48: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:33: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:20: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:30: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:36: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:42: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:20: - - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:22: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:25: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:24: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:29: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:17: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:21: - - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:28: - - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:15: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:17: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:19: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1092:16: - - 1092 | integer :: kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:23: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:52: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:17: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:22: - - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:24: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:28: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:20: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:20: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1033:40: - - 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:1012:26: - - 1012 | real(wp) :: hbed, dhbed - | 1 -Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:24: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1012:19: - - 1012 | real(wp) :: hbed, dhbed - | 1 -Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:17: - - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1015:16: - - 1015 | integer :: j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:22: - - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1013:34: - - 1013 | real(wp) :: smaxd, sasad, sasaw - | 1 -Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:18: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:36: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:32: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:28: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:23: - - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:18: - - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:932:49: - - 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:948:18: - - 948 | real(wp) rcutn2, lrcut2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:851:18: - - 851 | real(wp) rcutn2, lrcut2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:603:32: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:37: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:52: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:35: - - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:45: - - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:30: - - 528 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:40: - - 528 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:29: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:39: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:64: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:34: - - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:39: - - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:44: - - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:220:29: - - 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[190/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_thermo.f90.o -c ../src/thermo.f90 +[185/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getname.f90.o -c ../src/getname.f90 +[186/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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, & @@ -4241,183 +3908,64 @@ 35 | integer,allocatable :: ictdum(:,:) | 1 Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] -[191/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 -../src/solv/cosmo.f90:835:41: - - 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:810:18: - - 810 | real(wp) rcutn2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:719:29: - - 719 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:719:33: - - 719 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:719:37: - - 719 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:722:69: - - 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) - | 1 -Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:720:18: - - 720 | real(wp) :: fep - | 1 -Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:722:59: +[187/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david.f.o -c ../src/david.f +../src/david.f:653:17: - 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) - | 1 -Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:44: + 653 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:653:21: - 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:48: + 653 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:328:17: - 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:52: + 328 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:328:21: - 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:650:36: + 328 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:60:36: - 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 -Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:40: - - 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:26: - - 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:647:26: - - 647 | real(wp) :: tol, r_norm - | 1 -Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:650:47: - - 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:650:59: - - 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:549:44: - - 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:549:48: - - 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:549:52: - - 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:549:40: - - 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:550:26: - - 550 | real(wp) :: tol, r_norm - | 1 -Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:553:59: - - 553 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:401:27: - - 401 | real(wp) :: xx(1), esolv, keps - | 1 -Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:374:37: +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:60:53: - 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:374:52: + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:385:36: - 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:401:20: + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:385:53: - 401 | real(wp) :: xx(1), esolv, keps - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:374:42: + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:54:72: - 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:347:30: + 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 + | ^ +Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/david.f:379:72: - 347 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:347:35: + 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 + | ^ +Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] +[188/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scanparam.f90.o -c ../src/scanparam.f90 +../src/scanparam.f90:121:35: - 347 | subroutine getEnergy(self, env, qat, qsh, energy) + 121 | subroutine setup_constrain_pot(n,at,xyz) | 1 -Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:347:40: - - 347 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:289:39: - - 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:289:64: - - 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:247:27: - - 247 | subroutine update(self, env, num, xyz) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:247:32: - - 247 | subroutine update(self, env, num, xyz) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[192/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printout.f90.o -c ../src/printout.f90 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[189/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printout.f90.o -c ../src/printout.f90 ../src/printout.f90:74:19: 74 | real(wp) :: dum5 @@ -4443,7 +3991,7 @@ 38 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[193/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lopt.f90.o -c ../src/lopt.f90 +[190/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lopt.f90.o -c ../src/lopt.f90 ../src/lopt.f90:235:9: 235 | 200 continue @@ -4499,219 +4047,219 @@ 39 | integer :: auxi | 1 Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[194/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 -../src/solv/cpx.F90:115:31: +[191/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lidep.f90.o -c ../src/lidep.f90 +../src/lidep.f90:520:49: - 115 | subroutine print_cpcmx(self,verbose) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:86: + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:520:27: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘conv_crit’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:58: + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:534:15: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘energy_gas’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:86:46: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:44: - 86 | type(error_type), allocatable :: error - | 1 -Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] -../src/solv/cpx.F90:77:76: + 536 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:45: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘max_cycle’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:64: + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:534:45: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘probe’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:35: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:35: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + 536 | integer, allocatable :: iwork(:),ifail(:) | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:47: - - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:66: +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:17: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘t’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:99: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:35: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Dummy argument ‘total_energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/solv/cpx.F90:62:46: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:42: - 62 | type(error_type), allocatable :: error - | 1 -Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] -../src/solv/cpx.F90:55:31: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:53: - 55 | subroutine setup_cpcmx(self, env, solvent) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:55:45: + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:473:48: - 55 | subroutine setup_cpcmx(self, env, solvent) - | 1 -Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -[195/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 -../src/xtb/basisset.f90:322:12: + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:473:26: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:14: + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:491:36: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:16: + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:15: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:18: + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:44: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:40:19: + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:44: - 40 | integer :: elem,valao - | 1 -Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:16: + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:487:45: - 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: + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:35: - 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: + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:17: - 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: + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:35: - 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: + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:42: - 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: + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:491:46: - 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: + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:52: - 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: + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:433:20: - 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: + 433 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:433:22: - 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: + 433 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lidep.f90:423:31: - 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: + 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) + | 1 +Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:364:24: - 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: + 364 | integer :: i,j,imax + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/lidep.f90:364:19: - 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] -[196/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 -../src/type/molecule.f90:738:16: + 364 | integer :: i,j,imax + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:173:16: - 738 | integer :: i,iat + 173 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:688:23: +../src/lidep.f90:177:34: - 688 | integer :: iat,info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:61: + 177 | real(wp),allocatable :: P(:,:),P2(:,:) + | 1 +Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] +../src/lidep.f90:177:42: - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:52: + 177 | real(wp),allocatable :: P(:,:),P2(:,:) + | 1 +Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:19: - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:27: + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:25: - 228 | integer :: nAt, nId, iAt, iId + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:27: + + 124 | integer :: ierr,i,j,k,l | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:226:32: +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[192/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cube.f90.o -c ../src/cube.f90 +../src/cube.f90:223:40: - 226 | integer, allocatable :: id(:) - | 1 -Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:32: + 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/cube.f90:38:41: - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:22: + 38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis) + | 1 +Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument] +../src/cube.f90:63:23: - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:227:54: + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/cube.f90:62:18: - 227 | character(len=symbolLength), allocatable :: sTmp(:) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:646:0: + 62 | real*8 thr,thr3,intcut,intcut2,boff + | 1 +Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:55: - 646 | pure function molecular_mass(self) result(molmass) -Warning: ‘molecular_mass’ defined but not used [-Wunused-function] -../src/type/molecule.f90:566:63: + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/cube.f90:63:30: - 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/molecule.f90:571:37: + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:53: - 571 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[197/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qpot.f90.o -c ../src/qpot.f90 + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] +[193/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 @@ -4812,13 +4360,202 @@ 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[198/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_utils.f90.o -c ../src/api/utils.f90 -../src/api/utils.f90:57:72: +[194/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 +../src/freq/io.f90:81:30: - 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char - | 1 -Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] -[199/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aespot.f90.o -c ../src/aespot.f90 + 81 | character(len=5) :: adum + | 1 +Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] +[195/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_timing.f90.o -c ../src/timing.f90 +[196/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[197/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[198/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[199/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[200/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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.f90:89:15: + + 89 | if(at(jmin).eq.1) then + | ^ +Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shake_module.f90:53:30: + + 53 | integer :: iat,jat,i,j,jmin + | ^ +note: ‘jmin’ was declared here +[201/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[202/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readin.f90.o -c ../src/readin.f90 +../src/readin.f90:337:31: + + 337 | subroutine readlog(fname,nat,at,xyz,nstruc) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/readin.f90:348:26: + + 348 | real(wp) :: floats(3),f + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/readin.f90:350:18: + + 350 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/readin.f90:350:31: + + 350 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] +../src/readin.f90:292:21: + + 292 | integer :: i,j,k,l,err + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[203/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 +[204/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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/) @@ -5219,7 +4956,886 @@ 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[200/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intgrad.f90.o -c ../src/intgrad.f90 +[205/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 +[206/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 +../src/type/molecule.f90:738:16: + + 738 | integer :: i,iat + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:688:23: + + 688 | integer :: iat,info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:61: + + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:52: + + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:27: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:226:32: + + 226 | integer, allocatable :: id(:) + | 1 +Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:32: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:22: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:227:54: + + 227 | character(len=symbolLength), allocatable :: sTmp(:) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:646:0: + + 646 | pure function molecular_mass(self) result(molmass) +Warning: ‘molecular_mass’ defined but not used [-Wunused-function] +../src/type/molecule.f90:566:63: + + 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/molecule.f90:571:37: + + 571 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[207/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 +[208/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_filetools.F90.o -c ../src/filetools.F90 +[209/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[210/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_esp.f.o -c ../src/esp.f +../src/esp.f:404:17: + + 404 | integer i,j,k,nbin,bin(10) + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/esp.f:316:17: + + 316 | dimension d(3),dd(84),ddd(35) + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/esp.f:258:46: + + 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/esp.f:256:21: + + 256 | integer i,j,k,l,iprimcount,jprimcount + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/esp.f:257:45: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/esp.f:257:48: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/esp.f:257:40: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/esp.f:257:42: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/esp.f:257:51: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/esp.f:257:54: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/esp.f:196:45: + + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/esp.f:196:37: + + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/esp.f:196:41: + + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] +../src/esp.f:180:41: + + 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, + | 1 +Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] +../src/esp.f:194:21: + + 194 | integer i,j,k,l,iprimcount,jprimcount,ppp + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/esp.f:195:45: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/esp.f:195:48: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/esp.f:195:40: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/esp.f:195:42: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/esp.f:195:51: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/esp.f:195:54: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/esp.f:196:33: + + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/esp.f:197:25: + + 197 | real*8 tt1,ttt,thr,cce,pthr2 + | 1 +Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] +[211/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 +../src/solv/gbsa.f90:1136:18: + + 1136 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:17: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:26: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:45: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:33: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:48: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:33: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:20: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:30: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:36: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:42: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1101:20: + + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:22: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:25: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:24: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:29: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:17: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:21: + + 1100 | real(wp) :: grddbi,grddbj + | 1 +Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:28: + + 1100 | real(wp) :: grddbi,grddbj + | 1 +Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:15: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:17: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:19: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1092:16: + + 1092 | integer :: kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:23: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:52: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:17: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1101:22: + + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:24: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:28: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:20: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:20: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1033:40: + + 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:1012:26: + + 1012 | real(wp) :: hbed, dhbed + | 1 +Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:24: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1012:19: + + 1012 | real(wp) :: hbed, dhbed + | 1 +Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:17: + + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1015:16: + + 1015 | integer :: j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:22: + + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1013:34: + + 1013 | real(wp) :: smaxd, sasad, sasaw + | 1 +Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:18: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:36: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:32: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:28: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:23: + + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:18: + + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:932:49: + + 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:948:18: + + 948 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:851:18: + + 851 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:603:32: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:37: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:52: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:35: + + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:45: + + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:30: + + 528 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:40: + + 528 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:29: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:39: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:64: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:34: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:39: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:44: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:220:29: + + 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[212/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 +../src/wrgbw.f90:82:55: + + 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +[213/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 +../src/axis_trafo.f90:401:5: + + 401 | 80 evec(j,1)=-evec(j,1) + | 1 +Warning: Label 80 at (1) defined but not used [-Wunused-label] +../src/axis_trafo.f90:337:34: + + 337 | subroutine axis3(mode,numat,nat,coord,coordout,eig) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:238:30: + + 238 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:152:27: + + 152 | real(wp) :: xsum,eps,ams + | 1 +Warning: Unused variable ‘ams’ declared at (1) [-Wunused-variable] +../src/axis_trafo.f90:152:23: + + 152 | real(wp) :: xsum,eps,ams + | 1 +Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] +../src/axis_trafo.f90:152:19: + + 152 | real(wp) :: xsum,eps,ams + | 1 +Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] +../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] +[214/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 +../src/solv/cosmo.f90:835:41: + + 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:810:18: + + 810 | real(wp) rcutn2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:719:29: + + 719 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:719:33: + + 719 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:719:37: + + 719 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:722:69: + + 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) + | 1 +Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:720:18: + + 720 | real(wp) :: fep + | 1 +Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:722:59: + + 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) + | 1 +Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:44: + + 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:48: + + 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:52: + + 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:650:36: + + 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:40: + + 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:26: + + 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:647:26: + + 647 | real(wp) :: tol, r_norm + | 1 +Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:650:47: + + 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:650:59: + + 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:549:44: + + 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:549:48: + + 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:549:52: + + 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:549:40: + + 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:550:26: + + 550 | real(wp) :: tol, r_norm + | 1 +Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:553:59: + + 553 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:401:27: + + 401 | real(wp) :: xx(1), esolv, keps + | 1 +Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:374:37: + + 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:374:52: + + 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:401:20: + + 401 | real(wp) :: xx(1), esolv, keps + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:374:42: + + 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:347:30: + + 347 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:347:35: + + 347 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:347:40: + + 347 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:289:39: + + 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:289:64: + + 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:247:27: + + 247 | subroutine update(self, env, num, xyz) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:247:32: + + 247 | subroutine update(self, env, num, xyz) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[215/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 + | 1 +Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:43:40: + + 43 | character(len=:), allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:50:7: + + 50 | if (error /= 0) then + | ^ +Warning: ‘error’ is used uninitialized [-Wuninitialized] +../src/io/reader/genformat.f90:45:19: + + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | ^ +note: ‘error’ declared here +[216/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 +[217/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_embedding.f90.o -c ../src/embedding.f90 +../src/embedding.f90:269:17: + + 269 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/embedding.f90:66:30: + + 66 | subroutine read_pcem(iunit,env,pcem,jData) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[218/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_geosum.f90.o -c ../src/geosum.f90 +../src/geosum.f90:34:22: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:16: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:28: + + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:35:26: + + 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:26: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:34: + + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:13: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:20: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:24: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:28: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] +[219/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 +[220/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 +[221/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[222/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 +../src/solv/cpx.F90:115:31: + + 115 | subroutine print_cpcmx(self,verbose) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:86: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘conv_crit’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:58: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘energy_gas’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:86:46: + + 86 | type(error_type), allocatable :: error + | 1 +Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] +../src/solv/cpx.F90:77:76: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘max_cycle’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:64: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘probe’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:35: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:47: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:66: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘t’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:99: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Dummy argument ‘total_energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/solv/cpx.F90:62:46: + + 62 | type(error_type), allocatable :: error + | 1 +Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] +../src/solv/cpx.F90:55:31: + + 55 | subroutine setup_cpcmx(self, env, solvent) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:55:45: + + 55 | subroutine setup_cpcmx(self, env, solvent) + | 1 +Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] +[223/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 +[224/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 +[225/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 @@ -5600,506 +6216,81 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[201/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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.f90:89:15: - - 89 | if(at(jmin).eq.1) then - | ^ -Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shake_module.f90:53:30: - - 53 | integer :: iat,jat,i,j,jmin - | ^ -note: ‘jmin’ was declared here -[202/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readin.f90.o -c ../src/readin.f90 -../src/readin.f90:337:31: - - 337 | subroutine readlog(fname,nat,at,xyz,nstruc) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/readin.f90:348:26: - - 348 | real(wp) :: floats(3),f - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:18: - - 350 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:31: - - 350 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] -../src/readin.f90:292:21: - - 292 | integer :: i,j,k,l,err - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[203/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lidep.f90.o -c ../src/lidep.f90 -../src/lidep.f90:520:49: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:520:27: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:534:15: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:44: - - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:45: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:534:45: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:35: - - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:17: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:35: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:42: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:53: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:473:48: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:473:26: +[226/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 +../src/intmodes.f90:897:26: - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + 897 | pure subroutine cma(nat,at,xyz,sum3) | 1 -Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:491:36: - - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:15: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:44: - - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:44: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:487:45: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:35: - - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:17: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:35: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:42: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:491:46: - - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:52: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:433:20: - - 433 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lidep.f90:433:22: - - 433 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/lidep.f90:423:31: - - 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) - | 1 -Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:364:24: - - 364 | integer :: i,j,imax - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/lidep.f90:364:19: - - 364 | integer :: i,j,imax - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:173:16: - - 173 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:177:34: - - 177 | real(wp),allocatable :: P(:,:),P2(:,:) - | 1 -Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] -../src/lidep.f90:177:42: - - 177 | real(wp),allocatable :: P(:,:),P2(:,:) - | 1 -Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:19: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:25: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:27: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[204/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:43:40: - - 43 | character(len=:), allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:50:7: - - 50 | if (error /= 0) then - | ^ -Warning: ‘error’ is used uninitialized [-Wuninitialized] -../src/io/reader/genformat.f90:45:19: - - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | ^ -note: ‘error’ declared here -[205/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[206/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cube.f90.o -c ../src/cube.f90 -../src/cube.f90:223:40: - - 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/cube.f90:38:41: - - 38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis) - | 1 -Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument] -../src/cube.f90:63:23: - - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/cube.f90:62:18: +../src/intmodes.f90:275:18: - 62 | real*8 thr,thr3,intcut,intcut2,boff + 275 | integer :: i,j,k,m,nm,ntot,mm | 1 -Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:55: - - 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/cube.f90:63:30: - - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:53: - - 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod - | 1 -Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] -[207/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 -../src/freq/io.f90:81:30: - - 81 | character(len=5) :: adum - | 1 -Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] -[208/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 -[209/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 -[210/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 -[211/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 -[212/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 -[213/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 -[214/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_esp.f.o -c ../src/esp.f -../src/esp.f:404:17: - - 404 | integer i,j,k,nbin,bin(10) - | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/esp.f:316:17: - - 316 | dimension d(3),dd(84),ddd(35) - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/esp.f:258:46: - - 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/esp.f:256:21: - - 256 | integer i,j,k,l,iprimcount,jprimcount - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/esp.f:257:45: - - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/esp.f:257:48: - - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/esp.f:257:40: - - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/esp.f:257:42: - - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/esp.f:257:51: +../src/intmodes.f90:275:33: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/esp.f:257:54: - - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/esp.f:196:45: - - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/esp.f:196:37: - - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/esp.f:196:41: - - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] -../src/esp.f:180:41: - - 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, - | 1 -Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] -../src/esp.f:194:21: - - 194 | integer i,j,k,l,iprimcount,jprimcount,ppp - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/esp.f:195:45: - - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/esp.f:195:48: +../src/intmodes.f90:264:33: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/esp.f:195:40: + 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: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/esp.f:195:42: +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:276:16: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/esp.f:195:51: + 276 | real(wp) :: r,sum3(3),one + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:106:21: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/esp.f:195:54: + 106 | subroutine bzmat(n,at,xyzin,bmat) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:117:23: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/esp.f:196:33: + 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: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/esp.f:197:25: + 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: - 197 | real*8 tt1,ttt,thr,cce,pthr2 - | 1 -Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[215/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 -../src/io/reader/orca.f90:50:41: + 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: - 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: + 37 | integer k,j,kl,l,lend,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:36:16: - 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[216/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 -[217/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 -[218/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 -[219/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer.f90.o -c ../src/io/writer.f90 + 36 | real(wp) norm + | 1 +Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] +[227/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 +[228/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coffee.f90.o -c ../src/coffee.f90 +[229/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 +[230/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[220/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 -[221/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_data.f90.o -c ../src/iff/data.f90 -[222/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 -[223/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 -[224/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 -../src/axis_trafo.f90:401:5: - - 401 | 80 evec(j,1)=-evec(j,1) - | 1 -Warning: Label 80 at (1) defined but not used [-Wunused-label] -../src/axis_trafo.f90:337:34: - - 337 | subroutine axis3(mode,numat,nat,coord,coordout,eig) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:238:30: - - 238 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:152:27: - - 152 | real(wp) :: xsum,eps,ams - | 1 -Warning: Unused variable ‘ams’ declared at (1) [-Wunused-variable] -../src/axis_trafo.f90:152:23: - - 152 | real(wp) :: xsum,eps,ams - | 1 -Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] -../src/axis_trafo.f90:152:19: - - 152 | real(wp) :: xsum,eps,ams - | 1 -Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -../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] -[225/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 +[231/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_data.f90.o -c ../src/iff/data.f90 +[232/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 +[233/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 +[234/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 +[235/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 ../src/lbfgs_anc/lbfgs.f90:161:25: 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) @@ -6115,42 +6306,9 @@ 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[226/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 -[227/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_data.f90.o -c ../src/type/data.f90 -[228/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 -[229/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o -c ../src/tblite/mapping.F90 -../src/tblite/mapping.F90:64:54: - - 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/mapping.F90:64:49: - - 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/mapping.F90:153:34: - - 153 | subroutine feature_not_implemented(env) - | ^ -Warning: ‘feature_not_implemented’ defined but not used [-Wunused-function] -[230/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coffee.f90.o -c ../src/coffee.f90 -[231/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[232/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 -[233/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 -[234/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_filetools.F90.o -c ../src/filetools.F90 -[235/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 -../src/solv/model.f90:187:19: - - 187 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[236/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_param.f90.o -c ../src/docking/param.f90 +[236/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 +[237/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 +[238/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_param.f90.o -c ../src/docking/param.f90 ../src/docking/param.f90:1016:41: 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 @@ -6211,71 +6369,32 @@ 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) | 1 Warning: Unused dummy argument ‘l2’ at (1) [-Wunused-dummy-argument] -[237/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_embedding.f90.o -c ../src/embedding.f90 -../src/embedding.f90:269:17: +[239/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 +[240/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_data.f90.o -c ../src/type/data.f90 +[241/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o -c ../src/tblite/mapping.F90 +../src/tblite/mapping.F90:64:54: - 269 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/embedding.f90:66:30: + 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/mapping.F90:64:49: - 66 | subroutine read_pcem(iunit,env,pcem,jData) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[238/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 + 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/tblite/mapping.F90:153:34: + + 153 | subroutine feature_not_implemented(env) + | ^ +Warning: ‘feature_not_implemented’ defined but not used [-Wunused-function] +[242/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 +[243/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[239/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 -../src/gfnff/neighbor.f90:596:33: - - 596 | integer :: i,j,s,k,kk, lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:595:37: - - 595 | integer :: trVecInt2(3,iTrDim) - | 1 -Warning: Unused variable ‘trvecint2’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:547:48: - - 547 | integer :: k, l, iTrdum, sizenb, sizeindx, jdum - | 1 -Warning: Unused variable ‘sizeindx’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:515:20: - - 515 | integer :: j,k,iTr,counter,counter2 - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:387:21: - - 387 | integer :: indx - | 1 -Warning: Unused variable ‘indx’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:107:36: - - 107 | subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param) - | 1 -Warning: Unused dummy argument ‘rab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/neighbor.f90:583:4: - - 583 | function vecNorm(vector) result(vectorNorm) - | ^ -Warning: ‘vecnorm’ defined but not used [-Wunused-function] -../src/gfnff/neighbor.f90:306:17: - - 306 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then - | ^ -Warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] -../src/gfnff/neighbor.f90:154:20: - - 154 | real(wp) :: sh - | ^ -note: ‘sh’ was declared here -[240/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 -[241/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 +[244/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 ../src/type/anc.f90:500:89: 20 | use xtb_mctc_blas @@ -6294,235 +6413,73 @@ 302 | subroutine generate_anc_packed(self,xyz,hess,pr) | ^ Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[242/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_geosum.f90.o -c ../src/geosum.f90 -../src/geosum.f90:34:22: +[245/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 +../src/xtb/repulsion.F90:186:41: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:16: + 186 | real(wp) :: alpha, zeff, kExp, cutoff2 + | 1 +Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] +[246/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 +[247/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 +../src/metadynamic.f90:195:41: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:28: + 195 | subroutine set_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:39: - 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: + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:43: - 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:26: + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:91:46: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:34: + 91 | subroutine load_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:21:37: - 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: + 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:36:18: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:20: + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:36:20: - 31 | real*8 brad,r,xxx,yyy,zzz,avv + 36 | integer :: i,j,k,iref,iat | 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] -[243/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 -../src/gfnff/gdisp0.f90:1072:60: - - 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1050:42: - - 1050 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:1020:27: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:32: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:63: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:54: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:58: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:47: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:17: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:24: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:40: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:141:46: - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:34: + 141 | open(unit, file=metavar%fname, iostat=stat) + | ^ +Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] +../src/metadynamic.f90:126:40: - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:17: + 126 | integer :: ii, nn, mm, cc, stat, unit + | ^ +note: ‘unit’ declared here +[248/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_topology.f90.o -c ../src/topology.f90 +../src/topology.f90:137:17: - 1020 | integer :: iat, jat, ati, atj, ij, img + 137 | integer :: iat, neigh | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:36: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:41: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:22: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:25: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:37: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:21: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:33: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:50: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:41: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:45: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:805:36: - - 805 | & (dispm, mol, neighs, neighs3, neighlist, par, weighting_factor, & - | 1 -Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:714:29: - - 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘fraglist’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:714:48: - - 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:118:36: - - 118 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:58:36: - - 58 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:43:28: - - 43 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) - | ^ -Warning: ‘weight_references’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:162:24: - - 162 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) - | ^ -Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:407:29: - - 407 | subroutine disp_gradient_latp & - | ^ -Warning: ‘disp_gradient_latp’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:804:33: - - 804 | subroutine d3_full_gradient_neigh & - | ^ -Warning: ‘d3_full_gradient_neigh’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:865:28: - - 865 | subroutine d3_gradient_neigh & - | ^ -Warning: ‘d3_gradient_neigh’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:1213:43: - - 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) - | ^ -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[244/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 -../src/type/coulomb.f90:177:21: +[249/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[250/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 +../src/solv/model.f90:187:19: - 177 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[245/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 + 187 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[251/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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) @@ -6593,187 +6550,209 @@ 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -[246/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 -../src/intmodes.f90:897:26: +[252/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 +../src/wrmodef.f90:37:37: - 897 | pure subroutine cma(nat,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:275:18: + 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: - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:275:33: + 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: - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:264:33: + 30 | real(wp) :: norm,w + | 1 +Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:18:37: - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + 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] +[253/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 +../src/gfnff/neighbor.f90:596:33: + + 596 | integer :: i,j,s,k,kk, lin | 1 -Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:264:40: +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:595:37: - 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: + 595 | integer :: trVecInt2(3,iTrDim) + | 1 +Warning: Unused variable ‘trvecint2’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:547:48: - 276 | real(wp) :: r,sum3(3),one - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:106:21: + 547 | integer :: k, l, iTrdum, sizenb, sizeindx, jdum + | 1 +Warning: Unused variable ‘sizeindx’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:515:20: - 106 | subroutine bzmat(n,at,xyzin,bmat) + 515 | integer :: j,k,iTr,counter,counter2 + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:387:21: + + 387 | integer :: indx | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:117:23: +Warning: Unused variable ‘indx’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:107:36: - 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: + 107 | subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param) + | 1 +Warning: Unused dummy argument ‘rab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/neighbor.f90:583:4: - 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: + 583 | function vecNorm(vector) result(vectorNorm) + | ^ +Warning: ‘vecnorm’ defined but not used [-Wunused-function] +../src/gfnff/neighbor.f90:306:17: - 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: + 306 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then + | ^ +Warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] +../src/gfnff/neighbor.f90:154:20: - 37 | integer k,j,kl,l,lend,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:36:16: + 154 | real(wp) :: sh + | ^ +note: ‘sh’ was declared here +[254/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 +../src/disp/dftd3.f90:745:60: - 36 | real(wp) norm - | 1 -Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[247/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrbas.f90.o -c ../src/wrbas.f90 -../src/wrbas.f90:18:56: + 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: - 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] -[248/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 -../src/metadynamic.f90:195:41: + 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: - 195 | subroutine set_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:39: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:32: - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:43: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:63: - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:91:46: + 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: - 91 | subroutine load_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:21:37: + 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: - 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:36:18: + 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: - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:36:20: + 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: - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:141:46: + 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: - 141 | open(unit, file=metavar%fname, iostat=stat) - | ^ -Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] -../src/metadynamic.f90:126:40: + 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: - 126 | integer :: ii, nn, mm, cc, stat, unit - | ^ -note: ‘unit’ declared here -[249/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 -../src/type/calculator.f90:179:66: + 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: - 179 | polgrad(1, ii) = (alphar(1, 1) - alphal(1, 1)) * step2 - | ^ -Warning: ‘alphar[0]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: + 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: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[0]’ was declared here -../src/type/calculator.f90:180:66: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:36: - 180 | polgrad(2, ii) = (alphar(1, 2) - alphal(1, 2)) * step2 - | ^ -Warning: ‘alphar[3]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:41: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[3]’ was declared here -../src/type/calculator.f90:181:66: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:22: - 181 | polgrad(3, ii) = (alphar(2, 2) - alphal(2, 2)) * step2 - | ^ -Warning: ‘alphar[4]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:25: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[4]’ was declared here -../src/type/calculator.f90:182:66: + 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: - 182 | polgrad(4, ii) = (alphar(1, 3) - alphal(1, 3)) * step2 - | ^ -Warning: ‘alphar[6]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: + 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: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[6]’ was declared here -../src/type/calculator.f90:183:66: + 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: - 183 | polgrad(5, ii) = (alphar(2, 3) - alphal(2, 3)) * step2 - | ^ -Warning: ‘alphar[7]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: + 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: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[7]’ was declared here -../src/type/calculator.f90:184:66: + 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: - 184 | polgrad(6, ii) = (alphar(3, 3) - alphal(3, 3)) * step2 - | ^ -Warning: ‘alphar[8]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: + 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: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[8]’ was declared here -[250/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_topology.f90.o -c ../src/topology.f90 -../src/topology.f90:137:17: + 72 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:884:0: - 137 | integer :: iat, neigh - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -[251/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 + 884 | elemental function pair_scale(iat, jat) result(scale) +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[255/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 ../src/sphereparam.f90:838:24: 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz @@ -6874,305 +6853,246 @@ 168 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -[252/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 -../src/gfnff/gfnff_param.f90:356:31: - - 356 | subroutine gfnff_set_param(n, gen, param) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -[253/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[254/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 -../src/disp/dftd3.f90:745:60: +[256/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iniq.f90.o -c ../src/iniq.f90 +[257/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 +../src/gfnff/gdisp0.f90:1072:60: - 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + 1072 | 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: +../src/gfnff/gdisp0.f90:1050:42: - 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & + 1050 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & | 1 Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:693:27: +../src/gfnff/gdisp0.f90:1020:27: - 693 | integer :: iat, jat, ati, atj, ij, img + 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:32: +../src/gfnff/gdisp0.f90:1020:32: - 693 | integer :: iat, jat, ati, atj, ij, img + 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:63: +../src/gfnff/gdisp0.f90:1022:63: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1022 | 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: +../src/gfnff/gdisp0.f90:1022:54: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1022 | 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: +../src/gfnff/gdisp0.f90:1022:58: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1022 | 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: +../src/gfnff/gdisp0.f90:1023:47: - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + 1023 | 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: +../src/gfnff/gdisp0.f90:1023:17: - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + 1023 | 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: +../src/gfnff/gdisp0.f90:1023:24: - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + 1023 | 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: +../src/gfnff/gdisp0.f90:1023:40: - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + 1023 | 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: +../src/gfnff/gdisp0.f90:1023:34: - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + 1023 | 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: +../src/gfnff/gdisp0.f90:1020:17: - 693 | integer :: iat, jat, ati, atj, ij, img + 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:36: +../src/gfnff/gdisp0.f90:1020:36: - 693 | integer :: iat, jat, ati, atj, ij, img + 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:41: +../src/gfnff/gdisp0.f90:1020:41: - 693 | integer :: iat, jat, ati, atj, ij, img + 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:22: +../src/gfnff/gdisp0.f90:1020:22: - 693 | integer :: iat, jat, ati, atj, ij, img + 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:25: +../src/gfnff/gdisp0.f90:1022:25: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1022 | 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: +../src/gfnff/gdisp0.f90:1022:37: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1022 | 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: +../src/gfnff/gdisp0.f90:1022:21: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1022 | 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: +../src/gfnff/gdisp0.f90:1022:33: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1022 | 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: +../src/gfnff/gdisp0.f90:1022:50: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1022 | 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: +../src/gfnff/gdisp0.f90:1022:41: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1022 | 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: +../src/gfnff/gdisp0.f90:1022:45: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1022 | 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: +../src/gfnff/gdisp0.f90:805:36: - 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & - | 1 + 805 | & (dispm, mol, neighs, neighs3, neighlist, par, weighting_factor, & + | 1 Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:393:38: +../src/gfnff/gdisp0.f90:714:29: - 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & - | 1 + 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘fraglist’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gdisp0.f90:714:48: + + 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & + | 1 Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:72:36: +../src/gfnff/gdisp0.f90:118:36: - 72 | integer :: iat, ati, iref, icount + 118 | integer :: iat, ati, iref, icount | 1 Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:884:0: +../src/gfnff/gdisp0.f90:58:36: - 884 | elemental function pair_scale(iat, jat) result(scale) -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[255/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 -../src/ptb/calculator.F90:185:45: + 58 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:43:28: - 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:186:17: + 43 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) + | ^ +Warning: ‘weight_references’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:162:24: - 186 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:186:27: + 162 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) + | ^ +Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:407:29: - 186 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:186:41: + 407 | subroutine disp_gradient_latp & + | ^ +Warning: ‘disp_gradient_latp’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:804:33: - 186 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:185:40: + 804 | subroutine d3_full_gradient_neigh & + | ^ +Warning: ‘d3_full_gradient_neigh’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:865:28: - 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:185:57: + 865 | subroutine d3_gradient_neigh & + | ^ +Warning: ‘d3_gradient_neigh’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:1213:43: - 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:185:66: + 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) + | ^ +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[258/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 +../src/type/coulomb.f90:177:21: - 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:185:30: + 177 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[259/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 +../src/type/calculator.f90:179:66: - 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:186:34: + 179 | polgrad(1, ii) = (alphar(1, 1) - alphal(1, 1)) * step2 + | ^ +Warning: ‘alphar[0]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: - 186 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:110:57: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[0]’ was declared here +../src/type/calculator.f90:180:66: - 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:124:22: + 180 | polgrad(2, ii) = (alphar(1, 2) - alphal(1, 2)) * step2 + | ^ +Warning: ‘alphar[3]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: - 124 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:125:24: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[3]’ was declared here +../src/type/calculator.f90:181:66: - 125 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:122:47: + 181 | polgrad(3, ii) = (alphar(2, 2) - alphal(2, 2)) * step2 + | ^ +Warning: ‘alphar[4]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: - 122 | character(len=:), allocatable :: filename - | 1 -Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:123:20: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[4]’ was declared here +../src/type/calculator.f90:182:66: - 123 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:110:41: + 182 | polgrad(4, ii) = (alphar(1, 3) - alphal(1, 3)) * step2 + | ^ +Warning: ‘alphar[6]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: - 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] -[256/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[6]’ was declared here +../src/type/calculator.f90:183:66: + + 183 | polgrad(5, ii) = (alphar(2, 3) - alphal(2, 3)) * step2 + | ^ +Warning: ‘alphar[7]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[7]’ was declared here +../src/type/calculator.f90:184:66: + + 184 | polgrad(6, ii) = (alphar(3, 3) - alphal(3, 3)) * step2 + | ^ +Warning: ‘alphar[8]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[8]’ was declared here +[260/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f ../src/disp/dftd3.f:345:4: 345 | 999 continue @@ -7868,168 +7788,120 @@ 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[257/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[258/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[259/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_header.f90.o -c ../src/header.f90 -[260/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 -[261/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 -../src/extern/turbomole.f90:562:40: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:46: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:76: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:23: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:52: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:36: - - 547 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:25: +[261/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 +../src/pocketscan.f90:120:30: - 547 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:469:32: + 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/pocketscan.f90:243:16: - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:35: + 243 | integer i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:234:30: - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:38: + 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: - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:212:26: + 32 | character*2 dummy + | 1 +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:28:22: - 212 | character(len=255) atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:180:88: + 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[262/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 +../src/gfnff/gfnff_param.f90:356:31: - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:46: + 356 | subroutine gfnff_set_param(n, gen, param) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +[263/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 +../src/main/geometry.f90:131:16: - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:52: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:18: - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:112:19: + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:19: - 112 | integer :: i,ich + 133 | integer :: imax,imin | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:116:19: +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:24: - 116 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:113:25: + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:18: - 113 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:85:63: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:22: - 85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:504:6: + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:20: - 504 | if(nl.lt.2)then - | ^ -Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/turbomole.f90:467:26: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:22: - 467 | integer n, iunit, i, nl, j, nn - | ^ -note: ‘nl’ was declared here -[262/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 -../src/extern/mopac.f90:361:36: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:24: - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:361:25: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:149:25: - 361 | subroutine writeInfo(self, unit, mol) + 149 | real(wp) :: moments(3) | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:270:42: +Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:18: - 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: + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:23: - 297 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:301:19: + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:462:29: - 301 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:298:25: + 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: - 298 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:270:63: + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:290:23: - 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: + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:419:27: - 202 | real(wp) :: dum(10),edum + 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) | 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] -[263/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constr.f90.o -c ../src/constr.f90 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[264/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 @@ -8155,9 +8027,230 @@ 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^ note: ‘d2jk’ was declared here -[264/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 -[265/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iniq.f90.o -c ../src/iniq.f90 -[266/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 +[265/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 +../src/ptb/calculator.F90:185:45: + + 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:186:17: + + 186 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:186:27: + + 186 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:186:41: + + 186 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:185:40: + + 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:185:57: + + 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:185:66: + + 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:185:30: + + 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:186:34: + + 186 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:110:57: + + 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:124:22: + + 124 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:125:24: + + 125 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:122:47: + + 122 | character(len=:), allocatable :: filename + | 1 +Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:123:20: + + 123 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:110:41: + + 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] +[266/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[267/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 +../src/extern/turbomole.f90:562:40: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:46: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:76: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:23: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:52: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:547:36: + + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:547:25: + + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:469:32: + + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:469:35: + + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:469:38: + + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:212:26: + + 212 | character(len=255) atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:180:88: + + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + | 1 +Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:180:46: + + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + | 1 +Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:180:52: + + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + | 1 +Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:112:19: + + 112 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:116:19: + + 116 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:113:25: + + 113 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:85:63: + + 85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:504:6: + + 504 | if(nl.lt.2)then + | ^ +Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/turbomole.f90:467:26: + + 467 | integer n, iunit, i, nl, j, nn + | ^ +note: ‘nl’ was declared here +[268/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 ../src/iff/iff_energy.f90:979:63: 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i @@ -8638,7 +8731,14 @@ 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^ note: ‘rab_solu_solv.dim[1].ubound’ was declared here -[267/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 +[269/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_header.f90.o -c ../src/header.f90 +[270/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[271/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 ../src/constrain_param.f90:1569:19: 1569 | real(wp) :: ddum @@ -8914,7 +9014,111 @@ 117 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[268/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_json.F90.o -c ../src/main/json.F90 +[272/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_restart.f90.o -c ../src/restart.f90 +../src/restart.f90:203:32: + + 203 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:182:27: + + 182 | subroutine writeRestart(env,wfx,fname,gfn_method) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:107:19: + + 107 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/restart.f90:33:41: + + 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:47:19: + + 47 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[273/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:16: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:46: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:24: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/single.f90:48:24: + + 48 | type(tb_pcem) :: pcem + | 1 +Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] +[274/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[275/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 +../src/extern/driver.f90:271:23: + + 271 | subroutine checkExe(env,name,prog) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:255:36: + + 255 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:255:25: + + 255 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:75:42: + + 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:115:25: + + 115 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/driver.f90:75:63: + + 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:59:40: + + 59 | subroutine newDriverCalculator(self, env, ext) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:161:71: + + 161 | call generateFileName(tmpname, 'xtbdriver', extension, mol%ftype) + | ^ +Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/driver.f90:268:24: + + 268 | end subroutine writeInfo + | ^ +note: ‘.extension’ was declared here +[276/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_json.F90.o -c ../src/main/json.F90 ../src/main/json.F90:591:28: 591 | (ijson, mol, wfx, calc, sccres, freqres) @@ -8970,59 +9174,286 @@ 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) | ^ Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] -[269/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_single.f90.o -c ../src/single.f90 -../src/single.f90:43:50: +[277/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_vertical.f90.o -c ../src/vertical.f90 +[278/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 +[279/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 +../src/eeq_model.f90:1078:18: - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:16: + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1087:17: - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + 1087 | real(wp) :: cf ! convergence factor + | 1 +Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1068:41: + + 1068 | real(wp),allocatable :: dAmatdL(:,:,:) + | 1 +Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:36: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1078:27: + + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1070:41: + + 1070 | real(wp),allocatable :: dXvecdL(:,:,:) + | 1 +Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:35: + + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:20: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:20: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:27: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:20: + + 1075 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:22: + + 1075 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:16: + + 1076 | real(wp) :: r,rij(3),r2 | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:46: +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:26: - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:29: + + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1089:36: + + 1089 | integer :: rep_cn(3) + | 1 +Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:23: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:27: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:46: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1 -Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:24: +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1085:20: - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/single.f90:48:24: + 1085 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:18: - 48 | type(tb_pcem) :: pcem - | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[270/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 -../src/pocketscan.f90:120:30: + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:36: - 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: + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:27: - 243 | integer i,j,k + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:20: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:20: + + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:27: + + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:20: + + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:22: + + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:16: + + 733 | real(wp) :: r,rij(3),r2 | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:26: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:23: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:27: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:46: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:742:20: + + 742 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:383:27: + + 383 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:20: + + 381 | integer :: i,j,k,l + | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:234:30: +../src/eeq_model.f90:381:22: - 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: + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:17: - 32 | character*2 dummy + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:20: + + 275 | integer :: dx,dy,dz,i,itr | 1 -Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:28:22: +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:23: - 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:277:19: + + 277 | real(wp) :: t(3),dtmp,stmp(3) + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:17: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:20: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:23: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:247:19: + + 247 | real(wp) :: t(3) + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:184:22: + + 184 | real(wp) :: gVec(3) | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[271/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:17: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:22: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:27: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:32: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:96:44: + + 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) + | 1 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:34: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:39: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:44: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:49: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] +[280/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 +[281/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 @@ -9228,390 +9659,94 @@ 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[272/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_vertical.f90.o -c ../src/vertical.f90 -[273/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 -../src/extern/driver.f90:271:23: - - 271 | subroutine checkExe(env,name,prog) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:36: - - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:25: - - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:75:42: - - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:115:25: - - 115 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/driver.f90:75:63: - - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:59:40: - - 59 | subroutine newDriverCalculator(self, env, ext) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:161:71: - - 161 | call generateFileName(tmpname, 'xtbdriver', extension, mol%ftype) - | ^ -Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/driver.f90:268:24: - - 268 | end subroutine writeInfo - | ^ -note: ‘.extension’ was declared here -[274/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_restart.f90.o -c ../src/restart.f90 -../src/restart.f90:203:32: - - 203 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:182:27: - - 182 | subroutine writeRestart(env,wfx,fname,gfn_method) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:107:19: - - 107 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/restart.f90:33:41: - - 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:47:19: - - 47 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[275/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[276/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 -../src/wrgbw.f90:82:55: - - 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[277/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 +[282/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[278/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[279/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 -../src/wrmodef.f90:37:37: +[283/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 +../src/extern/orca.f90:741:36: - 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: + 741 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:670:40: - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 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] -[280/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 -[281/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 -[282/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[283/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 -../src/model_hessian.f90:2215:4: - - 2215 | 777 Do kAtom = 1, nAtoms - | 1 -Warning: Label 777 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2650:3: - - 2650 | 444 Continue - | 1 -Warning: Label 444 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2502:3: - - 2502 | 20 Continue - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2279:3: - - 2279 | 10 Continue - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2282:2: - - 2282 | 5 Continue - | 1 -Warning: Label 5 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:1817:17: +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:691:17: - 1817 | real(wp) :: es,expterm,erfterm + 691 | integer :: i,j,err | 1 -Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1790:45: - - 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES - | 1 -Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1818:19: - - 1818 | real(wp) :: htmp,rxr(3,3) - | 1 -Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1812:22: - - 1812 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1816:21: - - 1816 | real(wp) :: lambda - | 1 -Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:21: - - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:24: - - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1832:34: - - 1832 | real(wp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1815:27: - - 1815 | real(wp) :: arg,arg2,tmp,dtmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1589:21: - - 1589 | real(wp) :: rij(3),rij1,brij(3,2) - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1590:21: - - 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1591:21: - - 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1325:19: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:694:39: - 1325 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1194:19: + 694 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:670:46: - 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1193:35: + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:670:76: - 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:979:20: + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:670:52: - 979 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:593:19: + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:561:42: - 593 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:19: + 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:600:19: - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + 600 | integer :: i,ich | 1 -Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:24: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:29: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:34: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:469:30: - - 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij - | 1 -Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:470:30: - - 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk - | 1 -Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:471:30: - - 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl - | 1 -Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:473:19: +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:604:19: - 473 | real(wp) :: beta,tij,tau + 604 | logical :: inmol | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:472:35: - - 472 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:264:20: - - 264 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:3155:38: - - 3155 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) - | 1 -Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] -../src/model_hessian.f90:2133:21: - - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & - | 1 -Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2133:27: - - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2134:24: - - 2134 | & vdw(3,3), dr(3) - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:18: - - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:24: - - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:494:19: - - 494 | if (ij.le.kl) cycle torsion_lAt - | ^ -Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] -../src/model_hessian.f90:464:34: +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:601:25: - 464 | integer :: i,j,k,l,ic,jc,ij,kl - | ^ -note: ‘kl’ was declared here -[284/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 -../src/xtb/gfn0.f90:792:22: + 601 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:561:63: - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:792:17: + 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:465:17: - 792 | integer :: iZp, iSh + 465 | integer :: i,j,err, err2 | 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: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:469:39: - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:793:27: + 469 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:319:20: - 793 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:767:35: + 319 | function get_mem(env,nThread) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:275:31: - 767 | subroutine initCoulomb(self, nShell) - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -[285/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dynamic.f90.o -c ../src/dynamic.f90 + 275 | integer :: i, nel, mult, etc + | 1 +Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] +[284/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dynamic.f90.o -c ../src/dynamic.f90 ../src/dynamic.f90:895:0: 895 | integer function irand(n) @@ -9816,6 +9951,32 @@ 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^ note: ‘intgeo.offset’ was declared here +[285/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] [286/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_hessian.F90.o -c ../src/hessian.F90 ../src/hessian.F90:574:43: @@ -10012,415 +10173,7 @@ 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] -[287/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 -../src/eeq_model.f90:1078:18: - - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1087:17: - - 1087 | real(wp) :: cf ! convergence factor - | 1 -Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1068:41: - - 1068 | real(wp),allocatable :: dAmatdL(:,:,:) - | 1 -Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:36: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1078:27: - - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1070:41: - - 1070 | real(wp),allocatable :: dXvecdL(:,:,:) - | 1 -Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:35: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:20: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:20: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:27: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:20: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:22: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:16: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:26: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:29: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1089:36: - - 1089 | integer :: rep_cn(3) - | 1 -Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:23: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:27: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:46: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1085:20: - - 1085 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:18: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:36: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:27: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:20: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:20: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:27: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:20: - - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:22: - - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:16: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:26: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:23: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:27: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:46: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:742:20: - - 742 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:383:27: - - 383 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:20: - - 381 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:22: - - 381 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:17: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:20: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:23: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:277:19: - - 277 | real(wp) :: t(3),dtmp,stmp(3) - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:17: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:20: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:23: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:247:19: - - 247 | real(wp) :: t(3) - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:184:22: - - 184 | real(wp) :: gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:17: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:22: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:27: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:32: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:96:44: - - 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:34: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:39: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:44: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:49: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -[288/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 -../src/extern/orca.f90:741:36: - - 741 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:670:40: - - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:691:17: - - 691 | integer :: i,j,err - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:694:39: - - 694 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:670:46: - - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:670:76: - - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:670:52: - - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:561:42: - - 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:600:19: - - 600 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:604:19: - - 604 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:601:25: - - 601 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:561:63: - - 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:465:17: - - 465 | integer :: i,j,err, err2 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:469:39: - - 469 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:319:20: - - 319 | function get_mem(env,nThread) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:275:31: - - 275 | integer :: i, nel, mult, etc - | 1 -Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] -[289/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] -[290/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_set_module.f90.o -c ../src/set_module.f90 +[287/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_set_module.f90.o -c ../src/set_module.f90 ../src/set_module.f90:2636:19: 2636 | real(wp) :: ddum @@ -10786,7 +10539,38 @@ 437 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[291/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 +[288/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[289/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 ../src/rdcoord2.f90:286:20: 286 | logical :: exist @@ -10802,7 +10586,7 @@ 41 | integer :: j,k,ich,cs,cf,ncheck | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[292/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 +[290/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 ../src/docking/set_module.f90:331:22: 331 | real(wp) :: ddum @@ -10853,133 +10637,7 @@ 174 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -[293/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 -../src/iff/iff_lmo.f90:560:35: - - 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH - | 1 -Warning: Unused variable ‘coth’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:504:51: - - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | 1 -Warning: Unused variable ‘zi2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:504:56: - - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | 1 -Warning: Unused variable ‘zj2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:504:61: - - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | 1 -Warning: Unused variable ‘zl2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:77:53: - - 77 | subroutine setlmo(mol, n, nl, at, xyz, alp0, q, cn, c, lmo) - | 1 -Warning: Unused dummy argument ‘cn’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_lmo.f90:89:71: - - 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 - | 1 -Warning: Unused variable ‘cnfac’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:20: - - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 - | 1 -Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:48: - - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 - | 1 -Warning: Unused variable ‘dex’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:88:36: - - 88 | integer :: i, j, ii, ia1, imin, ind(n), ltmp(10*n), nlp, npi, nsig, ia2, ia3 - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:89:56: - - 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 - | 1 -Warning: Unused variable ‘lpcharge’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:29: - - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 - | 1 -Warning: Unused variable ‘p6pi’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:35: - - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 - | 1 -Warning: Unused variable ‘p6sig’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:31:20: - - 31 | subroutine trflmo(mol, n, nl, c, cl) - | ^ -Warning: ‘trflmo’ defined but not used [-Wunused-function] -../src/iff/iff_lmo.f90:527:34: - - 527 | IF (YXDIST .LE. 1.0D-9 .AND. DDD .GT. 0.0) then - | ^ -Warning: ‘yxdist’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:506:41: - - 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH - | ^ -note: ‘yxdist’ was declared here -../src/iff/iff_lmo.f90:549:33: - - 549 | YL3 = YL2*COSTH - ZL1*SINTH - | ^ -Warning: ‘costh’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:506:48: - - 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH - | ^ -note: ‘costh’ was declared here -../src/iff/iff_lmo.f90:548:33: - - 548 | YI3 = YI2*COSTH - ZI1*SINTH - | ^ -Warning: ‘yi2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:36: - - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘yi2’ was declared here -../src/iff/iff_lmo.f90:549:33: - - 549 | YL3 = YL2*COSTH - ZL1*SINTH - | ^ -Warning: ‘yl2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:46: - - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘yl2’ was declared here -../src/iff/iff_lmo.f90:567:33: - - 567 | IF (ABS(B1) .LT. ZERO .AND. ABS(B2) .LT. ZERO) then - | ^ -Warning: ‘xi2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:21: - - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘xi2’ was declared here -../src/iff/iff_lmo.f90:563:33: - - 563 | IF (ABS(A1) .LT. ZERO .AND. ABS(A2) .LT. ZERO) then - | ^ -Warning: ‘xl2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:31: - - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘xl2’ was declared here -[294/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 +[291/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 ../src/gfnff/gfnff_ini2.f90:2173:23: 2173 | integer i,j,no,nc,iTr @@ -11480,7 +11138,516 @@ 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^ note: ‘im’ was declared here -[295/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scc_core.f90.o -c ../src/scc_core.f90 +[292/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 +../src/iff/iff_lmo.f90:560:35: + + 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH + | 1 +Warning: Unused variable ‘coth’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:504:51: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | 1 +Warning: Unused variable ‘zi2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:504:56: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | 1 +Warning: Unused variable ‘zj2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:504:61: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | 1 +Warning: Unused variable ‘zl2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:77:53: + + 77 | subroutine setlmo(mol, n, nl, at, xyz, alp0, q, cn, c, lmo) + | 1 +Warning: Unused dummy argument ‘cn’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_lmo.f90:89:71: + + 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 + | 1 +Warning: Unused variable ‘cnfac’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:20: + + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:48: + + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘dex’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:88:36: + + 88 | integer :: i, j, ii, ia1, imin, ind(n), ltmp(10*n), nlp, npi, nsig, ia2, ia3 + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:89:56: + + 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 + | 1 +Warning: Unused variable ‘lpcharge’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:29: + + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘p6pi’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:35: + + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘p6sig’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:31:20: + + 31 | subroutine trflmo(mol, n, nl, c, cl) + | ^ +Warning: ‘trflmo’ defined but not used [-Wunused-function] +../src/iff/iff_lmo.f90:527:34: + + 527 | IF (YXDIST .LE. 1.0D-9 .AND. DDD .GT. 0.0) then + | ^ +Warning: ‘yxdist’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:506:41: + + 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH + | ^ +note: ‘yxdist’ was declared here +../src/iff/iff_lmo.f90:549:33: + + 549 | YL3 = YL2*COSTH - ZL1*SINTH + | ^ +Warning: ‘costh’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:506:48: + + 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH + | ^ +note: ‘costh’ was declared here +../src/iff/iff_lmo.f90:548:33: + + 548 | YI3 = YI2*COSTH - ZI1*SINTH + | ^ +Warning: ‘yi2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:36: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘yi2’ was declared here +../src/iff/iff_lmo.f90:549:33: + + 549 | YL3 = YL2*COSTH - ZL1*SINTH + | ^ +Warning: ‘yl2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:46: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘yl2’ was declared here +../src/iff/iff_lmo.f90:567:33: + + 567 | IF (ABS(B1) .LT. ZERO .AND. ABS(B2) .LT. ZERO) then + | ^ +Warning: ‘xi2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:21: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘xi2’ was declared here +../src/iff/iff_lmo.f90:563:33: + + 563 | IF (ABS(A1) .LT. ZERO .AND. ABS(A2) .LT. ZERO) then + | ^ +Warning: ‘xl2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:31: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘xl2’ was declared here +[293/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 +../src/model_hessian.f90:2215:4: + + 2215 | 777 Do kAtom = 1, nAtoms + | 1 +Warning: Label 777 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2650:3: + + 2650 | 444 Continue + | 1 +Warning: Label 444 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2502:3: + + 2502 | 20 Continue + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2279:3: + + 2279 | 10 Continue + | 1 +Warning: Label 10 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2282:2: + + 2282 | 5 Continue + | 1 +Warning: Label 5 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:1817:17: + + 1817 | real(wp) :: es,expterm,erfterm + | 1 +Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1790:45: + + 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES + | 1 +Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1818:19: + + 1818 | real(wp) :: htmp,rxr(3,3) + | 1 +Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1812:22: + + 1812 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1816:21: + + 1816 | real(wp) :: lambda + | 1 +Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1819:21: + + 1819 | real(wp) :: rcovij,rr + | 1 +Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1819:24: + + 1819 | real(wp) :: rcovij,rr + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1832:34: + + 1832 | real(wp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1815:27: + + 1815 | real(wp) :: arg,arg2,tmp,dtmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1589:21: + + 1589 | real(wp) :: rij(3),rij1,brij(3,2) + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1590:21: + + 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1591:21: + + 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1325:19: + + 1325 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1194:19: + + 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1193:35: + + 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:979:20: + + 979 | real(wp) :: alpha + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:593:19: + + 593 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:19: + + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:24: + + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:29: + + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:34: + + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:469:30: + + 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij + | 1 +Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:470:30: + + 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk + | 1 +Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:471:30: + + 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl + | 1 +Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:473:19: + + 473 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:472:35: + + 472 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:264:20: + + 264 | real(wp) :: alpha + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:3155:38: + + 3155 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) + | 1 +Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] +../src/model_hessian.f90:2133:21: + + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + | 1 +Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2133:27: + + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2134:24: + + 2134 | & vdw(3,3), dr(3) + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:18: + + 2135 | integer kxyz, lxyz + | 1 +Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:24: + + 2135 | integer kxyz, lxyz + | 1 +Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:494:19: + + 494 | if (ij.le.kl) cycle torsion_lAt + | ^ +Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/model_hessian.f90:464:34: + + 464 | integer :: i,j,k,l,ic,jc,ij,kl + | ^ +note: ‘kl’ was declared here +[294/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[295/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 +../src/iff/iff_ini.f90:580:14: + + 580 | iz = zeff(ia) + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/iff/iff_ini.f90:551:41: + + 551 | real(wp) :: aw(23, nat), covcn(nat) + | 1 +Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:35: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:24: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:88:82: + + 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset + | 1 +Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:47: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:62: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:28: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:50: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:81:39: + + 81 | integer, allocatable :: dum_at(:) + | 1 +Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:84:22: + + 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:29: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:42: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:51: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:73: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:45: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:105:23: + + 105 | logical :: linear + | 1 +Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:83:31: + + 83 | integer :: i, j, k, nfreq, np + | 1 +Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:104:24: + + 104 | character*4 pgroup + | 1 +Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:44:25: + + 44 | & pr) + | 1 +Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:51: + + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:57: + + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:85:68: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:58: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:39: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:62: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] +[296/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scc_core.f90.o -c ../src/scc_core.f90 ../src/scc_core.f90:801:8: 801 | H4 = H @@ -11936,7 +12103,7 @@ 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] -[296/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_grad_core.f90.o -c ../src/grad_core.f90 +[297/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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/) @@ -11982,13 +12149,19 @@ 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] -[297/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 +[298/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[299/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 ../src/gfnff/gfnff_qm.f90:22:26: 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) | 1 Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -[298/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_stm.f.o -c ../src/stm.f +[300/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 @@ -12099,144 +12272,63 @@ 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] -[299/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 -../src/iff/iff_ini.f90:580:14: - - 580 | iz = zeff(ia) - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/iff/iff_ini.f90:551:41: - - 551 | real(wp) :: aw(23, nat), covcn(nat) - | 1 -Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:35: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:24: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:88:82: - - 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset - | 1 -Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:47: - - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:62: - - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:28: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:50: - - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:81:39: +[301/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90 +../src/iff/calculator.f90:161:39: - 81 | integer, allocatable :: dum_at(:) + 161 | subroutine writeInfo(self, unit, mol) | 1 -Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:84:22: - - 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:29: - - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) - | 1 -Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:42: - - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) - | 1 -Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:51: +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:28: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:73: + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:34: - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:45: + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:45: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 -Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:105:23: - - 105 | logical :: linear - | 1 -Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:83:31: - - 83 | integer :: i, j, k, nfreq, np - | 1 -Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:104:24: - - 104 | character*4 pgroup - | 1 -Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:44:25: - - 44 | & pr) - | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:42:51: +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:40: - 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& - | 1 -Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:42:57: + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:57: - 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 -Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:85:68: +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:66: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:58: + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:70:35: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:39: + 70 | integer, allocatable :: at(:) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:74:43: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:62: + 74 | character(len=:), allocatable :: fnam + | 1 +Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:24: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -[300/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 -../src/read_gfn_param.f90:30:44: + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:31: - 30 | (env, iunit,globpar,xtbData,initialize) - | 1 -Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] -[301/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_local.f90.o -c ../src/local.f90 + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] +[302/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_local.f90.o -c ../src/local.f90 ../src/local.f90:298:19: 298 | rklmo(1:3,i)=ecent(i,1:3) @@ -12432,394 +12524,7 @@ 59 | real(wp),allocatable :: xyztmp(:,:) | 1 Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] -[302/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90 -../src/iff/calculator.f90:161:39: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:28: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:34: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:45: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:40: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:57: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:66: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:70:35: - - 70 | integer, allocatable :: at(:) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:74:43: - - 74 | character(len=:), allocatable :: fnam - | 1 -Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:24: - - 73 | real(wp) :: molA_e,molB_e - | 1 -Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:31: - - 73 | real(wp) :: molA_e,molB_e - | 1 -Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] -[303/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1090:20: - - 1090 | integer ii,jj,m,n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:62: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:49: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:61: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:35: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:43: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:14: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:17: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:53: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:14: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:38: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:41: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:35: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:44: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:29: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:20: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:47: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:50: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:32: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:771:79: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:771:84: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:817:47: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:57: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:48: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:18: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:21: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:37: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:44: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:25: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:34: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:43: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:30: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:57: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:53: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:48: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:15: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:22: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:31: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:37: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:43: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:27: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:30: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:33: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:36: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:26: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:16: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:21: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:26: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:24: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:25: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:241:19: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:242:65: - - 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax - | 1 -Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:237:18: - - 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:199:59: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:199:54: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:241:27: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:16: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:90:51: - - 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) - | 1 -Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:103:30: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:20: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:33: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:24: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:26: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:19: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1065:19: - - 1065 | subroutine dtrf_gpu(s,li,lj) - | ^ -Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] -[304/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 +[303/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 @@ -13485,6 +13190,337 @@ 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^ note: ‘stmp’ was declared here +[304/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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 + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1090:20: + + 1090 | integer ii,jj,m,n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:62: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:49: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:61: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:35: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:43: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:14: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:17: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:53: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:14: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:38: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:41: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:35: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:44: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:29: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:20: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:47: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:50: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:32: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:771:79: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:771:84: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:817:47: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:57: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:48: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:18: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:21: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:37: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:44: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:25: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:34: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:43: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:30: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:57: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:53: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:48: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:15: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:22: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:31: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:37: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:43: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:27: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:30: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:33: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:36: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:26: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:16: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:21: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:26: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:24: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:25: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:241:19: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:242:65: + + 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax + | 1 +Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:237:18: + + 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:199:59: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:199:54: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:241:27: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:16: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:90:51: + + 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) + | 1 +Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:103:30: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:20: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:33: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:24: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:26: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:19: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1065:19: + + 1065 | subroutine dtrf_gpu(s,li,lj) + | ^ +Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] [305/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_property.F90.o -c ../src/main/property.F90 ../src/main/property.F90:1412:32: @@ -17911,7 +17947,28 @@ 62 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[331/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_screening.f90.o -c ../src/screening.f90 +[331/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_struc_converter.f90.o -c ../src/gfnff/struc_converter.f90 +../src/gfnff/struc_converter.f90:159:17: + + 159 | set%md_hmass = hmass_in + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/gfnff/struc_converter.f90:26:38: + + 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/gfnff/struc_converter.f90:67:54: + + 67 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/gfnff/struc_converter.f90:59:52: + + 59 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[332/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_screening.f90.o -c ../src/screening.f90 ../src/screening.f90:222:2: 222 | 99 write(*,*) @@ -18022,27 +18079,6 @@ 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -[332/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_struc_converter.f90.o -c ../src/gfnff/struc_converter.f90 -../src/gfnff/struc_converter.f90:159:17: - - 159 | set%md_hmass = hmass_in - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/gfnff/struc_converter.f90:26:38: - - 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/gfnff/struc_converter.f90:67:54: - - 67 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/gfnff/struc_converter.f90:59:52: - - 59 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] [333/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_modef.f90.o -c ../src/modef.f90 ../src/modef.f90:98:7: @@ -18659,8 +18695,8 @@ [336/348] rm -f libxtb.a && gcc-ar csrD libxtb.a libxtb.so.6.7.1.p/src_api_calculator.f90.o libxtb.so.6.7.1.p/src_api_environment.f90.o libxtb.so.6.7.1.p/src_api_molecule.f90.o libxtb.so.6.7.1.p/src_api_interface.f90.o libxtb.so.6.7.1.p/src_api_results.f90.o libxtb.so.6.7.1.p/src_api_utils.f90.o libxtb.so.6.7.1.p/src_api_version.f90.o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o libxtb.so.6.7.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o libxtb.so.6.7.1.p/src_dipro_version.f90.o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o libxtb.so.6.7.1.p/src_dipro_output.f90.o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.1.p/src_disp_dftd3.f.o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.1.p/src_disp_encharges.f90.o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o libxtb.so.6.7.1.p/src_docking_search_nci.f90.o libxtb.so.6.7.1.p/src_docking_param.f90.o libxtb.so.6.7.1.p/src_docking_set_module.f90.o libxtb.so.6.7.1.p/src_extern_driver.f90.o libxtb.so.6.7.1.p/src_extern_mopac.f90.o libxtb.so.6.7.1.p/src_extern_orca.f90.o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o libxtb.so.6.7.1.p/src_freq_io.f90.o libxtb.so.6.7.1.p/src_freq_project.f90.o libxtb.so.6.7.1.p/src_freq_utils.f90.o libxtb.so.6.7.1.p/src_gfnff_calculator.f90.o libxtb.so.6.7.1.p/src_gfnff_data.f90.o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.1.p/src_gfnff_math.f.o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.1.p/src_io_reader_genformat.f90.o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.1.p/src_io_reader.f90.o libxtb.so.6.7.1.p/src_io_writer.f90.o libxtb.so.6.7.1.p/src_iff_calculator.f90.o libxtb.so.6.7.1.p/src_iff_data.f90.o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o libxtb.so.6.7.1.p/src_iff_iff_ini.f90.o libxtb.so.6.7.1.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.1.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.1.p/src_main_defaults.f90.o libxtb.so.6.7.1.p/src_main_geometry.f90.o libxtb.so.6.7.1.p/src_main_json.F90.o libxtb.so.6.7.1.p/src_main_property.F90.o libxtb.so.6.7.1.p/src_main_setup.f90.o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o libxtb.so.6.7.1.p/src_mctc_convert.f90.o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o libxtb.so.6.7.1.p/src_mctc_io.f90.o libxtb.so.6.7.1.p/src_mctc_math.f90.o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o libxtb.so.6.7.1.p/src_mctc_resize.f90.o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o libxtb.so.6.7.1.p/src_mctc_search.f90.o libxtb.so.6.7.1.p/src_mctc_sort.f90.o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o libxtb.so.6.7.1.p/src_mctc_systools.F90.o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o libxtb.so.6.7.1.p/src_mctc_version.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o libxtb.so.6.7.1.p/src_mctc_blas.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.1.p/src_mctc_error.f90.o libxtb.so.6.7.1.p/src_mctc_signal.c.o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o libxtb.so.6.7.1.p/src_param_paulingen.f90.o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o libxtb.so.6.7.1.p/src_ptb_param.F90.o libxtb.so.6.7.1.p/src_ptb_data.f90.o libxtb.so.6.7.1.p/src_ptb_vdzp.F90.o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.1.p/src_ptb_guess.F90.o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o libxtb.so.6.7.1.p/src_ptb_property.F90.o libxtb.so.6.7.1.p/src_ptb_response.F90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.1.p/src_solv_born.f90.o libxtb.so.6.7.1.p/src_solv_cm5.f90.o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o libxtb.so.6.7.1.p/src_solv_cpx.F90.o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o libxtb.so.6.7.1.p/src_solv_input.F90.o libxtb.so.6.7.1.p/src_solv_kernel.f90.o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o libxtb.so.6.7.1.p/src_solv_model.f90.o libxtb.so.6.7.1.p/src_solv_sasa.f90.o libxtb.so.6.7.1.p/src_solv_state.f90.o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o libxtb.so.6.7.1.p/src_tblite_calculator.F90.o libxtb.so.6.7.1.p/src_tblite_restart.F90.o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o libxtb.so.6.7.1.p/src_type_anc.f90.o libxtb.so.6.7.1.p/src_type_atomlist.f90.o libxtb.so.6.7.1.p/src_type_basisset.f90.o libxtb.so.6.7.1.p/src_type_buffer.f90.o libxtb.so.6.7.1.p/src_type_calculator.f90.o libxtb.so.6.7.1.p/src_type_coulomb.f90.o libxtb.so.6.7.1.p/src_type_data.f90.o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o libxtb.so.6.7.1.p/src_type_environment.f90.o libxtb.so.6.7.1.p/src_type_fragments.f90.o libxtb.so.6.7.1.p/src_type_identitymap.f90.o libxtb.so.6.7.1.p/src_type_iohandler.f90.o libxtb.so.6.7.1.p/src_type_molecule.f90.o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o libxtb.so.6.7.1.p/src_type_options.f90.o libxtb.so.6.7.1.p/src_type_param.f90.o libxtb.so.6.7.1.p/src_type_pcem.f90.o libxtb.so.6.7.1.p/src_type_reader.F90.o libxtb.so.6.7.1.p/src_type_restart.F90.o libxtb.so.6.7.1.p/src_type_setvar.f90.o libxtb.so.6.7.1.p/src_type_solvation.f90.o libxtb.so.6.7.1.p/src_type_timer.f90.o libxtb.so.6.7.1.p/src_type_topology.f90.o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.1.p/src_type_wsc.f90.o libxtb.so.6.7.1.p/src_type_vendordata.f90.o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o libxtb.so.6.7.1.p/src_xtb_calculator.f90.o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o libxtb.so.6.7.1.p/src_xtb_data.f90.o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o libxtb.so.6.7.1.p/src_xtb_gfn2.f90.o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.1.p/src_aespot.f90.o libxtb.so.6.7.1.p/src_anharmlib.f90.o libxtb.so.6.7.1.p/src_aoparam.f90.o libxtb.so.6.7.1.p/src_approxrab.f90.o libxtb.so.6.7.1.p/src_axis_trafo.f90.o libxtb.so.6.7.1.p/src_basic_geo.f90.o libxtb.so.6.7.1.p/src_bfgs.f90.o libxtb.so.6.7.1.p/src_bias_path.f90.o libxtb.so.6.7.1.p/src_blowsy.f90.o libxtb.so.6.7.1.p/src_broyden.f90.o libxtb.so.6.7.1.p/src_charge_model.f90.o libxtb.so.6.7.1.p/src_coffee.f90.o libxtb.so.6.7.1.p/src_constrain_param.f90.o libxtb.so.6.7.1.p/src_constrain_pot.f90.o libxtb.so.6.7.1.p/src_constr.f90.o libxtb.so.6.7.1.p/src_cqpath.f90.o libxtb.so.6.7.1.p/src_cube.f90.o libxtb.so.6.7.1.p/src_david2.f90.o libxtb.so.6.7.1.p/src_david.f.o libxtb.so.6.7.1.p/src_define.f90.o libxtb.so.6.7.1.p/src_detrotra.f90.o libxtb.so.6.7.1.p/src_dipole.f90.o libxtb.so.6.7.1.p/src_dipro.F90.o libxtb.so.6.7.1.p/src_drsp.f.o libxtb.so.6.7.1.p/src_dtrafo.f90.o libxtb.so.6.7.1.p/src_dynamic.f90.o libxtb.so.6.7.1.p/src_eeq_model.f90.o libxtb.so.6.7.1.p/src_elem.f90.o libxtb.so.6.7.1.p/src_embedding.f90.o libxtb.so.6.7.1.p/src_enso_printout.f90.o libxtb.so.6.7.1.p/src_eqrot.f90.o libxtb.so.6.7.1.p/src_esp.f.o libxtb.so.6.7.1.p/src_expire.f90.o libxtb.so.6.7.1.p/src_features.F90.o libxtb.so.6.7.1.p/src_filetools.F90.o libxtb.so.6.7.1.p/src_fixparam.f90.o libxtb.so.6.7.1.p/src_foden.f90.o libxtb.so.6.7.1.p/src_fragment.f90.o libxtb.so.6.7.1.p/src_generate_wsc.f90.o libxtb.so.6.7.1.p/src_geoopt_driver.f90.o libxtb.so.6.7.1.p/src_geosum.f90.o libxtb.so.6.7.1.p/src_getkopt.f90.o libxtb.so.6.7.1.p/src_getname.f90.o libxtb.so.6.7.1.p/src_getsymnum.f90.o libxtb.so.6.7.1.p/src_gfn0param.f90.o libxtb.so.6.7.1.p/src_gfn_paramset.f90.o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o libxtb.so.6.7.1.p/src_grad_core.f90.o libxtb.so.6.7.1.p/src_header.f90.o libxtb.so.6.7.1.p/src_hessian.F90.o libxtb.so.6.7.1.p/src_hlex.f90.o libxtb.so.6.7.1.p/src_ifind.f90.o libxtb.so.6.7.1.p/src_iniq.f90.o libxtb.so.6.7.1.p/src_intgrad.f90.o libxtb.so.6.7.1.p/src_intmodes.f90.o libxtb.so.6.7.1.p/src_intpack.f90.o libxtb.so.6.7.1.p/src_lidep.f90.o libxtb.so.6.7.1.p/src_lindh.f90.o libxtb.so.6.7.1.p/src_lin.f90.o libxtb.so.6.7.1.p/src_lin_mod.f90.o libxtb.so.6.7.1.p/src_local.f90.o 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libxtb.so.6.7.1.p/src_readl2.f90.o libxtb.so.6.7.1.p/src_readl.f90.o libxtb.so.6.7.1.p/src_relaxation_engine.f90.o libxtb.so.6.7.1.p/src_restart.f90.o libxtb.so.6.7.1.p/src_rmrottr.f90.o libxtb.so.6.7.1.p/src_rmsd.f90.o libxtb.so.6.7.1.p/src_scan_driver.f90.o libxtb.so.6.7.1.p/src_scanparam.f90.o libxtb.so.6.7.1.p/src_scc_core.f90.o libxtb.so.6.7.1.p/src_scf_module.F90.o libxtb.so.6.7.1.p/src_screening.f90.o libxtb.so.6.7.1.p/src_set_module.f90.o libxtb.so.6.7.1.p/src_setparam.f90.o libxtb.so.6.7.1.p/src_shake_module.f90.o libxtb.so.6.7.1.p/src_shiftlp.f90.o libxtb.so.6.7.1.p/src_single.f90.o libxtb.so.6.7.1.p/src_slater.f90.o libxtb.so.6.7.1.p/src_sphereparam.f90.o libxtb.so.6.7.1.p/src_spline2.f90.o libxtb.so.6.7.1.p/src_spline3.f90.o libxtb.so.6.7.1.p/src_splitparam.f90.o libxtb.so.6.7.1.p/src_stm.f.o libxtb.so.6.7.1.p/src_surfac.f.o libxtb.so.6.7.1.p/src_thermo.f90.o libxtb.so.6.7.1.p/src_timing.f90.o libxtb.so.6.7.1.p/src_topology.f90.o libxtb.so.6.7.1.p/src_vertical.f90.o libxtb.so.6.7.1.p/src_wrbas.f90.o libxtb.so.6.7.1.p/src_wrgbw.f90.o libxtb.so.6.7.1.p/src_wrmodef.f90.o libxtb.so.6.7.1.p/src_wrmo.f90.o libxtb.so.6.7.1.p/src_xhelp.f90.o libxtb.so.6.7.1.p/src_zmatpr.f90.o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o [337/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90 [338/348] gfortran -o libxtb.so.6.7.1 libxtb.so.6.7.1.p/src_api_calculator.f90.o libxtb.so.6.7.1.p/src_api_environment.f90.o libxtb.so.6.7.1.p/src_api_molecule.f90.o 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libxtb.so.6.7.1.p/src_spline2.f90.o libxtb.so.6.7.1.p/src_spline3.f90.o libxtb.so.6.7.1.p/src_splitparam.f90.o libxtb.so.6.7.1.p/src_stm.f.o libxtb.so.6.7.1.p/src_surfac.f.o libxtb.so.6.7.1.p/src_thermo.f90.o libxtb.so.6.7.1.p/src_timing.f90.o libxtb.so.6.7.1.p/src_topology.f90.o libxtb.so.6.7.1.p/src_vertical.f90.o libxtb.so.6.7.1.p/src_wrbas.f90.o libxtb.so.6.7.1.p/src_wrgbw.f90.o libxtb.so.6.7.1.p/src_wrmodef.f90.o libxtb.so.6.7.1.p/src_wrmo.f90.o libxtb.so.6.7.1.p/src_xhelp.f90.o libxtb.so.6.7.1.p/src_zmatpr.f90.o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,--start-group /usr/lib/x86_64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/x86_64-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group -[339/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 -[340/348] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/x86_64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/x86_64-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group +[339/348] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/x86_64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/x86_64-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group +[340/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 [341/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_info.f90.o -c ../src/prog/info.f90 [342/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 ../src/prog/thermo.f90:23:7: @@ -18963,465 +18999,10 @@ ninja: Entering directory `/build/reproducible-path/xtb-6.7.1/obj-x86_64-linux-gnu' ninja: no work to do. 1/1 C API RUNNING ->>> XTBPATH=/build/reproducible-path/xtb-6.7.1 MESON_TEST_ITERATION=1 MSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 MALLOC_PERTURB_=245 LD_LIBRARY_PATH=/build/reproducible-path/xtb-6.7.1/obj-x86_64-linux-gnu PYTHONPATH=/build/reproducible-path/xtb-6.7.1/python /build/reproducible-path/xtb-6.7.1/obj-x86_64-linux-gnu/test/api/xtb_c_test +>>> PYTHONPATH=/build/reproducible-path/xtb-6.7.1/python UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 MALLOC_PERTURB_=23 MSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 XTBPATH=/build/reproducible-path/xtb-6.7.1 LD_LIBRARY_PATH=/build/reproducible-path/xtb-6.7.1/obj-x86_64-linux-gnu MESON_TEST_ITERATION=1 /build/reproducible-path/xtb-6.7.1/obj-x86_64-linux-gnu/test/api/xtb_c_test ――――――――――――――――――――――――――――――――――――― ✀ ――――――――――――――――――――――――――――――――――――― Error message is: --1- xtb_api_getEnergy: Energy is not available in results - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +-1- xtb_api_getEnergy: Energy is not available in resultsèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèèè ................................................... : SETUP : @@ -19455,7 +19036,7 @@ 6 -8.5855729 -0.317082E-05 0.337E-02 7.00 1.1 T 7 -8.5855734 -0.503275E-06 0.578E-03 7.00 6.5 T 8 -8.5855735 -0.305481E-07 0.717E-04 7.00 52.7 T - 9 -8.5855735 -0.177264E-09 0.154E-04 7.00 245.1 T + 9 -8.5855735 -0.177270E-09 0.154E-04 7.00 245.1 T *** convergence criteria satisfied after 9 iterations *** @@ -19480,14 +19061,14 @@ HL-Gap 0.2572668 Eh 7.0006 eV Fermi-level -0.2713019 Eh -7.3825 eV - SCC (total) 0 d, 0 h, 0 min, 0.428 sec - SCC setup ... 0 min, 0.010 sec ( 2.247%) - Dispersion ... 0 min, 0.040 sec ( 9.332%) - classical contributions ... 0 min, 0.020 sec ( 4.637%) - integral evaluation ... 0 min, 0.028 sec ( 6.539%) - iterations ... 0 min, 0.252 sec ( 58.943%) - molecular gradient ... 0 min, 0.075 sec ( 17.616%) - printout ... 0 min, 0.003 sec ( 0.665%) + SCC (total) 0 d, 0 h, 0 min, 0.085 sec + SCC setup ... 0 min, 0.024 sec ( 27.976%) + Dispersion ... 0 min, 0.020 sec ( 23.489%) + classical contributions ... 0 min, 0.040 sec ( 46.768%) + integral evaluation ... 0 min, 0.000 sec ( 0.192%) + iterations ... 0 min, 0.001 sec ( 1.152%) + molecular gradient ... 0 min, 0.000 sec ( 0.314%) + printout ... 0 min, 0.000 sec ( 0.065%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: @@ -19503,7 +19084,7 @@ :: -> dispersion -0.002193021845 Eh :: :: repulsion energy 0.203094039539 Eh :: :: add. restraining 0.000000000000 Eh :: - :: total charge -0.000000000000 e :: + :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: @@ -19537,7 +19118,7 @@ 4 -8.5870326 -0.253142E-04 0.132E-02 6.99 2.9 T 5 -8.5870327 -0.103538E-06 0.167E-03 6.98 22.6 T 6 -8.5870327 -0.267465E-08 0.799E-04 6.98 47.3 T - 7 -8.5870327 -0.420226E-09 0.519E-05 6.98 728.9 T + 7 -8.5870327 -0.420231E-09 0.519E-05 6.98 728.9 T *** convergence criteria satisfied after 7 iterations *** @@ -19562,14 +19143,14 @@ HL-Gap 0.2566845 Eh 6.9847 eV Fermi-level -0.2703598 Eh -7.3569 eV - SCC (total) 0 d, 0 h, 0 min, 0.337 sec - SCC setup ... 0 min, 0.011 sec ( 3.396%) - Dispersion ... 0 min, 0.016 sec ( 4.741%) - classical contributions ... 0 min, 0.005 sec ( 1.628%) - integral evaluation ... 0 min, 0.024 sec ( 7.128%) - iterations ... 0 min, 0.197 sec ( 58.409%) - molecular gradient ... 0 min, 0.079 sec ( 23.526%) - printout ... 0 min, 0.004 sec ( 1.157%) + SCC (total) 0 d, 0 h, 0 min, 0.001 sec + SCC setup ... 0 min, 0.000 sec ( 8.328%) + Dispersion ... 0 min, 0.000 sec ( 2.430%) + classical contributions ... 0 min, 0.000 sec ( 1.122%) + integral evaluation ... 0 min, 0.000 sec ( 9.260%) + iterations ... 0 min, 0.001 sec ( 52.996%) + molecular gradient ... 0 min, 0.000 sec ( 21.055%) + printout ... 0 min, 0.000 sec ( 4.048%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: @@ -19629,8 +19210,8 @@ 5 -37.1065074 -0.555360E-04 0.745E-03 8.09 2.4 T 6 -37.1065080 -0.645760E-06 0.223E-03 8.08 8.0 T 7 -37.1065081 -0.515521E-07 0.322E-04 8.08 55.8 T - 8 -37.1065081 -0.959098E-09 0.625E-05 8.08 287.3 T - 9 -37.1065081 -0.398828E-10 0.134E-05 8.08 1343.9 T + 8 -37.1065081 -0.959119E-09 0.625E-05 8.08 287.3 T + 9 -37.1065081 -0.398614E-10 0.134E-05 8.08 1343.9 T *** convergence criteria satisfied after 9 iterations *** @@ -19656,14 +19237,14 @@ HL-Gap 0.2970272 Eh 8.0825 eV Fermi-level -0.2812795 Eh -7.6540 eV - SCC (total) 0 d, 0 h, 0 min, 1.072 sec - SCC setup ... 0 min, 0.008 sec ( 0.767%) - Dispersion ... 0 min, 0.016 sec ( 1.496%) - classical contributions ... 0 min, 0.008 sec ( 0.719%) - integral evaluation ... 0 min, 0.024 sec ( 2.255%) - iterations ... 0 min, 0.920 sec ( 85.831%) - molecular gradient ... 0 min, 0.072 sec ( 6.677%) - printout ... 0 min, 0.024 sec ( 2.248%) + SCC (total) 0 d, 0 h, 0 min, 0.075 sec + SCC setup ... 0 min, 0.000 sec ( 0.415%) + Dispersion ... 0 min, 0.000 sec ( 0.150%) + classical contributions ... 0 min, 0.000 sec ( 0.023%) + integral evaluation ... 0 min, 0.001 sec ( 1.974%) + iterations ... 0 min, 0.028 sec ( 36.623%) + molecular gradient ... 0 min, 0.042 sec ( 55.029%) + printout ... 0 min, 0.004 sec ( 5.737%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: @@ -19682,7 +19263,7 @@ ::::::::::::::::::::::::::::::::::::::::::::::::::::: ―――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――― -1/1 C API OK 2.02s +1/1 C API OK 0.23s Ok: 1 @@ -19735,11 +19316,11 @@ dpkg-gencontrol: warning: Depends field of package libxtb-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -O--buildsystem=meson dh_builddeb -O--buildsystem=meson -dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.1-2_amd64.deb'. dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.7.1-2_amd64.deb'. -dpkg-deb: building package 'xtb' in '../xtb_6.7.1-2_amd64.deb'. dpkg-deb: building package 'libxtb6' in '../libxtb6_6.7.1-2_amd64.deb'. +dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.1-2_amd64.deb'. dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.7.1-2_amd64.deb'. +dpkg-deb: building package 'xtb' in '../xtb_6.7.1-2_amd64.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.7.1-2_amd64.buildinfo dpkg-genchanges --build=binary -O../xtb_6.7.1-2_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -19747,12 +19328,14 @@ 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/224862/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/224862/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/1023659 and its subdirectories -I: Current time: Sat May 2 18:40:00 -12 2026 -I: pbuilder-time-stamp: 1777790400 +I: removing directory /srv/workspace/pbuilder/224862 and its subdirectories +I: Current time: Mon Mar 31 14:18:32 +14 2025 +I: pbuilder-time-stamp: 1743380312