Diff of the two buildlogs: -- --- b1/build.log 2024-05-18 14:15:56.428842559 +0000 +++ b2/build.log 2024-05-18 14:19:39.511346058 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Fri Jun 20 08:37:16 -12 2025 -I: pbuilder-time-stamp: 1750451836 +I: Current time: Sat Jun 21 10:38:59 +14 2025 +I: pbuilder-time-stamp: 1750451939 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -30,52 +30,84 @@ dpkg-source: info: applying increase-test-tolerance.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3061300/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1039023/tmp/hooks/D01_modify_environment starting +debug: Running on codethink03-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Jun 20 20:39 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/1039023/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1039023/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='arm64' - 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]="21" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.21(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='b6849e0b94004091aa04ddb534d986ee' - 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='3061300' - PS1='# ' - PS2='> ' + INVOCATION_ID=dd8094fb667a415ebffeaa786ed487e2 + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-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=1039023 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.MHOwnVNt/pbuilderrc_2dkF --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.MHOwnVNt/b1 --logfile b1/build.log xtb_6.7.0-1.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' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.MHOwnVNt/pbuilderrc_CAGy --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.MHOwnVNt/b2 --logfile b2/build.log xtb_6.7.0-1.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' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink01-arm64 6.1.0-21-cloud-arm64 #1 SMP Debian 6.1.90-1 (2024-05-03) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-21-cloud-arm64 #1 SMP Debian 6.1.90-1 (2024-05-03) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Jun 19 17:46 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3061300/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Jun 18 17:46 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1039023/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -203,7 +235,7 @@ Get: 72 http://deb.debian.org/debian trixie/main arm64 meson all 1.4.0-2 [603 kB] Get: 73 http://deb.debian.org/debian trixie/main arm64 pkgconf-bin arm64 1.8.1-1+b2 [29.3 kB] Get: 74 http://deb.debian.org/debian trixie/main arm64 pkgconf arm64 1.8.1-1+b2 [26.2 kB] -Fetched 46.6 MB in 0s (141 MB/s) +Fetched 46.6 MB in 1s (66.4 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:arm64. (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 ... 19745 files and directories currently installed.) @@ -454,8 +486,8 @@ Setting up tzdata (2024a-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri Jun 20 20:37:37 UTC 2025. -Universal Time is now: Fri Jun 20 20:37:37 UTC 2025. +Local time is now: Fri Jun 20 20:39:48 UTC 2025. +Universal Time is now: Fri Jun 20 20:39:48 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -537,7 +569,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/xtb-6.7.0/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../xtb_6.7.0-1_source.changes +I: user script /srv/workspace/pbuilder/1039023/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/1039023/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/xtb-6.7.0/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../xtb_6.7.0-1_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.7.0-1 dpkg-buildpackage: info: source distribution unstable @@ -634,19 +670,13 @@ [5/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_version.f90.o -c ../src/api/version.f90 [6/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 [7/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 -[8/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 -[9/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 -[10/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 -[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 -../src/dipro/fragment.f90:38:19: - - 38 | real(wp) :: xsum - | 1 -Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -[12/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 -[13/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 -[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 -[15/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_math.f.o -c ../src/gfnff/math.f +[8/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 +[9/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 +[10/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 +[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 +[12/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 +[13/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 +[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_math.f.o -c ../src/gfnff/math.f ../src/gfnff/math.f:61:14: 61 | , rab,rbc,thab,thbc,valijk, @@ -677,9 +707,19 @@ 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[16/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 -[17/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 -[18/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f +[15/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 +[16/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 +[17/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 +[18/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 +../src/dipro/fragment.f90:38:19: + + 38 | real(wp) :: xsum + | 1 +Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] +[19/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 +[20/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 +[21/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 +[22/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f ../src/gfnff/gfnff_rab.f:32:24: 32 | integer m,i,j,k,ii,jj,ati,atj,ir,jr @@ -705,24 +745,20 @@ 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[19/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 -[20/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 -[21/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 -[22/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 [23/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 -[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 -[25/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 +[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 +[25/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 [26/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 -[27/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 -[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 -[29/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 -[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 -[31/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 -[32/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 +[27/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 +[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 +[29/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 +[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 +[31/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 +[32/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 [33/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 [34/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 [35/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 -[36/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 +[36/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 [37/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 ../src/mctc/resize.f90:121:27: @@ -740,7 +776,11 @@ | ^ note: ‘.tmp’ was declared here [38/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 -[39/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 +[39/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 +[40/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 +[41/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o -c ../src/ptb/vdzp.F90 +[42/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 +[43/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 ../src/mctc/mctc_timings.f90:138:28: 138 | character(len=8) :: date @@ -766,9 +806,30 @@ 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] -[40/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 -[41/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o -c ../src/ptb/vdzp.F90 -[42/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c +[44/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 +../src/mctc/mctc_filetools.f90:140:38: + + 140 | character(len=:),allocatable :: tmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[45/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 +[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 +[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 +[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 +[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 +[50/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 +[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 +[52/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 +[53/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 +[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 +[55/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 +[56/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 +[57/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 +[58/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 +[59/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 +[60/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 +[61/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_state.f90.o -c ../src/solv/state.f90 +[62/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c ../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’: ../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation] 554 | if( cycle >= MaxOptCycles ) @@ -791,30 +852,13 @@ ../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] 1691 | int j ; | ^ -[43/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 -[44/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 -../src/mctc/mctc_filetools.f90:140:38: +[63/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 +../src/solv/cm5.f90:34:25: - 140 | character(len=:),allocatable :: tmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[45/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 -[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 -[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 -[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 -[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 -[50/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 -[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 -[52/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 -[53/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 -[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 -[55/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 -[56/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 -[57/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 -[58/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 -[59/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 -[60/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 -[61/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 + 34 | real(wp) :: dist,bkk,bkkd,bkkda + | 1 +Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] +[64/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 ../src/mctc/mctc_strings.f90:282:13: 282 | if(abs(rnum)>huge(inum)) then @@ -825,16 +869,11 @@ 263 | rnum=rnumd | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[62/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 -[63/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_state.f90.o -c ../src/solv/state.f90 -[64/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 -../src/solv/cm5.f90:34:25: - - 34 | real(wp) :: dist,bkk,bkkd,bkkda - | 1 -Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] -[65/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 -[66/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 +[65/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 +[66/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 +[67/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 +[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 +[69/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 ../src/solv/sasa.f90:156:21: 156 | real(wp) :: uj,uj3,ah3uj2 @@ -850,19 +889,15 @@ 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1 Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] -[67/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 -[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 -[69/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 -[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 -[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 -[72/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 -[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 -[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 -[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 -[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 +[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 +[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 +[72/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 +[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 +[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 +[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_param.f90.o -c ../src/type/param.f90 +[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 [77/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_reader.F90.o -c ../src/type/reader.F90 -[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_param.f90.o -c ../src/type/param.f90 -[79/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 +[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 ../src/type/atomlist.f90:348:42: 348 | character(len=:), allocatable :: buffer @@ -933,25 +968,15 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[80/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_options.f90.o -c ../src/type/options.f90 -[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 -[82/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_timer.f90.o -c ../src/type/timer.f90 -../src/type/timer.f90:175:23: - - 175 | msg = self%tag(i) - | 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: +[79/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_options.f90.o -c ../src/type/options.f90 +[80/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 +../src/gfnff/topology.f90:151:0: - 71 | real(wp) :: time_wall - | 1 -Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] -[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_topology.f90.o -c ../src/type/topology.f90 + 151 | function any(self) result(tf) + | +Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 +[82/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_topology.f90.o -c ../src/type/topology.f90 ../src/type/topology.f90:122:31: 122 | integer :: pos, last, length @@ -962,8 +987,8 @@ 122 | integer :: pos, last, length | 1 Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] -[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 -[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 +[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 +[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 ../src/mctc/blas/wrap3.f90:77:41: 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) @@ -974,153 +999,24 @@ 61 | character(len=1) :: tra, trb | 1 Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] -[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 -[87/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 -[88/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aoparam.f90.o -c ../src/aoparam.f90 -[89/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 -../src/gfnff/topology.f90:151:0: - - 151 | function any(self) result(tf) - | -Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 -../src/ptb/data.f90:277:39: - - 277 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 -[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 -../src/anharmlib.f90:34:27: - - 34 | integer i,j,k,kk,mem,it1,it2,icall - | 1 -Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable] -../src/anharmlib.f90:82:45: - - 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) - | ^ -Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/anharmlib.f90:34:23: - - 34 | integer i,j,k,kk,mem,it1,it2,icall - | ^ -note: ‘mem’ was declared here -[93/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 -[94/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 -[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_approxrab.f90.o -c ../src/approxrab.f90 -../src/approxrab.f90:216:17: - - 216 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:216:21: - - 216 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:200:35: - - 200 | pure subroutine approx_rab(n,at,xyz,cn,dcndr,nsrb,srblist,shift,rab,grab) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/approxrab.f90:163:17: - - 163 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:163:21: - - 163 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:162:19: - - 162 | integer :: i,j,k,m - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:162:21: - - 162 | integer :: i,j,k,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:168:21: - - 168 | real(wp) :: ff,tmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:117:17: - - 117 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:117:21: - - 117 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:116:21: - - 116 | integer :: i,j,k,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:98:39: - - 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] -[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 -[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 -[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_environment.f90.o -c ../src/type/environment.f90 -../src/type/environment.f90:236:17: - - 236 | subroutine getLog(self, message) - | 1 -Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -../src/type/environment.f90:245:22: - - 245 | logical :: isError0 - | 1 -Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] -../src/type/environment.f90:187:18: - - 187 | integer :: iLog - | 1 -Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] -[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_blowsy.f90.o -c ../src/blowsy.f90 -[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 -[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_born.f90.o -c ../src/solv/born.f90 -../src/solv/born.f90:141:34: - - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | 1 -Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:27: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:33: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:39: +[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_timer.f90.o -c ../src/type/timer.f90 +../src/type/timer.f90:175:23: - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:305:48: + 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: - 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: + 70 | real(wp) :: time_cpu + | 1 +Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] +../src/type/timer.f90:71:24: - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | ^ -note: ‘r1’ was declared here -[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 + 71 | real(wp) :: time_wall + | 1 +Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] +[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 +[87/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 ../src/gfnff/shake_module.f90:71:15: 71 | real*8 r, dev,dist,denom @@ -1186,7 +1082,46 @@ 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_bfgs.f90.o -c ../src/bfgs.f90 +[88/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 +[89/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 +[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 +../src/anharmlib.f90:34:27: + + 34 | integer i,j,k,kk,mem,it1,it2,icall + | 1 +Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable] +../src/anharmlib.f90:82:45: + + 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/anharmlib.f90:34:23: + + 34 | integer i,j,k,kk,mem,it1,it2,icall + | ^ +note: ‘mem’ was declared here +[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 +[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 +[93/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aoparam.f90.o -c ../src/aoparam.f90 +[94/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_restart.F90.o -c ../src/type/restart.F90 +[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_blowsy.f90.o -c ../src/blowsy.f90 +[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_environment.f90.o -c ../src/type/environment.f90 +../src/type/environment.f90:236:17: + + 236 | subroutine getLog(self, message) + | 1 +Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +../src/type/environment.f90:245:22: + + 245 | logical :: isError0 + | 1 +Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] +../src/type/environment.f90:187:18: + + 187 | integer :: iLog + | 1 +Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] +[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_bfgs.f90.o -c ../src/bfgs.f90 ../src/bfgs.f90:131:37: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD @@ -1242,7 +1177,74 @@ 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 +[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 +../src/ptb/data.f90:277:39: + + 277 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_approxrab.f90.o -c ../src/approxrab.f90 +../src/approxrab.f90:216:17: + + 216 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:216:21: + + 216 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:200:35: + + 200 | pure subroutine approx_rab(n,at,xyz,cn,dcndr,nsrb,srblist,shift,rab,grab) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/approxrab.f90:163:17: + + 163 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:163:21: + + 163 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:162:19: + + 162 | integer :: i,j,k,m + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:162:21: + + 162 | integer :: i,j,k,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:168:21: + + 168 | real(wp) :: ff,tmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:117:17: + + 117 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:117:21: + + 117 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:116:21: + + 116 | integer :: i,j,k,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:98:39: + + 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] +[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 ../src/basic_geo.f90:380:27: 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn @@ -1283,36 +1285,118 @@ 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[105/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_restart.F90.o -c ../src/type/restart.F90 -[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 -../src/tblite/restart.F90:79:31: +[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_born.f90.o -c ../src/solv/born.f90 +../src/solv/born.f90:141:34: - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:79:38: + 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: - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:31: + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:33: - 34 | subroutine loadRestart(env, chk, fname, success) + 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 +[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_drsp.f.o -c ../src/drsp.f +../src/drsp.f:185:72: + + 185 | 10 E(I-1) = E(I) + | 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 ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:38: +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:40: - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:47: + 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: - 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] -[107/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 -[108/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 -[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 + 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 +[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 +../src/coulomb/ewald.f90:389:36: + + 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] +[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 +[105/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 +[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 +[107/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 ../src/solv/ddcosmo/core.f90:803:6: 803 | VS=cthe @@ -1428,42 +1512,16 @@ 1462 | pure subroutine ddmkxi(self, s, xi) | ^ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 +[108/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 +[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 +[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 [111/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 ../src/mctc/mctc_init.F90:21:7: 21 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 -../src/mctc/error.f90:69:29: - - 69 | subroutine xtb_wsigint(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -../src/mctc/error.f90:78:30: - - 78 | subroutine xtb_wsigterm(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 -../src/coulomb/ewald.f90:389:36: - - 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] -[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_define.f90.o -c ../src/define.f90 -[115/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 +[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 ../src/solv/kernel.f90:731:31: 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp @@ -1714,7 +1772,188 @@ 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 +[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 +../src/mctc/error.f90:69:29: + + 69 | subroutine xtb_wsigint(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +../src/mctc/error.f90:78:30: + + 78 | subroutine xtb_wsigterm(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 +../src/tblite/restart.F90:79:31: + + 79 | subroutine dumpRestart(env, chk, fname) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:79:38: + + 79 | subroutine dumpRestart(env, chk, fname) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:31: + + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:38: + + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:47: + + 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] +[115/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 +[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cqpath.f90.o -c ../src/cqpath.f90 +../src/cqpath.f90:521:16: + + 521 | integer :: i,j,k,sr,so,x,nn + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:512:37: + + 512 | subroutine cqpath_read_pathfile(fn,nl,nat,nstr,file_xyz,iat,energy) + | 1 +Warning: Unused dummy argument ‘nl’ at (1) [-Wunused-dummy-argument] +../src/cqpath.f90:521:26: + + 521 | integer :: i,j,k,sr,so,x,nn + | 1 +Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:490:16: + + 490 | real(8) :: b,c,d + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:490:18: + + 490 | real(8) :: b,c,d + | 1 +Warning: Unused variable ‘c’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:490:20: + + 490 | real(8) :: b,c,d + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:487:19: + + 487 | integer :: i,so,sr + | 1 +Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:344:17: + + 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 + | 1 +Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:344:23: + + 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 + | 1 +Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:350:18: + + 350 | integer :: i,j,nf + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:14: + + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:17: + + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:20: + + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:23: + + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:26: + + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:29: + + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:128:39: + + 128 | subroutine cqpath_repos(n,m_repos,x,e,g,x2) + | 1 +Warning: Unused dummy argument ‘g’ at (1) [-Wunused-dummy-argument] +../src/cqpath.f90:45:28: + + 45 | real(8) :: strecke_X_inc, temp_strecke_X + | 1 +Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:45:44: + + 45 | real(8) :: strecke_X_inc, temp_strecke_X + | 1 +Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:261:45: + + 261 | x_wert = x_wert + x_schritt*e2(i) + | ^ +Warning: ‘x_wert’ may be used uninitialized [-Wmaybe-uninitialized] +../src/cqpath.f90:151:18: + + 151 | real(8) x_wert, x_anfang, x_ende, x_schritt + | ^ +note: ‘x_wert’ was declared here +[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_input.F90.o -c ../src/solv/input.F90 +../src/solv/input.F90:96:0: + + 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & + | +Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] +[118/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_define.f90.o -c ../src/define.f90 +[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_elem.f90.o -c ../src/elem.f90 +../src/elem.f90:49:10: + + 49 | if (k.gt.2)exit + | ^ +Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] +../src/elem.f90:45:28: + + 45 | if(key1(i:i).ne.' ') L=i + | ^ +note: ‘l’ was declared here +[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eqrot.f90.o -c ../src/eqrot.f90 +[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_expire.f90.o -c ../src/expire.f90 +../src/expire.f90:27:20: + + 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) + | 1 +Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] +../src/expire.f90:30:9: + + 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/expire.f90:23:15: + + 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[122/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_features.F90.o -c ../src/features.F90 +[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_foden.f90.o -c ../src/foden.f90 +[124/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 ../src/mctc/lapack/trf.f90:393:47: 393 | integer :: info, n, stat_alloc, stat_dealloc, nn @@ -1725,30 +1964,48 @@ 362 | integer :: info, n, stat_alloc, stat_dealloc, nn | 1 Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 -[118/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_input.F90.o -c ../src/solv/input.F90 -../src/solv/input.F90:96:0: +[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fragment.f90.o -c ../src/fragment.f90 +../src/fragment.f90:75:39: - 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & - | -Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] -[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 -../src/xtb/data.f90:690:42: + 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: - 690 | integer :: nElem, iZp, iSh, lAng, iKind - | 1 -Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] -../src/xtb/data.f90:619:35: + 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] +[126/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 +[127/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 +[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ifind.f90.o -c ../src/ifind.f90 +../src/ifind.f90:33:18: - 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -../src/xtb/data.f90:368:36: + 33 | end function ifind + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/ifind.f90:22:16: - 368 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 + 22 | integer i,mem + | ^ +note: ‘mem’ was declared here +[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fixparam.f90.o -c ../src/fixparam.f90 +../src/fixparam.f90:86:23: + + 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] +[130/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 +[131/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 ../src/constrain_pot.f90:284:54: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 @@ -2414,249 +2671,44 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 -[122/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_elem.f90.o -c ../src/elem.f90 -../src/elem.f90:49:10: - - 49 | if (k.gt.2)exit - | ^ -Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] -../src/elem.f90:45:28: - - 45 | if(key1(i:i).ne.' ') L=i - | ^ -note: ‘l’ was declared here -[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_drsp.f.o -c ../src/drsp.f -../src/drsp.f:185:72: - - 185 | 10 E(I-1) = E(I) - | 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 -[124/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 -[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 -[126/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 -[127/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 -../src/type/wignerseitzcell.f90:121:30: - - 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] -[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eqrot.f90.o -c ../src/eqrot.f90 -[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_expire.f90.o -c ../src/expire.f90 -../src/expire.f90:27:20: - - 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) - | 1 -Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] -../src/expire.f90:30:9: - - 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/expire.f90:23:15: - - 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[130/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_features.F90.o -c ../src/features.F90 -[131/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_charge_model.f90.o -c ../src/charge_model.f90 -[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 -[133/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_foden.f90.o -c ../src/foden.f90 -[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 -[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fragment.f90.o -c ../src/fragment.f90 -../src/fragment.f90:75:39: - - 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) - | 1 -Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] -../src/fragment.f90:75:24: - - 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[136/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cqpath.f90.o -c ../src/cqpath.f90 -../src/cqpath.f90:521:16: - - 521 | integer :: i,j,k,sr,so,x,nn - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:512:37: - - 512 | subroutine cqpath_read_pathfile(fn,nl,nat,nstr,file_xyz,iat,energy) - | 1 -Warning: Unused dummy argument ‘nl’ at (1) [-Wunused-dummy-argument] -../src/cqpath.f90:521:26: - - 521 | integer :: i,j,k,sr,so,x,nn - | 1 -Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:490:16: - - 490 | real(8) :: b,c,d - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:490:18: - - 490 | real(8) :: b,c,d - | 1 -Warning: Unused variable ‘c’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:490:20: - - 490 | real(8) :: b,c,d - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:487:19: - - 487 | integer :: i,so,sr - | 1 -Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:344:17: - - 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 - | 1 -Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:344:23: - - 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 - | 1 -Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:350:18: - - 350 | integer :: i,j,nf - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:14: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:17: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:20: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:23: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:26: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:29: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:128:39: - - 128 | subroutine cqpath_repos(n,m_repos,x,e,g,x2) - | 1 -Warning: Unused dummy argument ‘g’ at (1) [-Wunused-dummy-argument] -../src/cqpath.f90:45:28: - - 45 | real(8) :: strecke_X_inc, temp_strecke_X - | 1 -Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:45:44: +[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 +../src/gfn_prparam.f90:18:38: - 45 | real(8) :: strecke_X_inc, temp_strecke_X - | 1 -Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:261:45: + 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: - 261 | x_wert = x_wert + x_schritt*e2(i) - | ^ -Warning: ‘x_wert’ may be used uninitialized [-Wmaybe-uninitialized] -../src/cqpath.f90:151:18: + 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: - 151 | real(8) x_wert, x_anfang, x_ende, x_schritt - | ^ -note: ‘x_wert’ was declared here -[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fixparam.f90.o -c ../src/fixparam.f90 -../src/fixparam.f90:86:23: + 142 | subroutine gfn0_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +[133/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 +[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin.f90.o -c ../src/lin.f90 +[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 +[136/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 +[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 +../src/xtb/data.f90:690:42: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:25: + 690 | integer :: nElem, iZp, iSh, lAng, iKind + | 1 +Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] +../src/xtb/data.f90:619:35: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:30: + 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +../src/xtb/data.f90:368:36: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[138/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 + 368 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[138/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 +[139/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 ../src/gfnff/frag_hess.f90:207:36: 207 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 @@ -2693,40 +2745,7 @@ 514 | pure subroutine com(n,at,xyz,sum3) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[139/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ifind.f90.o -c ../src/ifind.f90 -../src/ifind.f90:33:18: - - 33 | end function ifind - | ^ -Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/ifind.f90:22:16: - - 22 | integer i,mem - | ^ -note: ‘mem’ was declared here -[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 -[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin.f90.o -c ../src/lin.f90 -[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 -[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 -[144/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 -[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 -../src/gfn_prparam.f90:18:38: - - 18 | subroutine gfn1_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -../src/gfn_prparam.f90:84:38: - - 84 | subroutine gfn2_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -../src/gfn_prparam.f90:142:38: - - 142 | subroutine gfn0_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 -[147/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_locmode.f90.o -c ../src/locmode.f90 +[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_locmode.f90.o -c ../src/locmode.f90 ../src/locmode.f90:22:26: 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) @@ -2777,65 +2796,7 @@ 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^ note: ‘highest’ was declared here -[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 -../src/xtb/gfn1.f90:710:27: - - 710 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:636:17: - - 636 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:33: - - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:27: - - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:637:27: - - 637 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 -../src/xtb/halogen.f90:47:20: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:47:17: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:44:15: - - 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] -[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 -[151/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lindh.f90.o -c ../src/lindh.f90 +[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lindh.f90.o -c ../src/lindh.f90 ../src/lindh.f90:21:12: 21 | integer k, l @@ -2886,8 +2847,85 @@ 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 -[153/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_matinv.f90.o -c ../src/matinv.f90 +[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 +../src/dtrafo.f90:248:24: + + 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘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] +[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 +[144/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_charge_model.f90.o -c ../src/charge_model.f90 +[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 +../src/xtb/halogen.f90:47:20: + + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:47:17: + + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:44:15: + + 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] +[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 +[147/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 +../src/type/wignerseitzcell.f90:121:30: + + 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] +[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_onetri.f90.o -c ../src/onetri.f90 +../src/onetri.f90:59:68: + + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/onetri.f90:58:60: + + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_matinv.f90.o -c ../src/matinv.f90 ../src/matinv.f90:47:21: 47 | a(i,j) = temp @@ -2923,7 +2961,151 @@ 98 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 +[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 +[151/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pqn.f90.o -c ../src/pqn.f90 +../src/pqn.f90:60:18: + + 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 +[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc.f90.o -c ../src/pbc.f90 +[153/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 +[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_neighbor.f90.o -c ../src/neighbor.f90 +../src/neighbor.f90:178:45: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:27: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:27: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:30: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:33: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:36: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:24: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:33: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:30: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:241:36: + + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:27: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:30: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:33: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:36: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:24: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:241:24: + + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 +../src/xtb/gfn1.f90:710:27: + + 710 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:636:17: + + 636 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:33: + + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:27: + + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:637:27: + + 637 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 +[157/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 +../src/ls_rmsd.f90:57:35: + + 57 | real(dp), dimension(4,4) :: S, dS + | 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] +[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 +[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 ../src/solv/ddcosmo/solver.f90:532:26: 532 | integer :: iat, istatus @@ -3014,89 +3196,23 @@ 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ note: ‘e_diis.dim[1].ubound’ was declared here -[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 -../src/mctc/math.f90:171:17: - - 171 | integer i, j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 -../src/dtrafo.f90:248:24: - - 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘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: +[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 +../src/pbc_tools.f90:407:15: - 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] -[157/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_broyden.f90.o -c ../src/broyden.f90 -../src/broyden.f90:42:14: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:17: - 42 | integer i,j - | 1 + 407 | integer :: i,j,k + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/broyden.f90:62:18: - - 62 | real(wp) tmp(n) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_onetri.f90.o -c ../src/onetri.f90 -../src/onetri.f90:59:68: - - 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm - | 2 -...... - 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/onetri.f90:58:60: - - 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm - | 2 -...... - 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 -../src/mctc/linalg.f90:232:109: - - 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] -[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pqn.f90.o -c ../src/pqn.f90 -../src/pqn.f90:60:18: - - 60 | end function ncore - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/pqn.f90:37:37: +../src/pbc_tools.f90:407:19: - 37 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_makel.f90.o -c ../src/makel.f90 -[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc.f90.o -c ../src/pbc.f90 -[163/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intpack.f90.o -c ../src/intpack.f90 + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intpack.f90.o -c ../src/intpack.f90 ../src/intpack.f90:1436:29: 1436 | integer u,v,w,uvwt,rstt,uvwth @@ -3117,115 +3233,98 @@ 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1 Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[164/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 -../src/ls_rmsd.f90:57:35: +[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 +[163/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 +../src/mctc/math.f90:171:17: - 57 | real(dp), dimension(4,4) :: S, dS - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:40: + 171 | integer i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[164/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_broyden.f90.o -c ../src/broyden.f90 +../src/broyden.f90:42:14: - 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: + 42 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/broyden.f90:62:18: - 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: + 62 | real(wp) tmp(n) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[165/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipole.f90.o -c ../src/dipole.f90 +../src/dipole.f90:94:27: - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] -[165/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_neighbor.f90.o -c ../src/neighbor.f90 -../src/neighbor.f90:178:45: + 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/dipole.f90:38:65: - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:27: + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/dipole.f90:39:27: - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:27: +Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] +../src/dipole.f90:34:22: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:30: + 34 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:36: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:33: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:39: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:36: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:31: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:24: +../src/dipole.f90:38:56: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:33: + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:33: - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:30: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:241:36: - - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:27: - - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:30: - - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:33: +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:42: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:36: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:45: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:24: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:41: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:241:24: + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:45: - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] + 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] [166/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qsort.f90.o -c ../src/qsort.f90 ../src/qsort.f90:51:22: 51 | integer :: i, j, ii | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[167/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printmold.f90.o -c ../src/printmold.f90 +[167/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_makel.f90.o -c ../src/makel.f90 +[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printmold.f90.o -c ../src/printmold.f90 ../src/printmold.f90:49:30: 49 | integer i,j,k,icount,jcount,z,nmomax,nop @@ -3251,19 +3350,7 @@ 157 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl.f90.o -c ../src/readl.f90 -../src/readl.f90:121:5: - - 121 | 61 continue - | 1 -Warning: Label 61 at (1) defined but not used [-Wunused-label] -[169/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl2.f90.o -c ../src/readl2.f90 -../src/readl2.f90:74:12: - - 74 | integer i,e,ty - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[170/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 +[169/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 ../src/pseudodiag.f90:91:37: 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) @@ -3309,88 +3396,57 @@ 42 | integer:: m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipole.f90.o -c ../src/dipole.f90 -../src/dipole.f90:94:27: - - 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/dipole.f90:38:65: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/dipole.f90:39:27: - - 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut - | 1 -Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] -../src/dipole.f90:34:22: +[170/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hlex.f90.o -c ../src/hlex.f90 +../src/hlex.f90:20:22: - 34 | integer :: i,j,k,l + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:36: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:39: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:31: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:56: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:33: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/hlex.f90:20:45: - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:42: + 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 :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:45: + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/hlex.f90:37:25: - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:41: + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/hlex.f90:20:47: - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:45: + 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] +[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 +../src/mctc/linalg.f90:232:109: - 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] -[172/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 -../src/pbc_tools.f90:407:15: + 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: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:17: + 306 | real(dp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/mctc/linalg.f90:271:34: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:19: + 271 | real(sp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +[172/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl.f90.o -c ../src/readl.f90 +../src/readl.f90:121:5: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] + 121 | 61 continue + | 1 +Warning: Label 61 at (1) defined but not used [-Wunused-label] [173/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 ../src/rmrottr.f90:97:25: @@ -3427,7 +3483,73 @@ 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david2.f90.o -c ../src/david2.f90 +[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl2.f90.o -c ../src/readl2.f90 +../src/readl2.f90:74:12: + + 74 | integer i,e,ty + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 +../src/shiftlp.f90:19:23: + + 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/shiftlp.f90:64:11: + + 64 | ex=xsave + | ^ +Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:49: + + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘xsave’ was declared here +../src/shiftlp.f90:65:11: + + 65 | ey=ysave + | ^ +Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:55: + + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘ysave’ was declared here +../src/shiftlp.f90:66:11: + + 66 | ez=zsave + | ^ +Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:61: + + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘zsave’ was declared here +[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_slater.f90.o -c ../src/slater.f90 +[177/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmsd.f90.o -c ../src/rmsd.f90 +../src/rmsd.f90:64:32: + + 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] +[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline2.f90.o -c ../src/spline2.f90 +[179/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_surfac.f.o -c ../src/surfac.f +../src/surfac.f:30:51: + + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 +Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable] +../src/surfac.f:30:62: + + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david2.f90.o -c ../src/david2.f90 ../src/david2.f90:250:35: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) @@ -3488,82 +3610,20 @@ 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hlex.f90.o -c ../src/hlex.f90 -../src/hlex.f90:20:22: - - 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] -[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 -../src/shiftlp.f90:19:23: - - 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/shiftlp.f90:64:11: - - 64 | ex=xsave - | ^ -Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:49: - - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘xsave’ was declared here -../src/shiftlp.f90:65:11: - - 65 | ey=ysave - | ^ -Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:55: - - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘ysave’ was declared here -../src/shiftlp.f90:66:11: - - 66 | ez=zsave - | ^ -Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:61: - - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘zsave’ was declared here -[177/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmsd.f90.o -c ../src/rmsd.f90 -../src/rmsd.f90:64:32: +[181/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline3.f90.o -c ../src/spline3.f90 +../src/spline3.f90:151:27: - 64 | character*80 atmp1,atmp2,atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/rmsd.f90:68:17: + 151 | integer ( kind = 4 ) info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_setparam.f90.o -c ../src/setparam.f90 +../src/setparam.f90:210:26: - 68 | integer n,idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_slater.f90.o -c ../src/slater.f90 -[179/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline2.f90.o -c ../src/spline2.f90 -[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_prmat.f90.o -c ../src/prmat.f90 + 210 | integer,private :: idum + | 1 +Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] +[183/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_timing.f90.o -c ../src/timing.f90 +[184/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_prmat.f90.o -c ../src/prmat.f90 ../src/prmat.f90:130:19: 130 | IF(M)10,10,80 @@ -3719,87 +3779,13 @@ 525 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] -[181/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_surfac.f.o -c ../src/surfac.f -../src/surfac.f:30:51: - - 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas - | 1 -Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable] -../src/surfac.f:30:62: - - 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david.f.o -c ../src/david.f -../src/david.f:653:17: - - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:653:21: - - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:328:17: - - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:328:21: - - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:60:36: - - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:60:53: - - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:385:36: - - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:385:53: - - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:54:72: - - 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/david.f:379:72: - - 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[183/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_setparam.f90.o -c ../src/setparam.f90 -../src/setparam.f90:210:26: - - 210 | integer,private :: idum - | 1 -Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] -[184/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline3.f90.o -c ../src/spline3.f90 -../src/spline3.f90:151:27: - - 151 | integer ( kind = 4 ) info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_timing.f90.o -c ../src/timing.f90 -[186/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrbas.f90.o -c ../src/wrbas.f90 +[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrbas.f90.o -c ../src/wrbas.f90 ../src/wrbas.f90:18:56: 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) | 1 Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] +[186/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getname.f90.o -c ../src/getname.f90 [187/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_thermo.f90.o -c ../src/thermo.f90 ../src/thermo.f90:254:72: @@ -3846,64 +3832,13 @@ 35 | integer,allocatable :: ictdum(:,:) | 1 Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] -[188/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getname.f90.o -c ../src/getname.f90 -[189/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 -../src/solv/lebedev.f90:431:18: - - 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: +[188/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scanparam.f90.o -c ../src/scanparam.f90 +../src/scanparam.f90:121:35: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lopt.f90.o -c ../src/lopt.f90 + 121 | subroutine setup_constrain_pot(n,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[189/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lopt.f90.o -c ../src/lopt.f90 ../src/lopt.f90:235:9: 235 | 200 continue @@ -3959,434 +3894,58 @@ 39 | integer :: auxi | 1 Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aespot.f90.o -c ../src/aespot.f90 -../src/aespot.f90:22:43: - - 22 | integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/) - | 1 -Warning: Unused PRIVATE module variable ‘llao’ declared at (1) [-Wunused-value] -../src/aespot.f90:23:43: - - 23 | integer,private, parameter :: llao2(0:3) = (/ 1, 3, 5, 7/) - | 1 -Warning: Unused PRIVATE module variable ‘llao2’ declared at (1) [-Wunused-value] -../src/aespot.f90:1121:39: - - 1121 | subroutine gfn2broyden_out(n,istart,nbr,q_in,dipm,qp) - | 1 -Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:1097:40: - - 1097 | subroutine gfn2broyden_save(n,istart,nbr,dipm,qp,q_in) - | 1 -Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:1075:40: - - 1075 | subroutine gfn2broyden_diff(n,istart,nbr,dipm,qp,q_in,dq) - | 1 -Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:1037:18: - - 1037 | real(wp) rco,f1,f2 - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1037:21: - - 1037 | real(wp) rco,f1,f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1014:14: - - 1014 | integer i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1014:16: - - 1014 | integer i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1013:24: - - 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1013:27: - - 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1013:32: - - 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1013:37: - - 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:989:14: - - 989 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/aespot.f90:934:29: - - 934 | subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:943:22: - - 943 | integer i,j,k,l,lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/aespot.f90:891:18: - - 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/aespot.f90:891:20: - - 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:891:30: - - 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/aespot.f90:891:33: - - 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:785:28: - - 785 | subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, & - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:796:25: - - 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi - | 1 -Warning: Unused variable ‘e01’ declared at (1) [-Wunused-variable] -../src/aespot.f90:796:29: - - 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi - | 1 -Warning: Unused variable ‘e02’ declared at (1) [-Wunused-variable] -../src/aespot.f90:796:33: - - 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi - | 1 -Warning: Unused variable ‘e11’ declared at (1) [-Wunused-variable] -../src/aespot.f90:800:23: - - 800 | integer i,j,k,l,m,ki,kj,kl - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/aespot.f90:800:20: - - 800 | integer i,j,k,l,m,ki,kj,kl - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:798:45: - - 798 | real(wp) dgab3,dgab5,damp1,damp2,ddamp,qs2 - | 1 -Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:38: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:44: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:16: - - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:36: - - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:27: - - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:30: - - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] -../src/aespot.f90:586:51: - - 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a - | 1 -Warning: Unused variable ‘t1a’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:20: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:24: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:586:59: - - 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a - | 1 -Warning: Unused variable ‘t3a’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:28: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:586:63: - - 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a - | 1 -Warning: Unused variable ‘t4a’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:32: - - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:38: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:44: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:16: - - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:36: - - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:27: - - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:30: - - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:20: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:24: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:28: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:32: - - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:406:33: - - 406 | integer i,j,k,l,ii,jj,ij,kl,kj - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:406:30: - - 406 | integer i,j,k,l,ii,jj,ij,kl,kj - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/aespot.f90:406:18: - - 406 | integer i,j,k,l,ii,jj,ij,kl,kj - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/aespot.f90:296:23: - - 296 | integer i,j,k,l,m,ki,kj,kl - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/aespot.f90:296:20: +[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david.f.o -c ../src/david.f +../src/david.f:653:17: - 296 | integer i,j,k,l,m,ki,kj,kl - | 1 + 653 | integer i,m,mp1 + | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:289:44: - - 289 | real(wp) edd,e01,e02,e11,r2,tt,tt3,q1,qs2 - | 1 -Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:150:34: - - 150 | integer i,j,k,l,ii,jj,kl,kj,lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/aespot.f90:113:16: - - 113 | real(wp) aesi - | 1 -Warning: Unused variable ‘aesi’ declared at (1) [-Wunused-variable] -../src/aespot.f90:109:29: - - 109 | subroutine unscalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:109:34: - - 109 | subroutine unscalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:114:16: - - 114 | integer i,iat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/aespot.f90:92:27: - - 92 | subroutine scalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:92:32: - - 92 | subroutine scalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:96:16: - - 96 | integer i,iat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:43: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:23: - - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:26: - - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:18: - - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:29: +../src/david.f:653:21: - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:20: + 653 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:328:17: - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 + 328 | integer i,m,mp1 + | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:18: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:21: +../src/david.f:328:21: - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + 328 | integer i,m,mp1 | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:15: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:27: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:30: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:33: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:36: +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:60:36: - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/aespot.f90:43:26: - - 43 | real(wp) tmp1,tmp2,tmp3,tmp4 - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/aespot.f90:43:31: - - 43 | real(wp) tmp1,tmp2,tmp3,tmp4 - | 1 -Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:24: - - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printout.f90.o -c ../src/printout.f90 -../src/printout.f90:74:19: +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:60:53: - 74 | real(wp) :: dum5 - | 1 -Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] -../src/printout.f90:72:15: + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:385:36: - 72 | integer :: i,l,err - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/printout.f90:59:32: + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:385:53: - 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/printout.f90:59:51: + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:54:72: - 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) - | 1 -Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] -../src/printout.f90:38:43: + 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: - 38 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lidep.f90.o -c ../src/lidep.f90 + 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 + | ^ +Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] +[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lidep.f90.o -c ../src/lidep.f90 ../src/lidep.f90:520:49: 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) @@ -4562,19 +4121,33 @@ 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scanparam.f90.o -c ../src/scanparam.f90 -../src/scanparam.f90:121:35: +[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printout.f90.o -c ../src/printout.f90 +../src/printout.f90:74:19: - 121 | subroutine setup_constrain_pot(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[195/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_io.f90.o -c ../src/freq/io.f90 -../src/freq/io.f90:81:30: + 74 | real(wp) :: dum5 + | 1 +Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] +../src/printout.f90:72:15: - 81 | character(len=5) :: adum - | 1 -Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] -[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qpot.f90.o -c ../src/qpot.f90 + 72 | integer :: i,l,err + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/printout.f90:59:32: + + 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/printout.f90:59:51: + + 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) + | 1 +Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] +../src/printout.f90:38:43: + + 38 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qpot.f90.o -c ../src/qpot.f90 ../src/qpot.f90:202:48: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 @@ -4675,7 +4248,13 @@ 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shake_module.f90.o -c ../src/shake_module.f90 +[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_io.f90.o -c ../src/freq/io.f90 +../src/freq/io.f90:81:30: + + 81 | character(len=5) :: adum + | 1 +Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] +[195/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shake_module.f90.o -c ../src/shake_module.f90 ../src/shake_module.f90:141:2: 141 | 99 ncons = nconsu @@ -4711,7 +4290,7 @@ 53 | integer :: iat,jat,i,j,jmin | ^ note: ‘jmin’ was declared here -[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmo.f90.o -c ../src/wrmo.f90 +[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmo.f90.o -c ../src/wrmo.f90 ../src/wrmo.f90:18:34: 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) @@ -4722,13 +4301,33 @@ 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) | 1 Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] -[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 -../src/wrgbw.f90:82:55: +[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readin.f90.o -c ../src/readin.f90 +../src/readin.f90:337:31: - 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_splitparam.f90.o -c ../src/splitparam.f90 + 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] +[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_splitparam.f90.o -c ../src/splitparam.f90 ../src/splitparam.f90:94:25: 94 | subroutine cmafrag(nat,at,xyz,r1,r2) @@ -4744,7 +4343,51 @@ 66 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 +[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 +[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 +[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 +../src/zmatpr.f90:29:17: + + 29 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cube.f90.o -c ../src/cube.f90 +../src/cube.f90:223:40: + + 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: + + 62 | real*8 thr,thr3,intcut,intcut2,boff + | 1 +Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:55: + + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/cube.f90:63:30: + + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:53: + + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] +[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 ../src/xtb/basisset.f90:322:12: 322 | integer i,j,k,l @@ -4830,78 +4473,465 @@ 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] -[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cube.f90.o -c ../src/cube.f90 -../src/cube.f90:223:40: +[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_filetools.F90.o -c ../src/filetools.F90 +[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 +../src/solv/lebedev.f90:431:18: - 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 + 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] +[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aespot.f90.o -c ../src/aespot.f90 +../src/aespot.f90:22:43: + + 22 | integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/) + | 1 +Warning: Unused PRIVATE module variable ‘llao’ declared at (1) [-Wunused-value] +../src/aespot.f90:23:43: + + 23 | integer,private, parameter :: llao2(0:3) = (/ 1, 3, 5, 7/) + | 1 +Warning: Unused PRIVATE module variable ‘llao2’ declared at (1) [-Wunused-value] +../src/aespot.f90:1121:39: + + 1121 | subroutine gfn2broyden_out(n,istart,nbr,q_in,dipm,qp) + | 1 +Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:1097:40: + + 1097 | subroutine gfn2broyden_save(n,istart,nbr,dipm,qp,q_in) | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/cube.f90:38:41: +Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:1075:40: - 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: + 1075 | subroutine gfn2broyden_diff(n,istart,nbr,dipm,qp,q_in,dq) + | 1 +Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:1037:18: - 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: + 1037 | real(wp) rco,f1,f2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1037:21: - 62 | real*8 thr,thr3,intcut,intcut2,boff + 1037 | real(wp) rco,f1,f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1014:14: + + 1014 | integer i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1014:16: + + 1014 | integer i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1013:24: + + 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1013:27: + + 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1013:32: + + 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1013:37: + + 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:989:14: + + 989 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/aespot.f90:934:29: + + 934 | subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:943:22: + + 943 | integer i,j,k,l,lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/aespot.f90:891:18: + + 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk | 1 -Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:55: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/aespot.f90:891:20: - 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: + 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:891:30: - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:53: +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/aespot.f90:891:33: - 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] -[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readin.f90.o -c ../src/readin.f90 -../src/readin.f90:337:31: + 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:785:28: - 337 | subroutine readlog(fname,nat,at,xyz,nstruc) - | 1 + 785 | subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, & + | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/readin.f90:348:26: +../src/aespot.f90:796:25: - 348 | real(wp) :: floats(3),f - | 1 + 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi + | 1 +Warning: Unused variable ‘e01’ declared at (1) [-Wunused-variable] +../src/aespot.f90:796:29: + + 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi + | 1 +Warning: Unused variable ‘e02’ declared at (1) [-Wunused-variable] +../src/aespot.f90:796:33: + + 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi + | 1 +Warning: Unused variable ‘e11’ declared at (1) [-Wunused-variable] +../src/aespot.f90:800:23: + + 800 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/aespot.f90:800:20: + + 800 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:798:45: + + 798 | real(wp) dgab3,dgab5,damp1,damp2,ddamp,qs2 + | 1 +Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:38: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:44: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:16: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:36: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:27: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:30: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] +../src/aespot.f90:586:51: + + 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a + | 1 +Warning: Unused variable ‘t1a’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:20: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:24: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:586:59: + + 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a + | 1 +Warning: Unused variable ‘t3a’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:28: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:586:63: + + 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a + | 1 +Warning: Unused variable ‘t4a’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:32: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:38: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:44: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:16: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:36: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:27: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:30: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:20: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:24: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:28: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:32: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:406:33: + + 406 | integer i,j,k,l,ii,jj,ij,kl,kj + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:406:30: + + 406 | integer i,j,k,l,ii,jj,ij,kl,kj + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/aespot.f90:406:18: + + 406 | integer i,j,k,l,ii,jj,ij,kl,kj + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/aespot.f90:296:23: + + 296 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/aespot.f90:296:20: + + 296 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:289:44: + + 289 | real(wp) edd,e01,e02,e11,r2,tt,tt3,q1,qs2 + | 1 +Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:150:34: + + 150 | integer i,j,k,l,ii,jj,kl,kj,lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/aespot.f90:113:16: + + 113 | real(wp) aesi + | 1 +Warning: Unused variable ‘aesi’ declared at (1) [-Wunused-variable] +../src/aespot.f90:109:29: + + 109 | subroutine unscalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:109:34: + + 109 | subroutine unscalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:114:16: + + 114 | integer i,iat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/aespot.f90:92:27: + + 92 | subroutine scalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:92:32: + + 92 | subroutine scalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:96:16: + + 96 | integer i,iat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:43: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:18: +../src/aespot.f90:47:23: - 350 | integer :: j,k,cs,cf,ncheck + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:26: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:18: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:31: +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:29: - 350 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] -../src/readin.f90:292:21: + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:20: - 292 | integer :: i,j,k,l,err + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:18: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:21: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 -../src/zmatpr.f90:29:17: +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:15: - 29 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 -[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 -[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 -[208/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:27: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:30: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:33: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:36: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/aespot.f90:43:26: + + 43 | real(wp) tmp1,tmp2,tmp3,tmp4 + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/aespot.f90:43:31: + + 43 | real(wp) tmp1,tmp2,tmp3,tmp4 + | 1 +Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:24: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 ../src/axis_trafo.f90:369:5: 369 | 80 evec(j,1)=-evec(j,1) @@ -4927,7 +4957,18 @@ 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_filetools.F90.o -c ../src/filetools.F90 +[208/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xhelp.f90.o -c ../src/xhelp.f90 +[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_embedding.f90.o -c ../src/embedding.f90 +../src/embedding.f90:269:17: + + 269 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/embedding.f90:66:30: + + 66 | subroutine read_pcem(iunit,env,pcem,jData) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] [210/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 ../src/type/molecule.f90:738:16: @@ -5125,25 +5166,66 @@ 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_utils.f90.o -c ../src/api/utils.f90 +[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 +../src/wrgbw.f90:82:55: + + 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_utils.f90.o -c ../src/api/utils.f90 ../src/api/utils.f90:57:72: 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char | 1 Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] -[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xhelp.f90.o -c ../src/xhelp.f90 -[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_embedding.f90.o -c ../src/embedding.f90 -../src/embedding.f90:269:17: +[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 +../src/metadynamic.f90:195:41: - 269 | integer :: i,j - | 1 + 195 | subroutine set_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:39: + + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:43: + + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:91:46: + + 91 | subroutine load_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:21:37: + + 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:36:18: + + 36 | integer :: i,j,k,iref,iat + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/embedding.f90:66:30: +../src/metadynamic.f90:36:20: - 66 | subroutine read_pcem(iunit,env,pcem,jData) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_geosum.f90.o -c ../src/geosum.f90 + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:141:46: + + 141 | open(unit, file=metavar%fname, iostat=stat) + | ^ +Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] +../src/metadynamic.f90:126:40: + + 126 | integer :: ii, nn, mm, cc, stat, unit + | ^ +note: ‘unit’ declared here +[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_geosum.f90.o -c ../src/geosum.f90 ../src/geosum.f90:34:22: 34 | integer nm,ij,m,iat,jat, nsel @@ -5194,89 +5276,7 @@ 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1 Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] -[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intmodes.f90.o -c ../src/intmodes.f90 -../src/intmodes.f90:897:26: - - 897 | pure subroutine cma(nat,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:275:18: - - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:275:33: - - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:264:33: - - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& - | 1 -Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:264:40: - - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:276:16: - - 276 | real(wp) :: r,sum3(3),one - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:106:21: - - 106 | subroutine bzmat(n,at,xyzin,bmat) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:117:23: - - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:117:29: - - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:117:26: - - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:37:28: - - 37 | integer k,j,kl,l,lend,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:36:16: - - 36 | real(wp) norm - | 1 -Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 -../src/io/reader/genformat.f90:45:41: - - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:43:40: - - 43 | character(len=:), allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:50:7: - - 50 | if (error /= 0) then - | ^ -Warning: ‘error’ is used uninitialized [-Wuninitialized] -../src/io/reader/genformat.f90:45:19: - - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | ^ -note: ‘error’ declared here -[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intgrad.f90.o -c ../src/intgrad.f90 +[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intgrad.f90.o -c ../src/intgrad.f90 ../src/intgrad.f90:1300:25: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj @@ -5657,8 +5657,104 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_project.f90.o -c ../src/freq/project.f90 -[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 +[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 +../src/io/reader/genformat.f90:45:41: + + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | 1 +Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:43:40: + + 43 | character(len=:), allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:50:7: + + 50 | if (error /= 0) then + | ^ +Warning: ‘error’ is used uninitialized [-Wuninitialized] +../src/io/reader/genformat.f90:45:19: + + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | ^ +note: ‘error’ declared here +[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intmodes.f90.o -c ../src/intmodes.f90 +../src/intmodes.f90:897:26: + + 897 | pure subroutine cma(nat,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:275:18: + + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:275:33: + + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:264:33: + + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + | 1 +Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:264:40: + + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:276:16: + + 276 | real(wp) :: r,sum3(3),one + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:106:21: + + 106 | subroutine bzmat(n,at,xyzin,bmat) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:117:23: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:29: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:26: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:37:28: + + 37 | integer k,j,kl,l,lend,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:36:16: + + 36 | real(wp) norm + | 1 +Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] +[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 +[221/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 +[222/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 +[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_project.f90.o -c ../src/freq/project.f90 +[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 +../src/io/reader/orca.f90:50:41: + + 50 | integer :: error, ndim, ii, jj, jbatch, iline + | 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] +[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 ../src/sphereparam.f90:838:24: 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz @@ -5759,243 +5855,249 @@ 168 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -[221/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 -../src/metadynamic.f90:195:41: +[226/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader.f90.o -c ../src/io/reader.f90 +[227/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 +[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 +../src/io/writer/turbomole.f90:157:18: - 195 | subroutine set_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:39: + 157 | h = normalModes + | ^ +Warning: ‘h.offset’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:43: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:91:46: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 91 | subroutine load_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:21:37: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 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: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:36:20: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:141:46: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 141 | open(unit, file=metavar%fname, iostat=stat) - | ^ -Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] -../src/metadynamic.f90:126:40: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 126 | integer :: ii, nn, mm, cc, stat, unit - | ^ -note: ‘unit’ declared here -[222/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 -../src/io/reader/orca.f90:50:41: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 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: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer.f90.o -c ../src/io/writer.f90 +../src/io/writer.f90:36:66: - 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 -[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 -[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 -../src/solv/cosmo.f90:835:41: + 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) + | 1 +Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] +[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 +[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 +[232/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coffee.f90.o -c ../src/coffee.f90 +[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 +[234/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_param.f90.o -c ../src/docking/param.f90 +../src/docking/param.f90:1016:41: - 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) + 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 | 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: +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:997:20: - 719 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:719:33: + 997 | integer :: iat, i, j + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:997:26: - 719 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:719:37: + 997 | integer :: iat, i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:971:37: - 719 | integer :: iat, ig, ii, c1, c2, cr + 971 | real(wp) :: r, tr, xi(3), cntmp | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:722:69: +Warning: Unused variable ‘cntmp’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:971:19: - 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) - | 1 -Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:720:18: + 971 | real(wp) :: r, tr, xi(3), cntmp + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:899:29: - 720 | real(wp) :: fep - | 1 -Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:722:59: + 899 | & lmo1, lmo2, rlmo1, rlmo2) + | 1 +Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument] +../src/docking/param.f90:899:35: - 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) - | 1 -Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:44: + 899 | & lmo1, lmo2, rlmo1, rlmo2) + | 1 +Warning: Unused dummy argument ‘lmo2’ at (1) [-Wunused-dummy-argument] +../src/docking/param.f90:710:18: - 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: + 710 | integer :: i, j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:577:18: - 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: + 577 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:564:18: - 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: + 564 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:327:59: - 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:40: + 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) + | 1 +Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] +../src/docking/param.f90:327:63: - 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: + 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] +../src/docking/param.f90:580:29: - 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: + 580 | tmp = matmul(rotm, tmp) + | ^ +Warning: ‘__var_11_mmb.offset’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 647 | real(wp) :: tol, r_norm - | 1 -Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:650:47: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_11_mmb’ declared here +../src/docking/param.f90:580:29: - 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:650:59: + 580 | tmp = matmul(rotm, tmp) + | ^ +Warning: ‘__var_11_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:549:44: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_11_mmb’ declared here +../src/docking/param.f90:580:29: - 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: + 580 | tmp = matmul(rotm, tmp) + | ^ +Warning: ‘__var_11_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 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: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_11_mmb’ declared here +../src/docking/param.f90:580:29: - 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: + 580 | tmp = matmul(rotm, tmp) + | ^ +Warning: ‘__var_11_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 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: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_11_mmb’ declared here +../src/docking/param.f90:580:29: - 550 | real(wp) :: tol, r_norm - | 1 -Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:553:59: + 580 | tmp = matmul(rotm, tmp) + | ^ +Warning: ‘__var_11_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 553 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:401:27: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_11_mmb’ declared here +../src/docking/param.f90:566:29: - 401 | real(wp) :: xx(1), esolv, keps - | 1 -Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:374:37: + 566 | xyz = matmul(rotm, xyz) + | ^ +Warning: ‘__var_7_mmb.offset’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 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: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_7_mmb’ declared here +../src/docking/param.f90:566:29: - 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: + 566 | xyz = matmul(rotm, xyz) + | ^ +Warning: ‘__var_7_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 401 | real(wp) :: xx(1), esolv, keps - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:374:42: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_7_mmb’ declared here +../src/docking/param.f90:566:29: - 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: + 566 | xyz = matmul(rotm, xyz) + | ^ +Warning: ‘__var_7_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 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: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_7_mmb’ declared here +../src/docking/param.f90:566:29: - 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: + 566 | xyz = matmul(rotm, xyz) + | ^ +Warning: ‘__var_7_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 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: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_7_mmb’ declared here +../src/docking/param.f90:566:29: - 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: + 566 | xyz = matmul(rotm, xyz) + | ^ +Warning: ‘__var_7_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 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: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_7_mmb’ declared here +[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 +[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 +../src/lbfgs_anc/lbfgs.f90:161:25: - 247 | subroutine update(self, env, num, xyz) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:247:32: + 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) + | 1 +Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] +../src/lbfgs_anc/lbfgs.f90:117:32: - 247 | subroutine update(self, env, num, xyz) + 117 | integer :: thisiter, lastiter, mem | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[226/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 -[227/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 +Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] +../src/lbfgs_anc/lbfgs.f90:67:40: + + 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_detrotra.f90.o -c ../src/detrotra.f90 +[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 ../src/solv/gbsa.f90:1136:18: 1136 | integer :: i,j @@ -6306,7 +6408,263 @@ 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 +[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_data.f90.o -c ../src/iff/data.f90 +[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 +../src/xtb/repulsion.F90:186:41: + + 186 | real(wp) :: alpha, zeff, kExp, cutoff2 + | 1 +Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] +[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 +../src/disp/ncoord.f90:1041:34: + + 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:1041:38: + + 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:969:34: + + 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:969:38: + + 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:770:42: + + 770 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:700:53: + + 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:700:42: + + 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:587:46: + + 587 | real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:481:34: + + 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:481:38: + + 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:397:34: + + 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:397:38: + + 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:346:22: + + 346 | real(wp) :: expterm + | 1 +Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:292:34: + + 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 +../src/solv/cosmo.f90:835:41: + + 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) + | 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] +[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 +[244/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_data.f90.o -c ../src/type/data.f90 +[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 ../src/solv/cpx.F90:115:31: 115 | subroutine print_cpcmx(self,verbose) @@ -6372,258 +6730,7 @@ 55 | subroutine setup_cpcmx(self, env, solvent) | 1 Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 -[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader.f90.o -c ../src/io/reader.f90 -[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.offset’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -[232/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer.f90.o -c ../src/io/writer.f90 -../src/io/writer.f90:36:66: - - 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) - | 1 -Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] -[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 -[234/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coffee.f90.o -c ../src/coffee.f90 -[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 -[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_data.f90.o -c ../src/iff/data.f90 -[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 -[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_param.f90.o -c ../src/docking/param.f90 -../src/docking/param.f90:1016:41: - - 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:997:20: - - 997 | integer :: iat, i, j - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:997:26: - - 997 | integer :: iat, i, j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:971:37: - - 971 | real(wp) :: r, tr, xi(3), cntmp - | 1 -Warning: Unused variable ‘cntmp’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:971:19: - - 971 | real(wp) :: r, tr, xi(3), cntmp - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:899:29: - - 899 | & lmo1, lmo2, rlmo1, rlmo2) - | 1 -Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:899:35: - - 899 | & lmo1, lmo2, rlmo1, rlmo2) - | 1 -Warning: Unused dummy argument ‘lmo2’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:710:18: - - 710 | integer :: i, j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:577:18: - - 577 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:564:18: - - 564 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:327:59: - - 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) - | 1 -Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:327:63: - - 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] -../src/docking/param.f90:580:29: - - 580 | tmp = matmul(rotm, tmp) - | ^ -Warning: ‘__var_11_mmb.offset’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_11_mmb’ declared here -../src/docking/param.f90:580:29: - - 580 | tmp = matmul(rotm, tmp) - | ^ -Warning: ‘__var_11_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_11_mmb’ declared here -../src/docking/param.f90:580:29: - - 580 | tmp = matmul(rotm, tmp) - | ^ -Warning: ‘__var_11_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_11_mmb’ declared here -../src/docking/param.f90:580:29: - - 580 | tmp = matmul(rotm, tmp) - | ^ -Warning: ‘__var_11_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_11_mmb’ declared here -../src/docking/param.f90:580:29: - - 580 | tmp = matmul(rotm, tmp) - | ^ -Warning: ‘__var_11_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_11_mmb’ declared here -../src/docking/param.f90:566:29: - - 566 | xyz = matmul(rotm, xyz) - | ^ -Warning: ‘__var_7_mmb.offset’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_7_mmb’ declared here -../src/docking/param.f90:566:29: - - 566 | xyz = matmul(rotm, xyz) - | ^ -Warning: ‘__var_7_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_7_mmb’ declared here -../src/docking/param.f90:566:29: - - 566 | xyz = matmul(rotm, xyz) - | ^ -Warning: ‘__var_7_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_7_mmb’ declared here -../src/docking/param.f90:566:29: - - 566 | xyz = matmul(rotm, xyz) - | ^ -Warning: ‘__var_7_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_7_mmb’ declared here -../src/docking/param.f90:566:29: - - 566 | xyz = matmul(rotm, xyz) - | ^ -Warning: ‘__var_7_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_7_mmb’ declared here -[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 -[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 -../src/lbfgs_anc/lbfgs.f90:161:25: - - 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) - | 1 -Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] -../src/lbfgs_anc/lbfgs.f90:117:32: - - 117 | integer :: thisiter, lastiter, mem - | 1 -Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/lbfgs.f90:67:40: - - 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_detrotra.f90.o -c ../src/detrotra.f90 -[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 -../src/generate_wsc.f90:32:24: - - 32 | integer :: ii,jj,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_data.f90.o -c ../src/type/data.f90 -[244/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 -[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_anc.f90.o -c ../src/type/anc.f90 +[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_anc.f90.o -c ../src/type/anc.f90 ../src/type/anc.f90:365:84: 20 | use xtb_mctc_blas @@ -6662,86 +6769,9 @@ 225 | subroutine generate_anc_packed(self,xyz,hess,pr) | ^ Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 -[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 -../src/xtb/repulsion.F90:186:41: - - 186 | real(wp) :: alpha, zeff, kExp, cutoff2 - | 1 -Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 -[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 -../src/disp/ncoord.f90:1041:34: - - 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:1041:38: - - 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:969:34: - - 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:969:38: - - 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:770:42: - - 770 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:700:53: - - 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:700:42: - - 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:587:46: - - 587 | real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:481:34: - - 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:481:38: - - 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:397:34: - - 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:397:38: - - 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:346:22: - - 346 | real(wp) :: expterm - | 1 -Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:292:34: - - 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 +[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 +[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 +[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 ../src/iff/iff_energy.f90:979:63: 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i @@ -7222,314 +7252,7 @@ 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^ note: ‘rab_solu_solv.dim[1].ubound’ was declared here -[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 -../src/gfnff/gdisp0.f90:1072:60: - - 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 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: - - 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: - - 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: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 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] -[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 -../src/disp/dftd3.f90:745:60: - - 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:723:42: - - 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:693:27: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:32: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:63: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:54: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:58: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:47: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:17: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:24: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:40: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:34: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:17: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:36: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:41: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:22: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:25: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:37: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:21: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:33: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:50: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:41: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:45: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:484:29: - - 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & - | 1 -Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:393:38: - - 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:72:36: - - 72 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:884:0: - - 884 | elemental function pair_scale(iat, jat) result(scale) - | -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 +[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 ../src/gfnff/neighbor.f90:604:33: 604 | integer :: i,j,s,k,kk, lin @@ -7570,128 +7293,7 @@ 144 | real(wp) :: sh | ^ note: ‘sh’ was declared here -[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_topology.f90.o -c ../src/topology.f90 -../src/topology.f90:137:17: - - 137 | integer :: iat, neigh - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 -../src/wrmodef.f90:37:37: - - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 - | 1 -Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:37:40: - - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 - | 1 -Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:30:21: - - 30 | real(wp) :: norm,w - | 1 -Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:18:37: - - 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) - | 1 -Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] -[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iniq.f90.o -c ../src/iniq.f90 -[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 -../src/type/coulomb.f90:177:21: - - 177 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_model.f90.o -c ../src/solv/model.f90 -../src/solv/model.f90:187:19: - - 187 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 -../src/main/geometry.f90:131:16: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:18: - - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:19: - - 133 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:24: - - 133 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:18: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:22: - - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:20: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:22: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:24: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:149:25: - - 149 | real(wp) :: moments(3) - | 1 -Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:18: - - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:23: - - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:462:29: - - 462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/main/geometry.f90:290:18: - - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:290:23: - - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:419:27: - - 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f +[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f ../src/disp/dftd3.f:345:4: 345 | 999 continue @@ -8387,7 +7989,420 @@ 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 +[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iniq.f90.o -c ../src/iniq.f90 +[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 +../src/disp/dftd3.f90:745:60: + + 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:723:42: + + 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:693:27: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:32: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:63: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:54: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:58: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:47: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:17: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:24: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:40: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:34: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:17: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:36: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:41: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:22: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:25: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:37: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:21: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:33: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:50: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:41: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:45: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:484:29: + + 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & + | 1 +Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:393:38: + + 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:72:36: + + 72 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:884:0: + + 884 | elemental function pair_scale(iat, jat) result(scale) + | +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 +../src/main/geometry.f90:131:16: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:18: + + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:19: + + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:24: + + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:18: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:22: + + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:20: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:22: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:24: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:149:25: + + 149 | real(wp) :: moments(3) + | 1 +Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:18: + + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:23: + + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:462:29: + + 462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/main/geometry.f90:290:18: + + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:290:23: + + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:419:27: + + 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 +../src/generate_wsc.f90:32:24: + + 32 | integer :: ii,jj,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 +../src/type/coulomb.f90:177:21: + + 177 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 +../src/gfnff/gdisp0.f90:1072:60: + + 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 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: + + 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: + + 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: + + 1020 | integer :: iat, jat, ati, atj, ij, img + | 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] +[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_topology.f90.o -c ../src/topology.f90 +../src/topology.f90:137:17: + + 137 | integer :: iat, neigh + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 +../src/gfnff/gfnff_param.f90:356:31: + + 356 | subroutine gfnff_set_param(n, gen, param) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 ../src/pocketscan.f90:120:30: 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) @@ -8463,13 +8478,7 @@ 22 | subroutine pocketscan(n,at,xyz,nout) | ^ note: ‘__var_1_mmb’ declared here -[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 -../src/gfnff/gfnff_param.f90:356:31: - - 356 | subroutine gfnff_set_param(n, gen, param) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constr.f90.o -c ../src/constr.f90 +[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constr.f90.o -c ../src/constr.f90 ../src/constr.f90:174:13: 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 @@ -8595,8 +8604,14 @@ 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^ note: ‘d2jk’ was declared here -[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_header.f90.o -c ../src/header.f90 -[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_restart.f90.o -c ../src/restart.f90 +[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_header.f90.o -c ../src/header.f90 +[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_model.f90.o -c ../src/solv/model.f90 +../src/solv/model.f90:187:19: + + 187 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_restart.f90.o -c ../src/restart.f90 ../src/restart.f90:198:32: 198 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) @@ -8622,68 +8637,7 @@ 47 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 -../src/type/calculator.f90:179:66: - - 179 | polgrad(1, ii) = (alphar(1, 1) - alphal(1, 1)) * step2 - | ^ -Warning: ‘alphar[0]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[0]’ was declared here -../src/type/calculator.f90:180:66: - - 180 | polgrad(2, ii) = (alphar(1, 2) - alphal(1, 2)) * step2 - | ^ -Warning: ‘alphar[3]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[3]’ was declared here -../src/type/calculator.f90:181:66: - - 181 | polgrad(3, ii) = (alphar(2, 2) - alphal(2, 2)) * step2 - | ^ -Warning: ‘alphar[4]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[4]’ was declared here -../src/type/calculator.f90:182:66: - - 182 | polgrad(4, ii) = (alphar(1, 3) - alphal(1, 3)) * step2 - | ^ -Warning: ‘alphar[6]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[6]’ was declared here -../src/type/calculator.f90:183:66: - - 183 | polgrad(5, ii) = (alphar(2, 3) - alphal(2, 3)) * step2 - | ^ -Warning: ‘alphar[7]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[7]’ was declared here -../src/type/calculator.f90:184:66: - - 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 -[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 +[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 ../src/constrain_param.f90:1569:19: 1569 | real(wp) :: ddum @@ -8959,125 +8913,378 @@ 117 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 +../src/wrmodef.f90:37:37: + + 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + | 1 +Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:37:40: + + 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + | 1 +Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:30:21: + + 30 | real(wp) :: norm,w + | 1 +Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:18:37: + + 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) + | 1 +Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] +[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 [268/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 ../src/coulomb/gaussian.f90:145:21: 145 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_single.f90.o -c ../src/single.f90 -../src/single.f90:43:50: +[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 +../src/coulomb/klopmanohno.f90:198:21: - 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: + 198 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 +../src/eeq_model.f90:1078:18: - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + 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 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] -[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90 -../src/tblite/calculator.F90:311:36: + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:36: - 311 | subroutine writeInfo(self, unit, mol) + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:311:25: +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:27: - 311 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:311:31: + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:20: - 311 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:42: + 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: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:14: + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:27: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:24: + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:20: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:38: + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:22: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:37: + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:16: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:54: + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:26: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:63: + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:23: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:27: + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:27: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:31: +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:46: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:47: + 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: - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:52: + 742 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:383:27: - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:41: + 383 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:20: - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:108:52: + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:22: - 108 | subroutine newTBLiteCalculator(env, mol, calc, input) - | 1 -Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:108:39: + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:17: - 108 | subroutine newTBLiteCalculator(env, mol, calc, input) + 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 dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_set_module.f90.o -c ../src/set_module.f90 +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] +[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 +../src/type/calculator.f90:179:66: + + 179 | polgrad(1, ii) = (alphar(1, 1) - alphal(1, 1)) * step2 + | ^ +Warning: ‘alphar[0]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[0]’ was declared here +../src/type/calculator.f90:180:66: + + 180 | polgrad(2, ii) = (alphar(1, 2) - alphal(1, 2)) * step2 + | ^ +Warning: ‘alphar[3]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[3]’ was declared here +../src/type/calculator.f90:181:66: + + 181 | polgrad(3, ii) = (alphar(2, 2) - alphal(2, 2)) * step2 + | ^ +Warning: ‘alphar[4]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[4]’ was declared here +../src/type/calculator.f90:182:66: + + 182 | polgrad(4, ii) = (alphar(1, 3) - alphal(1, 3)) * step2 + | ^ +Warning: ‘alphar[6]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[6]’ was declared here +../src/type/calculator.f90:183:66: + + 183 | polgrad(5, ii) = (alphar(2, 3) - alphal(2, 3)) * step2 + | ^ +Warning: ‘alphar[7]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[7]’ was declared here +../src/type/calculator.f90:184:66: + + 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 +[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_set_module.f90.o -c ../src/set_module.f90 ../src/set_module.f90:2636:19: 2636 | real(wp) :: ddum @@ -9443,158 +9650,120 @@ 437 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 -[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro.F90.o -c ../src/dipro.F90 -../src/dipro.F90:78:52: +[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 +[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_single.f90.o -c ../src/single.f90 +../src/single.f90:43:50: - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘dipro’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:45: + 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: - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘fragment’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:35: + 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: - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 + 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] +[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90 +../src/tblite/calculator.F90:311:36: + + 311 | subroutine writeInfo(self, unit, mol) + | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:30: +../src/tblite/calculator.F90:311:25: - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] -[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 -../src/ptb/calculator.F90:183:45: + 311 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:311:31: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 + 311 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:42: + + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:17: +../src/tblite/calculator.F90:246:14: - 184 | & energy, gradient, sigma, hlgap, results) - | 1 + 246 | & energy, gradient, sigma, hlgap, results) + | 1 Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:27: +../src/tblite/calculator.F90:246:24: - 184 | & energy, gradient, sigma, hlgap, results) - | 1 + 246 | & energy, gradient, sigma, hlgap, results) + | 1 Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:41: +../src/tblite/calculator.F90:246:38: - 184 | & energy, gradient, sigma, hlgap, results) - | 1 + 246 | & energy, gradient, sigma, hlgap, results) + | 1 Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:40: +../src/tblite/calculator.F90:245:37: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:57: +../src/tblite/calculator.F90:245:54: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:66: +../src/tblite/calculator.F90:245:63: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:30: +../src/tblite/calculator.F90:245:27: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:34: +../src/tblite/calculator.F90:246:31: - 184 | & energy, gradient, sigma, hlgap, results) - | 1 + 246 | & energy, gradient, sigma, hlgap, results) + | 1 Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:108:57: - - 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:122:22: - - 122 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:123:24: - - 123 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:120:47: +../src/tblite/calculator.F90:203:47: - 120 | character(len=:), allocatable :: filename + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1 -Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:121:20: +Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:203:52: - 121 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:108:41: + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:203:41: - 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1 -Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] -[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 -[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 -../src/extern/mopac.f90:361:36: - - 361 | subroutine writeInfo(self, unit, mol) - | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:361:25: - - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:270:42: - - 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: +../src/tblite/calculator.F90:108:52: - 65 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 -../src/coulomb/klopmanohno.f90:198:21: + 108 | subroutine newTBLiteCalculator(env, mol, calc, input) + | 1 +Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:108:39: - 198 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 + 108 | subroutine newTBLiteCalculator(env, mol, calc, input) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 ../src/docking/set_module.f90:331:22: 331 | real(wp) :: ddum @@ -9645,1113 +9814,394 @@ 174 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 -../src/extern/turbomole.f90:562:40: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:46: - - 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: +[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro.F90.o -c ../src/dipro.F90 +../src/dipro.F90:78:52: - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 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 -[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 -../src/iff/iff_lmo.f90:560:35: - - 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH - | 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: +Warning: Unused dummy argument ‘dipro’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:45: - 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: + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘fragment’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:35: - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 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: +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:30: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘xl2’ was declared here -[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 -../src/eeq_model.f90:1078:18: + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] +[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_vertical.f90.o -c ../src/vertical.f90 +[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 +../src/ptb/calculator.F90:183:45: - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1087:17: + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:17: - 1087 | real(wp) :: cf ! convergence factor + 184 | & energy, gradient, sigma, hlgap, results) | 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: +Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:27: - 1078 | real(wp) :: arg,tmp,dtmp + 184 | & energy, gradient, sigma, hlgap, results) | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1070:41: +Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:41: - 1070 | real(wp),allocatable :: dXvecdL(:,:,:) + 184 | & energy, gradient, sigma, hlgap, results) | 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] -[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 -../src/rdcoord2.f90:286:20: - - 286 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:281:40: - - 281 | character(len=:),allocatable :: wfile - | 1 -Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:41:18: - - 41 | integer :: j,k,ich,cs,cf,ncheck - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[283/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_vertical.f90.o -c ../src/vertical.f90 -[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dynamic.f90.o -c ../src/dynamic.f90 -../src/dynamic.f90:895:0: - - 895 | integer function irand(n) - | -Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -../src/dynamic.f90:805:3: - - 805 | 20 call ekinet(n,velo,mass,edum) - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/dynamic.f90:899:9: - - 899 | irand=n*x - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:249:10: - - 249 | cdump0=set%dump_md/set%tstep_md ! scoord - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:250:12: - - 250 | dumpstep=set%dump_md2/set%tstep_md ! xyz - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:273:8: - - 273 | nmax=tmax*1000/tstep0 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:274:24: - - 274 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:897:14: - - 897 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:862:35: - - 862 | integer, allocatable :: iseed(:) - | 1 -Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:861:14: - - 861 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:858:14: - - 858 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:835:40: - - 835 | character(len=:),allocatable :: fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:787:23: - - 787 | integer iat(n),nh,i,j - | 1 -Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:732:26: - - 732 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/dynamic.f90:180:38: - - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:32: - - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:177:47: - - 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt - | 1 -Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:177:40: - - 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt - | 1 -Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:49: - - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:178:18: - - 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:175:24: - - 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr - | 1 -Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:182:17: - - 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:202:19: - - 202 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:200:40: +Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:40: - 200 | character(len=:),allocatable :: fname + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:28: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:58: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:22: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:34: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:31: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:25: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:37: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:182:59: - - 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:42: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:175:19: - - 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:193:36: - - 193 | real(wp),allocatable :: tmpx(:,:) - | 1 -Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:42: - - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:178:37: - - 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:633:15: - - 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes - | ^ -Warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: - - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[1].stride’ was declared here -../src/dynamic.f90:633:15: - - 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes - | ^ -Warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: - - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.offset’ was declared here -../src/dynamic.f90:649:45: - - 649 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeoav.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:197:40: - - 197 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -note: ‘intgeoav.dim[0].ubound’ was declared here -../src/dynamic.f90:649:45: - - 649 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeoav.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:197:40: - - 197 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -note: ‘intgeoav.dim[1].ubound’ was declared here -../src/dynamic.f90:649:45: - - 649 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeo.dim[1].lbound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: - - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[1].lbound’ was declared here -../src/dynamic.f90:649:45: - - 649 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeo.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: - - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[0].lbound’ was declared here -[285/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 -../src/disp/dftd4.F90:2124:51: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:17: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:28: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:79: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:57: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:22: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:70: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:75: +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:57: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:63: + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:66: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:34: + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:30: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:34: + + 184 | & energy, gradient, sigma, hlgap, results) | 1 -Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:40: +Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:108:57: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:46: + 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:122:22: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:72: + 122 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:123:24: - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:53: + 123 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:120:47: - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1785:53: + 120 | character(len=:), allocatable :: filename + | 1 +Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:121:20: - 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1545:60: + 121 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:108:41: - 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:871:31: + 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] +[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 +../src/rdcoord2.f90:286:20: - 871 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:859:42: + 286 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:281:40: - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:859:46: + 281 | character(len=:),allocatable :: wfile + | 1 +Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:41:18: - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:869:26: + 41 | integer :: j,k,ich,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 +../src/iff/iff_lmo.f90:560:35: - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:869:22: + 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: - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:826:19: + 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: - 826 | real(wp) :: qmod,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:740:19: + 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: - 740 | real(wp) :: qmod,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:652:40: + 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: - 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) - | 1 -Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:665:57: + 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: - 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:595:31: + 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: - 595 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:582:38: + 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: - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:582:42: + 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: - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:593:26: + 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: - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:593:22: + 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: - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:30: + 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: - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:36: + 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: - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:278:21: + 31 | subroutine trflmo(mol, n, nl, c, cl) + | ^ +Warning: ‘trflmo’ defined but not used [-Wunused-function] +../src/iff/iff_lmo.f90:527:34: - 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) - | 1 -Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:296:27: + 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: - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:296:34: + 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH + | ^ +note: ‘yxdist’ was declared here +../src/iff/iff_lmo.f90:549:33: - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:298:19: + 549 | YL3 = YL2*COSTH - ZL1*SINTH + | ^ +Warning: ‘costh’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:506:48: - 298 | real(wp) :: qmod,oth,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:277:40: + 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH + | ^ +note: ‘costh’ was declared here +../src/iff/iff_lmo.f90:548:33: - 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:62:28: + 548 | YI3 = YI2*COSTH - ZI1*SINTH + | ^ +Warning: ‘yi2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:36: - 62 | integer :: cncount(0:18) - | 1 -Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:26: + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘yi2’ was declared here +../src/iff/iff_lmo.f90:549:33: - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:40: + 549 | YL3 = YL2*COSTH - ZL1*SINTH + | ^ +Warning: ‘yl2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:46: - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:31: + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘yl2’ was declared here +../src/iff/iff_lmo.f90:567:33: - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 -../src/extern/driver.f90:271:23: + 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: - 271 | subroutine checkExe(env,name,prog) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:36: + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘xi2’ was declared here +../src/iff/iff_lmo.f90:563:33: - 255 | subroutine writeInfo(self, unit, mol) + 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 +[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 +../src/extern/mopac.f90:361:36: + + 361 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:25: +../src/extern/mopac.f90:361:25: - 255 | subroutine writeInfo(self, unit, mol) + 361 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:75:42: +../src/extern/mopac.f90:270:42: - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 270 | 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: +../src/extern/mopac.f90:297:19: - 115 | integer :: mode_sp_run = 1 + 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/driver.f90:75:63: +../src/extern/mopac.f90:270:63: - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 270 | 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: +../src/extern/mopac.f90:202:27: - 59 | subroutine newDriverCalculator(self, env, ext) + 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] +[283/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 +../src/extern/turbomole.f90:562:40: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:207:64: +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:46: - 207 | call rdtm(env,mol%n, .true., energy, gradient, xyz_cached) - | ^ -Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/driver.f90:268:24: + 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: - 268 | end subroutine writeInfo - | ^ -note: ‘.extension’ was declared here -[287/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 -../src/xtb/dispersion.f90:80:34: + 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: - 80 | integer, allocatable :: itbl(:) - | 1 -Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] -[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 -../src/xtb/gfn2.f90:878:27: + 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: - 878 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:818:17: + 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: - 818 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:33: + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:547:25: - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:27: + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:469:32: - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:819:27: + 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: - 819 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[289/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_json.F90.o -c ../src/main/json.F90 -../src/main/json.F90:591:28: + 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: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:45: + 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: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:12: + 212 | character(len=255) atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:180:88: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:17: + 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: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:36: + 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: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:22: + 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: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:17: + 112 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:116:19: - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:28: + 116 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:113:25: - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:140:35: + 113 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:85:63: - 140 | subroutine write_json_ptb_footer(ijson) - | ^ -Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] -../src/main/json.F90:187:34: + 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: - 187 | subroutine write_json_bondorder(ijson, mol, wfn) - | ^ -Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] -../src/main/json.F90:258:41: + 504 | if(nl.lt.2)then + | ^ +Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/turbomole.f90:467:26: - 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) - | ^ -Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] -[290/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 + 467 | integer n, iunit, i, nl, j, nn + | ^ +note: ‘nl’ was declared here +[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 ../src/gfnff/gfnff_ini2.f90:2173:23: 2173 | integer i,j,no,nc,iTr @@ -11252,301 +10702,537 @@ 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^ note: ‘im’ was declared here -[291/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 -../src/xtb/gfn0.f90:792:22: +[285/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 +../src/disp/dftd4.F90:2124:51: - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:792:17: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:17: - 792 | integer :: iZp, iSh + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 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 ‘c9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:28: - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:793:27: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:79: - 793 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:767:35: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:57: - 767 | subroutine initCoulomb(self, nShell) - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 -../src/iff/iff_ini.f90:580:14: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:22: - 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: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:70: - 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: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:75: - 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: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:63: - 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: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:34: - 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: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:40: - 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: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:46: - 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: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:72: - 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: + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:53: - 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: + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1785:53: - 81 | integer, allocatable :: dum_at(:) - | 1 -Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:84:22: + 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1545:60: - 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: + 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:871:31: - 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: + 871 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:859:42: - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) | 1 -Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:51: +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:859:46: - 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: + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:869:26: - 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: + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:869:22: - 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: + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:826:19: - 105 | logical :: linear - | 1 -Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:83:31: + 826 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:740:19: - 83 | integer :: i, j, k, nfreq, np - | 1 -Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:104:24: + 740 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:652:40: - 104 | character*4 pgroup - | 1 -Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:44:25: + 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) + | 1 +Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:665:57: - 44 | & pr) - | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:42:51: + 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:595:31: - 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: + 595 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:582:38: - 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: + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:582:42: - 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: + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:593:26: - 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: + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:593:22: - 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: + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:30: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 -../src/extern/orca.f90:739:36: + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:36: - 739 | subroutine writeInfo(self, unit, mol) + 385 | real(wp) :: tmp1, tmp2 | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:668:40: +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:278:21: - 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) + | 1 +Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:296:27: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:296:34: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:298:19: + + 298 | real(wp) :: qmod,oth,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:277:40: + + 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:689:17: +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:62:28: - 689 | integer :: i,j,err - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:692:39: + 62 | integer :: cncount(0:18) + | 1 +Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:26: - 692 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:668:46: + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:40: - 668 | 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.f90:668:76: + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:31: - 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:668:52: + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 +../src/extern/driver.f90:271:23: - 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:559:42: + 271 | subroutine checkExe(env,name,prog) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:255:36: - 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:598:19: + 255 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:255:25: - 598 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:602:19: + 255 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:75:42: - 602 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:599:25: + 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: - 599 | integer :: mode_sp_run = 1 + 115 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:559:63: +../src/extern/driver.f90:75:63: - 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:463:17: +../src/extern/driver.f90:59:40: - 463 | integer :: i,j,err, err2 - | 1 + 59 | subroutine newDriverCalculator(self, env, ext) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:207:64: + + 207 | call rdtm(env,mol%n, .true., energy, gradient, xyz_cached) + | ^ +Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/driver.f90:268:24: + + 268 | end subroutine writeInfo + | ^ +note: ‘.extension’ was declared here +[287/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dynamic.f90.o -c ../src/dynamic.f90 +../src/dynamic.f90:895:0: + + 895 | integer function irand(n) + | +Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +../src/dynamic.f90:805:3: + + 805 | 20 call ekinet(n,velo,mass,edum) + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/dynamic.f90:899:9: + + 899 | irand=n*x + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:249:10: + + 249 | cdump0=set%dump_md/set%tstep_md ! scoord + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:250:12: + + 250 | dumpstep=set%dump_md2/set%tstep_md ! xyz + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:273:8: + + 273 | nmax=tmax*1000/tstep0 + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:274:24: + + 274 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:897:14: + + 897 | real x,ranf + | 1 +Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:862:35: + + 862 | integer, allocatable :: iseed(:) + | 1 +Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:861:14: + + 861 | integer i,j + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:467:39: +../src/dynamic.f90:858:14: - 467 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:317:20: + 858 | real x,ranf + | 1 +Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:835:40: - 317 | function get_mem(env,nThread) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:275:31: + 835 | character(len=:),allocatable :: fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:787:23: - 275 | integer :: i, nel, mult, etc - | 1 -Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] -[294/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 -../src/gfn_paramset.f90:60:7: + 787 | integer iat(n),nh,i,j + | 1 +Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:732:26: - 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: + 732 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/dynamic.f90:180:38: - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:34: + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:32: - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:177:47: + + 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt + | 1 +Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:177:40: + + 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt + | 1 +Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:49: + + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:178:18: + + 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:175:24: + + 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr + | 1 +Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:182:17: + + 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:202:19: + + 202 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:200:40: + + 200 | character(len=:),allocatable :: fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:28: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:58: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:22: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:34: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:50: +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:31: - 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: + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:25: - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:37: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:182:59: + + 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:42: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:34: +Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:175:19: - 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: + 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:193:36: - 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: + 193 | real(wp),allocatable :: tmpx(:,:) + | 1 +Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:42: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:34: +Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:178:37: - 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: + 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:633:15: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -[295/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 + 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes + | ^ +Warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: + + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.dim[1].stride’ was declared here +../src/dynamic.f90:633:15: + + 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes + | ^ +Warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: + + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.offset’ was declared here +../src/dynamic.f90:649:45: + + 649 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeoav.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:197:40: + + 197 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) + | ^ +note: ‘intgeoav.dim[0].ubound’ was declared here +../src/dynamic.f90:649:45: + + 649 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeoav.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:197:40: + + 197 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) + | ^ +note: ‘intgeoav.dim[1].ubound’ was declared here +../src/dynamic.f90:649:45: + + 649 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeo.dim[1].lbound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: + + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.dim[1].lbound’ was declared here +../src/dynamic.f90:649:45: + + 649 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeo.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: + + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.dim[0].lbound’ was declared here +[289/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 +../src/xtb/gfn2.f90:878:27: + + 878 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:818:17: + + 818 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:33: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:27: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:819:27: + + 819 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[290/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 ../src/model_hessian.f90:2215:4: 2215 | 777 Do kAtom = 1, nAtoms @@ -11747,6 +11433,356 @@ 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^ note: ‘kl’ was declared here +[291/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 +../src/xtb/gfn0.f90:792:22: + + 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] +[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_json.F90.o -c ../src/main/json.F90 +../src/main/json.F90:591:28: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:45: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:12: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:17: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:36: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:22: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:72:17: + + 72 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:72:28: + + 72 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:140:35: + + 140 | subroutine write_json_ptb_footer(ijson) + | ^ +Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] +../src/main/json.F90:187:34: + + 187 | subroutine write_json_bondorder(ijson, mol, wfn) + | ^ +Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] +../src/main/json.F90:258:41: + + 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) + | ^ +Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] +[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_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] +[294/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[295/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 +../src/extern/orca.f90:739:36: + + 739 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:668:40: + + 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:689:17: + + 689 | integer :: i,j,err + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:692:39: + + 692 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:668:46: + + 668 | 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.f90:668:76: + + 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:668:52: + + 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:559:42: + + 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:598:19: + + 598 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:602:19: + + 602 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:599:25: + + 599 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:559:63: + + 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:463:17: + + 463 | integer :: i,j,err, err2 + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:467:39: + + 467 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:317:20: + + 317 | 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] [296/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hessian.F90.o -c ../src/hessian.F90 ../src/hessian.F90:574:43: @@ -11993,63 +12029,7 @@ 677 | real(wp), allocatable :: xyz2(:,:) | ^ note: ‘xyz2’ declared here -[297/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[298/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scc_core.f90.o -c ../src/scc_core.f90 +[297/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scc_core.f90.o -c ../src/scc_core.f90 ../src/scc_core.f90:801:8: 801 | H4 = H @@ -12505,7 +12485,7 @@ 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] -[299/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_grad_core.f90.o -c ../src/grad_core.f90 +[298/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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/) @@ -12551,12 +12531,68 @@ 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] -[300/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 +[299/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_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] +[300/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] [301/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_stm.f.o -c ../src/stm.f ../src/stm.f:226:46: @@ -14559,1148 +14595,7 @@ 936 | pure elemental function early3d(i) result(bool) | Warning: ‘early3d’ defined but not used [-Wunused-function] -[308/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 -../src/peeq_module.f90:1516:27: - - 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:61: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:35: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:16: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1516:18: - - 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1517:14: - - 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1517:17: - - 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:53: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1522:72: - - 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz - | 1 -Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1522:28: - - 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz - | 1 -Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:38: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:41: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:35: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:44: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:18: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:57: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:29: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:20: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:47: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:50: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:32: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1475:21: - - 1475 | & thr, nao, nbf, at, xyz, trans, P, Pew, g, sigma, dHdcn, dHdq) - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:1518:47: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:57: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:48: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:21: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:18: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:21: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:37: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:44: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1518:25: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1518:34: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1518:43: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:30: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:57: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:53: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:48: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:15: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:22: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:31: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:37: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:43: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:27: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:30: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:33: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:36: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1516:16: - - 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:16: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:21: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:26: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:24: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1535:17: - - 1535 | integer :: tx,ty,tz - | 1 -Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1535:20: - - 1535 | integer :: tx,ty,tz - | 1 -Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1535:23: - - 1535 | integer :: tx,ty,tz - | 1 -Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1282:27: - - 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:61: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:35: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:16: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1282:18: - - 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1283:14: - - 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1283:17: - - 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:53: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1288:72: - - 1288 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz - | 1 -Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:38: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:41: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:35: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:44: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:18: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:57: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:29: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:20: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:47: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:50: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:32: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1240:21: - - 1240 | & thr, nao, nbf, at, xyz, lattice, P, Pew, g, sigma, dHdcn, dHdq, wsc) - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:1284:47: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:57: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:48: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:21: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:18: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:21: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:37: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:44: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1284:25: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1284:34: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1284:43: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:30: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:57: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:53: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:48: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:15: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:22: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:31: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:37: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:43: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:27: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:30: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:33: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:36: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1282:16: - - 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:16: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:21: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:26: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:24: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:47: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1086:45: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1086:19: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:14: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:17: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:20: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:38: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1084:27: - - 1084 | real(wp) ri(3),rj(3),f1,f2 - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1084:30: - - 1084 | real(wp) ri(3),rj(3),f1,f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1092:14: - - 1092 | integer kat - | 1 -Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:38: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:41: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:35: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:44: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:18: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:29: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:20: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:47: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:50: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:32: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1043:71: - - 1043 | subroutine pbc_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:1086:55: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1086:27: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:18: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:21: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:34: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:30: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:25: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:15: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1087:22: - - 1087 | real(wp) sstmp(6,6) !TESTST - | 1 -Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:36: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:42: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:27: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:30: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:33: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:36: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:16: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:21: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:26: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:31: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:24: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:47: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:894:45: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:894:19: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:14: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:17: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:20: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:38: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:892:32: - - 892 | real(wp) ri(3),rj(3),t(3),f1,f2 - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:892:35: - - 892 | real(wp) ri(3),rj(3),t(3),f1,f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:38: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:41: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:35: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:44: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:18: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:29: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:20: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:47: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:50: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:32: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:849:71: - - 849 | subroutine ccm_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:894:55: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:894:27: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:18: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:21: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:34: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:30: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:25: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:15: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:895:22: - - 895 | real(wp) sstmp(6,6) !TESTST - | 1 -Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:36: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:42: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:27: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:30: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:33: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:36: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:16: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:21: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:26: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:31: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:24: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:733:17: - - 733 | integer :: i,j,k,wsAt - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:733:19: - - 733 | integer :: i,j,k,wsAt - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:740:19: - - 740 | real(wp) :: r2,r,dr,rab - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:740:17: - - 740 | real(wp) :: r2,r,dr,rab - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:733:24: - - 733 | integer :: i,j,k,wsAt - | 1 -Warning: Unused variable ‘wsat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:664:26: - - 664 | real(wp) :: ri(3),dr(3) - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:663:17: - - 663 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:663:21: - - 663 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:662:19: - - 662 | integer :: i,j,k,lin - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:662:23: - - 662 | integer :: i,j,k,lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:664:20: - - 664 | real(wp) :: ri(3),dr(3) - | 1 -Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:674:27: - - 674 | integer :: latrep(3),tx,ty,tz,itr - | 1 -Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:674:30: - - 674 | integer :: latrep(3),tx,ty,tz,itr - | 1 -Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:674:33: - - 674 | integer :: latrep(3),tx,ty,tz,itr - | 1 -Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:43: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:198:51: - - 198 | real(wp),allocatable,dimension(:) :: aux - | 1 -Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:165:19: - - 165 | real(wp) :: den2 - | 1 -Warning: Unused variable ‘den2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:166:19: - - 166 | real(wp) :: den4 - | 1 -Warning: Unused variable ‘den4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:160:51: - - 160 | real(wp) , allocatable, dimension(:,:,:) :: dlcn - | 1 -Warning: Unused variable ‘dlcn’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:138:18: - - 138 | real(wp) :: dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:195:52: - - 195 | real(wp),allocatable,dimension(:) :: ev_s - | 1 -Warning: Unused variable ‘ev_s’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:140:16: - - 140 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:158:52: - - 158 | real(wp) , allocatable, dimension(:,:,:) :: grab0 - | 1 -Warning: Unused variable ‘grab0’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:48:57: - - 48 | (env,mol,wfn,basis,xtbData,gbsa,egap,et,prlevel,grd,ccm,acc,etot,gradient,sigma,res) - | 1 -Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:161:51: - - 161 | real(wp), dimension(2) :: hbpi - | 1 -Warning: Unused variable ‘hbpi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:162:51: - - 162 | real(wp), dimension(2) :: hbpj - | 1 -Warning: Unused variable ‘hbpj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:171:18: - - 171 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:131:16: - - 131 | integer :: il,jl - | 1 -Warning: Unused variable ‘il’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:196:52: - - 196 | integer :: info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:19: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:131:19: - - 131 | integer :: il,jl - | 1 -Warning: Unused variable ‘jl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:167:19: - - 167 | real(wp) :: ken2 - | 1 -Warning: Unused variable ‘ken2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:168:19: - - 168 | real(wp) :: ken4 - | 1 -Warning: Unused variable ‘ken4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:46: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:159:50: - - 159 | real(wp) , allocatable, dimension(:) :: lcn - | 1 -Warning: Unused variable ‘lcn’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:197:53: - - 197 | integer :: lwork - | 1 -Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:27: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:170:17: - - 170 | integer :: nh - | 1 -Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:169:18: - - 169 | integer :: nhb - | 1 -Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:157:51: - - 157 | real(wp) , allocatable, dimension(:) :: rab0 - | 1 -Warning: Unused variable ‘rab0’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:121:23: - - 121 | integer :: rep_cn(3) - | 1 -Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:194:52: - - 194 | real(wp),allocatable,dimension(:,:) :: Stmp - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:199:22: - - 199 | real(wp) :: test(1) - | 1 -Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] -[309/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 +[308/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 ../src/gfnff/gfnff_eg.f90:2023:12: 2023 | A4=Amat @@ -17261,6 +16156,1147 @@ 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb | ^ note: ‘atnb’ was declared here +[309/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 +../src/peeq_module.f90:1516:27: + + 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:61: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:35: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:16: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1516:18: + + 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1517:14: + + 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1517:17: + + 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:53: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1522:72: + + 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz + | 1 +Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1522:28: + + 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz + | 1 +Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:38: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:41: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:35: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:44: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:18: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:57: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:29: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:20: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:47: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:50: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:32: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1475:21: + + 1475 | & thr, nao, nbf, at, xyz, trans, P, Pew, g, sigma, dHdcn, dHdq) + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:1518:47: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:57: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:48: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:21: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:18: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:21: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:37: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:44: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1518:25: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1518:34: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1518:43: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:30: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:57: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:53: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:48: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:15: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:22: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:31: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:37: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:43: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:27: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:30: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:33: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:36: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1516:16: + + 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:16: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:21: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:26: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:24: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1535:17: + + 1535 | integer :: tx,ty,tz + | 1 +Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1535:20: + + 1535 | integer :: tx,ty,tz + | 1 +Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1535:23: + + 1535 | integer :: tx,ty,tz + | 1 +Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1282:27: + + 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:61: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:35: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:16: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1282:18: + + 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1283:14: + + 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1283:17: + + 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:53: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1288:72: + + 1288 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz + | 1 +Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:38: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:41: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:35: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:44: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:18: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:57: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:29: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:20: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:47: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:50: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:32: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1240:21: + + 1240 | & thr, nao, nbf, at, xyz, lattice, P, Pew, g, sigma, dHdcn, dHdq, wsc) + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:1284:47: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:57: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:48: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:21: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:18: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:21: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:37: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:44: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1284:25: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1284:34: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1284:43: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:30: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:57: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:53: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:48: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:15: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:22: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:31: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:37: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:43: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:27: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:30: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:33: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:36: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1282:16: + + 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:16: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:21: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:26: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:24: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:47: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1086:45: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1086:19: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:14: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:17: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:20: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:38: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1084:27: + + 1084 | real(wp) ri(3),rj(3),f1,f2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1084:30: + + 1084 | real(wp) ri(3),rj(3),f1,f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1092:14: + + 1092 | integer kat + | 1 +Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:38: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:41: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:35: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:44: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:18: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:29: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:20: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:47: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:50: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:32: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1043:71: + + 1043 | subroutine pbc_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:1086:55: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1086:27: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:18: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:21: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:34: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:30: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:25: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:15: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1087:22: + + 1087 | real(wp) sstmp(6,6) !TESTST + | 1 +Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:36: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:42: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:27: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:30: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:33: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:36: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:16: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:21: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:26: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:31: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:24: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:47: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:894:45: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:894:19: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:14: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:17: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:20: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:38: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:892:32: + + 892 | real(wp) ri(3),rj(3),t(3),f1,f2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:892:35: + + 892 | real(wp) ri(3),rj(3),t(3),f1,f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:38: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:41: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:35: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:44: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:18: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:29: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:20: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:47: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:50: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:32: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:849:71: + + 849 | subroutine ccm_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:894:55: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:894:27: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:18: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:21: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:34: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:30: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:25: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:15: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:895:22: + + 895 | real(wp) sstmp(6,6) !TESTST + | 1 +Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:36: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:42: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:27: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:30: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:33: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:36: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:16: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:21: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:26: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:31: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:24: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:733:17: + + 733 | integer :: i,j,k,wsAt + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:733:19: + + 733 | integer :: i,j,k,wsAt + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:740:19: + + 740 | real(wp) :: r2,r,dr,rab + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:740:17: + + 740 | real(wp) :: r2,r,dr,rab + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:733:24: + + 733 | integer :: i,j,k,wsAt + | 1 +Warning: Unused variable ‘wsat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:664:26: + + 664 | real(wp) :: ri(3),dr(3) + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:663:17: + + 663 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:663:21: + + 663 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:662:19: + + 662 | integer :: i,j,k,lin + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:662:23: + + 662 | integer :: i,j,k,lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:664:20: + + 664 | real(wp) :: ri(3),dr(3) + | 1 +Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:674:27: + + 674 | integer :: latrep(3),tx,ty,tz,itr + | 1 +Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:674:30: + + 674 | integer :: latrep(3),tx,ty,tz,itr + | 1 +Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:674:33: + + 674 | integer :: latrep(3),tx,ty,tz,itr + | 1 +Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:43: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:198:51: + + 198 | real(wp),allocatable,dimension(:) :: aux + | 1 +Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:165:19: + + 165 | real(wp) :: den2 + | 1 +Warning: Unused variable ‘den2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:166:19: + + 166 | real(wp) :: den4 + | 1 +Warning: Unused variable ‘den4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:160:51: + + 160 | real(wp) , allocatable, dimension(:,:,:) :: dlcn + | 1 +Warning: Unused variable ‘dlcn’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:138:18: + + 138 | real(wp) :: dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:195:52: + + 195 | real(wp),allocatable,dimension(:) :: ev_s + | 1 +Warning: Unused variable ‘ev_s’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:140:16: + + 140 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:158:52: + + 158 | real(wp) , allocatable, dimension(:,:,:) :: grab0 + | 1 +Warning: Unused variable ‘grab0’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:48:57: + + 48 | (env,mol,wfn,basis,xtbData,gbsa,egap,et,prlevel,grd,ccm,acc,etot,gradient,sigma,res) + | 1 +Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:161:51: + + 161 | real(wp), dimension(2) :: hbpi + | 1 +Warning: Unused variable ‘hbpi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:162:51: + + 162 | real(wp), dimension(2) :: hbpj + | 1 +Warning: Unused variable ‘hbpj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:171:18: + + 171 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:131:16: + + 131 | integer :: il,jl + | 1 +Warning: Unused variable ‘il’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:196:52: + + 196 | integer :: info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:19: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:131:19: + + 131 | integer :: il,jl + | 1 +Warning: Unused variable ‘jl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:167:19: + + 167 | real(wp) :: ken2 + | 1 +Warning: Unused variable ‘ken2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:168:19: + + 168 | real(wp) :: ken4 + | 1 +Warning: Unused variable ‘ken4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:46: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:159:50: + + 159 | real(wp) , allocatable, dimension(:) :: lcn + | 1 +Warning: Unused variable ‘lcn’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:197:53: + + 197 | integer :: lwork + | 1 +Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:27: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:170:17: + + 170 | integer :: nh + | 1 +Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:169:18: + + 169 | integer :: nhb + | 1 +Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:157:51: + + 157 | real(wp) , allocatable, dimension(:) :: rab0 + | 1 +Warning: Unused variable ‘rab0’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:121:23: + + 121 | integer :: rep_cn(3) + | 1 +Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:194:52: + + 194 | real(wp),allocatable,dimension(:,:) :: Stmp + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:199:22: + + 199 | real(wp) :: test(1) + | 1 +Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] [310/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 ../src/xtb/calculator.f90:389:47: @@ -18115,7 +18151,28 @@ 55 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[329/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getkopt.f90.o -c ../src/getkopt.f90 +[329/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[330/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getkopt.f90.o -c ../src/getkopt.f90 ../src/getkopt.f90:112:43: 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& @@ -18146,7 +18203,78 @@ 62 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[330/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_screening.f90.o -c ../src/screening.f90 +[331/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_modef.f90.o -c ../src/modef.f90 +../src/modef.f90:98:7: + + 98 | tag=365*val(1) + 30.5*val(2) + val(3) ! actual date + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/modef.f90:561:15: + + 561 | integer n3,i,nprj + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:34: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘aa1’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:46: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘aa2’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:38: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘bb1’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:50: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘bb2’ declared at (1) [-Wunused-variable] +../src/modef.f90:67:71: + + 67 | real(wp),allocatable:: coord0(:,:), displ(:), xyzmin(:,:), bmat(:,:) + | 1 +Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:42: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘cc1’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:54: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘cc2’ declared at (1) [-Wunused-variable] +../src/modef.f90:71:68: + + 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) + | 1 +Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] +../src/modef.f90:59:19: + + 59 | integer :: icall,maxiter + | 1 +Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] +../src/modef.f90:74:36: + + 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 + | 1 +Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] +../src/modef.f90:74:51: + + 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/modef.f90:80:31: + + 80 | logical :: ex,fail,vecupdate,scfonly,ldum,intermol + | 1 +Warning: Unused variable ‘vecupdate’ declared at (1) [-Wunused-variable] +[332/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_screening.f90.o -c ../src/screening.f90 ../src/screening.f90:222:2: 222 | 99 write(*,*) @@ -18257,98 +18385,6 @@ 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -[331/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[332/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_modef.f90.o -c ../src/modef.f90 -../src/modef.f90:98:7: - - 98 | tag=365*val(1) + 30.5*val(2) + val(3) ! actual date - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/modef.f90:561:15: - - 561 | integer n3,i,nprj - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:34: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘aa1’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:46: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘aa2’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:38: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘bb1’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:50: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘bb2’ declared at (1) [-Wunused-variable] -../src/modef.f90:67:71: - - 67 | real(wp),allocatable:: coord0(:,:), displ(:), xyzmin(:,:), bmat(:,:) - | 1 -Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:42: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘cc1’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:54: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘cc2’ declared at (1) [-Wunused-variable] -../src/modef.f90:71:68: - - 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) - | 1 -Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] -../src/modef.f90:59:19: - - 59 | integer :: icall,maxiter - | 1 -Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] -../src/modef.f90:74:36: - - 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 - | 1 -Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] -../src/modef.f90:74:51: - - 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/modef.f90:80:31: - - 80 | logical :: ex,fail,vecupdate,scfonly,ldum,intermol - | 1 -Warning: Unused variable ‘vecupdate’ declared at (1) [-Wunused-variable] [333/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_bias_path.f90.o -c ../src/bias_path.f90 ../src/bias_path.f90:862:31: @@ -19061,9 +19097,9 @@ note: ‘xyz_pocket.dim[2].stride’ was declared here [335/347] rm -f libxtb.a && gcc-ar csrD libxtb.a libxtb.so.6.7.0.p/src_api_calculator.f90.o libxtb.so.6.7.0.p/src_api_environment.f90.o libxtb.so.6.7.0.p/src_api_molecule.f90.o libxtb.so.6.7.0.p/src_api_interface.f90.o libxtb.so.6.7.0.p/src_api_results.f90.o libxtb.so.6.7.0.p/src_api_utils.f90.o libxtb.so.6.7.0.p/src_api_version.f90.o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o libxtb.so.6.7.0.p/src_dipro_version.f90.o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o libxtb.so.6.7.0.p/src_dipro_output.f90.o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.0.p/src_disp_dftd3.f.o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.0.p/src_disp_encharges.f90.o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o libxtb.so.6.7.0.p/src_docking_search_nci.f90.o libxtb.so.6.7.0.p/src_docking_param.f90.o libxtb.so.6.7.0.p/src_docking_set_module.f90.o libxtb.so.6.7.0.p/src_extern_driver.f90.o libxtb.so.6.7.0.p/src_extern_mopac.f90.o libxtb.so.6.7.0.p/src_extern_orca.f90.o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o libxtb.so.6.7.0.p/src_freq_io.f90.o libxtb.so.6.7.0.p/src_freq_project.f90.o libxtb.so.6.7.0.p/src_freq_utils.f90.o libxtb.so.6.7.0.p/src_gfnff_calculator.f90.o libxtb.so.6.7.0.p/src_gfnff_data.f90.o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.0.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.0.p/src_gfnff_math.f.o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o 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libxtb.so.6.7.0.p/src_splitparam.f90.o libxtb.so.6.7.0.p/src_stm.f.o libxtb.so.6.7.0.p/src_surfac.f.o libxtb.so.6.7.0.p/src_thermo.f90.o libxtb.so.6.7.0.p/src_timing.f90.o libxtb.so.6.7.0.p/src_topology.f90.o libxtb.so.6.7.0.p/src_vertical.f90.o libxtb.so.6.7.0.p/src_wrbas.f90.o libxtb.so.6.7.0.p/src_wrgbw.f90.o libxtb.so.6.7.0.p/src_wrmodef.f90.o libxtb.so.6.7.0.p/src_wrmo.f90.o libxtb.so.6.7.0.p/src_xhelp.f90.o libxtb.so.6.7.0.p/src_zmatpr.f90.o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o [336/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90 -[337/347] gfortran -o libxtb.so.6.7.0 libxtb.so.6.7.0.p/src_api_calculator.f90.o libxtb.so.6.7.0.p/src_api_environment.f90.o libxtb.so.6.7.0.p/src_api_molecule.f90.o libxtb.so.6.7.0.p/src_api_interface.f90.o libxtb.so.6.7.0.p/src_api_results.f90.o libxtb.so.6.7.0.p/src_api_utils.f90.o libxtb.so.6.7.0.p/src_api_version.f90.o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o libxtb.so.6.7.0.p/src_dipro_version.f90.o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o libxtb.so.6.7.0.p/src_dipro_output.f90.o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.0.p/src_disp_dftd3.f.o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.0.p/src_disp_encharges.f90.o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o libxtb.so.6.7.0.p/src_docking_search_nci.f90.o libxtb.so.6.7.0.p/src_docking_param.f90.o libxtb.so.6.7.0.p/src_docking_set_module.f90.o libxtb.so.6.7.0.p/src_extern_driver.f90.o libxtb.so.6.7.0.p/src_extern_mopac.f90.o libxtb.so.6.7.0.p/src_extern_orca.f90.o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o libxtb.so.6.7.0.p/src_freq_io.f90.o libxtb.so.6.7.0.p/src_freq_project.f90.o libxtb.so.6.7.0.p/src_freq_utils.f90.o libxtb.so.6.7.0.p/src_gfnff_calculator.f90.o libxtb.so.6.7.0.p/src_gfnff_data.f90.o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.0.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.0.p/src_gfnff_math.f.o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.0.p/src_io_reader.f90.o libxtb.so.6.7.0.p/src_io_writer.f90.o libxtb.so.6.7.0.p/src_iff_calculator.f90.o libxtb.so.6.7.0.p/src_iff_data.f90.o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.0.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.0.p/src_main_defaults.f90.o libxtb.so.6.7.0.p/src_main_geometry.f90.o libxtb.so.6.7.0.p/src_main_json.F90.o libxtb.so.6.7.0.p/src_main_property.F90.o libxtb.so.6.7.0.p/src_main_setup.f90.o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o libxtb.so.6.7.0.p/src_mctc_convert.f90.o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o libxtb.so.6.7.0.p/src_mctc_io.f90.o libxtb.so.6.7.0.p/src_mctc_math.f90.o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o libxtb.so.6.7.0.p/src_mctc_resize.f90.o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o libxtb.so.6.7.0.p/src_mctc_search.f90.o libxtb.so.6.7.0.p/src_mctc_sort.f90.o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o libxtb.so.6.7.0.p/src_mctc_systools.F90.o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o libxtb.so.6.7.0.p/src_mctc_version.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o libxtb.so.6.7.0.p/src_mctc_blas.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.0.p/src_mctc_error.f90.o libxtb.so.6.7.0.p/src_mctc_signal.c.o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o libxtb.so.6.7.0.p/src_param_paulingen.f90.o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o libxtb.so.6.7.0.p/src_ptb_param.F90.o libxtb.so.6.7.0.p/src_ptb_data.f90.o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.0.p/src_ptb_guess.F90.o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o libxtb.so.6.7.0.p/src_ptb_property.F90.o libxtb.so.6.7.0.p/src_ptb_response.F90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.0.p/src_solv_born.f90.o libxtb.so.6.7.0.p/src_solv_cm5.f90.o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o libxtb.so.6.7.0.p/src_solv_cpx.F90.o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o libxtb.so.6.7.0.p/src_solv_input.F90.o libxtb.so.6.7.0.p/src_solv_kernel.f90.o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o libxtb.so.6.7.0.p/src_solv_model.f90.o libxtb.so.6.7.0.p/src_solv_sasa.f90.o libxtb.so.6.7.0.p/src_solv_state.f90.o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o libxtb.so.6.7.0.p/src_tblite_restart.F90.o libxtb.so.6.7.0.p/src_type_anc.f90.o libxtb.so.6.7.0.p/src_type_atomlist.f90.o libxtb.so.6.7.0.p/src_type_basisset.f90.o libxtb.so.6.7.0.p/src_type_buffer.f90.o libxtb.so.6.7.0.p/src_type_calculator.f90.o libxtb.so.6.7.0.p/src_type_coulomb.f90.o libxtb.so.6.7.0.p/src_type_data.f90.o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o libxtb.so.6.7.0.p/src_type_environment.f90.o libxtb.so.6.7.0.p/src_type_fragments.f90.o libxtb.so.6.7.0.p/src_type_identitymap.f90.o libxtb.so.6.7.0.p/src_type_iohandler.f90.o libxtb.so.6.7.0.p/src_type_molecule.f90.o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o libxtb.so.6.7.0.p/src_type_options.f90.o libxtb.so.6.7.0.p/src_type_param.f90.o libxtb.so.6.7.0.p/src_type_pcem.f90.o libxtb.so.6.7.0.p/src_type_reader.F90.o libxtb.so.6.7.0.p/src_type_restart.F90.o libxtb.so.6.7.0.p/src_type_setvar.f90.o libxtb.so.6.7.0.p/src_type_solvation.f90.o libxtb.so.6.7.0.p/src_type_timer.f90.o libxtb.so.6.7.0.p/src_type_topology.f90.o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.0.p/src_type_wsc.f90.o libxtb.so.6.7.0.p/src_type_vendordata.f90.o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o libxtb.so.6.7.0.p/src_xtb_calculator.f90.o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o libxtb.so.6.7.0.p/src_xtb_data.f90.o libxtb.so.6.7.0.p/src_xtb_dispersion.f90.o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.0.p/src_aespot.f90.o libxtb.so.6.7.0.p/src_anharmlib.f90.o libxtb.so.6.7.0.p/src_aoparam.f90.o libxtb.so.6.7.0.p/src_approxrab.f90.o libxtb.so.6.7.0.p/src_axis_trafo.f90.o libxtb.so.6.7.0.p/src_basic_geo.f90.o libxtb.so.6.7.0.p/src_bfgs.f90.o libxtb.so.6.7.0.p/src_bias_path.f90.o libxtb.so.6.7.0.p/src_blowsy.f90.o libxtb.so.6.7.0.p/src_broyden.f90.o libxtb.so.6.7.0.p/src_charge_model.f90.o libxtb.so.6.7.0.p/src_coffee.f90.o libxtb.so.6.7.0.p/src_constrain_param.f90.o libxtb.so.6.7.0.p/src_constrain_pot.f90.o libxtb.so.6.7.0.p/src_constr.f90.o libxtb.so.6.7.0.p/src_cqpath.f90.o libxtb.so.6.7.0.p/src_cube.f90.o libxtb.so.6.7.0.p/src_david2.f90.o libxtb.so.6.7.0.p/src_david.f.o libxtb.so.6.7.0.p/src_define.f90.o libxtb.so.6.7.0.p/src_detrotra.f90.o libxtb.so.6.7.0.p/src_dipole.f90.o libxtb.so.6.7.0.p/src_dipro.F90.o libxtb.so.6.7.0.p/src_drsp.f.o libxtb.so.6.7.0.p/src_dtrafo.f90.o libxtb.so.6.7.0.p/src_dynamic.f90.o libxtb.so.6.7.0.p/src_eeq_model.f90.o libxtb.so.6.7.0.p/src_elem.f90.o libxtb.so.6.7.0.p/src_embedding.f90.o libxtb.so.6.7.0.p/src_enso_printout.f90.o libxtb.so.6.7.0.p/src_eqrot.f90.o libxtb.so.6.7.0.p/src_esp.f.o libxtb.so.6.7.0.p/src_expire.f90.o libxtb.so.6.7.0.p/src_features.F90.o libxtb.so.6.7.0.p/src_filetools.F90.o libxtb.so.6.7.0.p/src_fixparam.f90.o libxtb.so.6.7.0.p/src_foden.f90.o libxtb.so.6.7.0.p/src_fragment.f90.o libxtb.so.6.7.0.p/src_generate_wsc.f90.o libxtb.so.6.7.0.p/src_geoopt_driver.f90.o libxtb.so.6.7.0.p/src_geosum.f90.o libxtb.so.6.7.0.p/src_getkopt.f90.o libxtb.so.6.7.0.p/src_getname.f90.o libxtb.so.6.7.0.p/src_getsymnum.f90.o libxtb.so.6.7.0.p/src_gfn0param.f90.o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o libxtb.so.6.7.0.p/src_grad_core.f90.o libxtb.so.6.7.0.p/src_header.f90.o libxtb.so.6.7.0.p/src_hessian.F90.o libxtb.so.6.7.0.p/src_hlex.f90.o libxtb.so.6.7.0.p/src_ifind.f90.o libxtb.so.6.7.0.p/src_iniq.f90.o libxtb.so.6.7.0.p/src_intgrad.f90.o libxtb.so.6.7.0.p/src_intmodes.f90.o libxtb.so.6.7.0.p/src_intpack.f90.o libxtb.so.6.7.0.p/src_lidep.f90.o libxtb.so.6.7.0.p/src_lindh.f90.o libxtb.so.6.7.0.p/src_lin.f90.o libxtb.so.6.7.0.p/src_lin_mod.f90.o libxtb.so.6.7.0.p/src_local.f90.o libxtb.so.6.7.0.p/src_locmode.f90.o libxtb.so.6.7.0.p/src_lopt.f90.o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o libxtb.so.6.7.0.p/src_makel.f90.o libxtb.so.6.7.0.p/src_matinv.f90.o libxtb.so.6.7.0.p/src_mdoptim.f90.o libxtb.so.6.7.0.p/src_metadynamic.f90.o libxtb.so.6.7.0.p/src_modef.f90.o libxtb.so.6.7.0.p/src_model_hessian.f90.o libxtb.so.6.7.0.p/src_neighbor.f90.o libxtb.so.6.7.0.p/src_onetri.f90.o libxtb.so.6.7.0.p/src_oniom.f90.o libxtb.so.6.7.0.p/src_optimizer.f90.o libxtb.so.6.7.0.p/src_pbc.f90.o libxtb.so.6.7.0.p/src_pbc_tools.f90.o libxtb.so.6.7.0.p/src_peeq_module.f90.o libxtb.so.6.7.0.p/src_pocketscan.f90.o libxtb.so.6.7.0.p/src_pqn.f90.o libxtb.so.6.7.0.p/src_printmold.f90.o libxtb.so.6.7.0.p/src_printout.f90.o libxtb.so.6.7.0.p/src_prmat.f90.o libxtb.so.6.7.0.p/src_pseudodiag.f90.o libxtb.so.6.7.0.p/src_qpot.f90.o libxtb.so.6.7.0.p/src_qsort.f90.o libxtb.so.6.7.0.p/src_rdcoord2.f90.o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o libxtb.so.6.7.0.p/src_readin.f90.o libxtb.so.6.7.0.p/src_readl2.f90.o libxtb.so.6.7.0.p/src_readl.f90.o libxtb.so.6.7.0.p/src_relaxation_engine.f90.o libxtb.so.6.7.0.p/src_restart.f90.o libxtb.so.6.7.0.p/src_rmrottr.f90.o libxtb.so.6.7.0.p/src_rmsd.f90.o libxtb.so.6.7.0.p/src_scan_driver.f90.o libxtb.so.6.7.0.p/src_scanparam.f90.o libxtb.so.6.7.0.p/src_scc_core.f90.o libxtb.so.6.7.0.p/src_scf_module.F90.o libxtb.so.6.7.0.p/src_screening.f90.o libxtb.so.6.7.0.p/src_set_module.f90.o libxtb.so.6.7.0.p/src_setparam.f90.o libxtb.so.6.7.0.p/src_shake_module.f90.o libxtb.so.6.7.0.p/src_shiftlp.f90.o libxtb.so.6.7.0.p/src_single.f90.o libxtb.so.6.7.0.p/src_slater.f90.o libxtb.so.6.7.0.p/src_sphereparam.f90.o libxtb.so.6.7.0.p/src_spline2.f90.o libxtb.so.6.7.0.p/src_spline3.f90.o libxtb.so.6.7.0.p/src_splitparam.f90.o libxtb.so.6.7.0.p/src_stm.f.o libxtb.so.6.7.0.p/src_surfac.f.o libxtb.so.6.7.0.p/src_thermo.f90.o libxtb.so.6.7.0.p/src_timing.f90.o libxtb.so.6.7.0.p/src_topology.f90.o libxtb.so.6.7.0.p/src_vertical.f90.o libxtb.so.6.7.0.p/src_wrbas.f90.o libxtb.so.6.7.0.p/src_wrgbw.f90.o libxtb.so.6.7.0.p/src_wrmodef.f90.o libxtb.so.6.7.0.p/src_wrmo.f90.o libxtb.so.6.7.0.p/src_xhelp.f90.o libxtb.so.6.7.0.p/src_zmatpr.f90.o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/aarch64-linux-gnu/13 -L/usr/lib/gcc/aarch64-linux-gnu/13/../../../aarch64-linux-gnu -L/usr/lib/aarch64-linux-gnu -L/usr/lib/gcc/aarch64-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/aarch64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/aarch64-linux-gnu/13/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -Wl,-rpath,/usr/lib/aarch64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/aarch64-linux-gnu/openblas-pthread -Wl,--start-group /usr/lib/aarch64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/aarch64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/aarch64-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group -[338/347] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/aarch64-linux-gnu/13 -L/usr/lib/gcc/aarch64-linux-gnu/13/../../../aarch64-linux-gnu -L/usr/lib/aarch64-linux-gnu -L/usr/lib/gcc/aarch64-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/aarch64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/aarch64-linux-gnu/13/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/aarch64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/aarch64-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/aarch64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/aarch64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/aarch64-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group -[339/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 +[337/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 +[338/347] gfortran -o libxtb.so.6.7.0 libxtb.so.6.7.0.p/src_api_calculator.f90.o libxtb.so.6.7.0.p/src_api_environment.f90.o libxtb.so.6.7.0.p/src_api_molecule.f90.o libxtb.so.6.7.0.p/src_api_interface.f90.o libxtb.so.6.7.0.p/src_api_results.f90.o libxtb.so.6.7.0.p/src_api_utils.f90.o libxtb.so.6.7.0.p/src_api_version.f90.o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o libxtb.so.6.7.0.p/src_dipro_version.f90.o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o libxtb.so.6.7.0.p/src_dipro_output.f90.o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.0.p/src_disp_dftd3.f.o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.0.p/src_disp_encharges.f90.o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o libxtb.so.6.7.0.p/src_docking_search_nci.f90.o libxtb.so.6.7.0.p/src_docking_param.f90.o libxtb.so.6.7.0.p/src_docking_set_module.f90.o libxtb.so.6.7.0.p/src_extern_driver.f90.o libxtb.so.6.7.0.p/src_extern_mopac.f90.o libxtb.so.6.7.0.p/src_extern_orca.f90.o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o libxtb.so.6.7.0.p/src_freq_io.f90.o libxtb.so.6.7.0.p/src_freq_project.f90.o libxtb.so.6.7.0.p/src_freq_utils.f90.o libxtb.so.6.7.0.p/src_gfnff_calculator.f90.o libxtb.so.6.7.0.p/src_gfnff_data.f90.o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.0.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.0.p/src_gfnff_math.f.o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.0.p/src_io_reader.f90.o libxtb.so.6.7.0.p/src_io_writer.f90.o libxtb.so.6.7.0.p/src_iff_calculator.f90.o libxtb.so.6.7.0.p/src_iff_data.f90.o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.0.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.0.p/src_main_defaults.f90.o libxtb.so.6.7.0.p/src_main_geometry.f90.o libxtb.so.6.7.0.p/src_main_json.F90.o libxtb.so.6.7.0.p/src_main_property.F90.o libxtb.so.6.7.0.p/src_main_setup.f90.o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o libxtb.so.6.7.0.p/src_mctc_convert.f90.o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o libxtb.so.6.7.0.p/src_mctc_io.f90.o libxtb.so.6.7.0.p/src_mctc_math.f90.o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o libxtb.so.6.7.0.p/src_mctc_resize.f90.o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o 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libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.0.p/src_mctc_error.f90.o libxtb.so.6.7.0.p/src_mctc_signal.c.o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o libxtb.so.6.7.0.p/src_param_paulingen.f90.o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o libxtb.so.6.7.0.p/src_ptb_param.F90.o libxtb.so.6.7.0.p/src_ptb_data.f90.o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.0.p/src_ptb_guess.F90.o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o 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libxtb.so.6.7.0.p/src_embedding.f90.o libxtb.so.6.7.0.p/src_enso_printout.f90.o libxtb.so.6.7.0.p/src_eqrot.f90.o libxtb.so.6.7.0.p/src_esp.f.o libxtb.so.6.7.0.p/src_expire.f90.o libxtb.so.6.7.0.p/src_features.F90.o libxtb.so.6.7.0.p/src_filetools.F90.o libxtb.so.6.7.0.p/src_fixparam.f90.o libxtb.so.6.7.0.p/src_foden.f90.o libxtb.so.6.7.0.p/src_fragment.f90.o libxtb.so.6.7.0.p/src_generate_wsc.f90.o libxtb.so.6.7.0.p/src_geoopt_driver.f90.o libxtb.so.6.7.0.p/src_geosum.f90.o libxtb.so.6.7.0.p/src_getkopt.f90.o libxtb.so.6.7.0.p/src_getname.f90.o libxtb.so.6.7.0.p/src_getsymnum.f90.o libxtb.so.6.7.0.p/src_gfn0param.f90.o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o libxtb.so.6.7.0.p/src_grad_core.f90.o libxtb.so.6.7.0.p/src_header.f90.o libxtb.so.6.7.0.p/src_hessian.F90.o libxtb.so.6.7.0.p/src_hlex.f90.o libxtb.so.6.7.0.p/src_ifind.f90.o libxtb.so.6.7.0.p/src_iniq.f90.o libxtb.so.6.7.0.p/src_intgrad.f90.o libxtb.so.6.7.0.p/src_intmodes.f90.o 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libxtb.so.6.7.0.p/src_pseudodiag.f90.o libxtb.so.6.7.0.p/src_qpot.f90.o libxtb.so.6.7.0.p/src_qsort.f90.o libxtb.so.6.7.0.p/src_rdcoord2.f90.o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o libxtb.so.6.7.0.p/src_readin.f90.o libxtb.so.6.7.0.p/src_readl2.f90.o libxtb.so.6.7.0.p/src_readl.f90.o libxtb.so.6.7.0.p/src_relaxation_engine.f90.o libxtb.so.6.7.0.p/src_restart.f90.o libxtb.so.6.7.0.p/src_rmrottr.f90.o libxtb.so.6.7.0.p/src_rmsd.f90.o libxtb.so.6.7.0.p/src_scan_driver.f90.o libxtb.so.6.7.0.p/src_scanparam.f90.o libxtb.so.6.7.0.p/src_scc_core.f90.o libxtb.so.6.7.0.p/src_scf_module.F90.o libxtb.so.6.7.0.p/src_screening.f90.o libxtb.so.6.7.0.p/src_set_module.f90.o libxtb.so.6.7.0.p/src_setparam.f90.o libxtb.so.6.7.0.p/src_shake_module.f90.o libxtb.so.6.7.0.p/src_shiftlp.f90.o libxtb.so.6.7.0.p/src_single.f90.o libxtb.so.6.7.0.p/src_slater.f90.o libxtb.so.6.7.0.p/src_sphereparam.f90.o libxtb.so.6.7.0.p/src_spline2.f90.o libxtb.so.6.7.0.p/src_spline3.f90.o libxtb.so.6.7.0.p/src_splitparam.f90.o libxtb.so.6.7.0.p/src_stm.f.o libxtb.so.6.7.0.p/src_surfac.f.o libxtb.so.6.7.0.p/src_thermo.f90.o libxtb.so.6.7.0.p/src_timing.f90.o libxtb.so.6.7.0.p/src_topology.f90.o libxtb.so.6.7.0.p/src_vertical.f90.o libxtb.so.6.7.0.p/src_wrbas.f90.o libxtb.so.6.7.0.p/src_wrgbw.f90.o libxtb.so.6.7.0.p/src_wrmodef.f90.o libxtb.so.6.7.0.p/src_wrmo.f90.o libxtb.so.6.7.0.p/src_xhelp.f90.o libxtb.so.6.7.0.p/src_zmatpr.f90.o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/aarch64-linux-gnu/13 -L/usr/lib/gcc/aarch64-linux-gnu/13/../../../aarch64-linux-gnu -L/usr/lib/aarch64-linux-gnu -L/usr/lib/gcc/aarch64-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/aarch64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/aarch64-linux-gnu/13/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -Wl,-rpath,/usr/lib/aarch64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/aarch64-linux-gnu/openblas-pthread -Wl,--start-group /usr/lib/aarch64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/aarch64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/aarch64-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group +[339/347] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/aarch64-linux-gnu/13 -L/usr/lib/gcc/aarch64-linux-gnu/13/../../../aarch64-linux-gnu -L/usr/lib/aarch64-linux-gnu -L/usr/lib/gcc/aarch64-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/aarch64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/aarch64-linux-gnu/13/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/aarch64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/aarch64-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/aarch64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/aarch64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/aarch64-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group [340/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_info.f90.o -c ../src/prog/info.f90 [341/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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: @@ -19365,7 +19401,7 @@ cd obj-aarch64-linux-gnu && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 MESON_TESTTHREADS=12 meson test ninja: Entering directory `/build/reproducible-path/xtb-6.7.0/obj-aarch64-linux-gnu' ninja: no work to do. -1/1 C API OK 0.28s +1/1 C API OK 1.66s Ok: 1 Expected Fail: 0 @@ -19417,11 +19453,11 @@ 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 'libxtb-dev' in '../libxtb-dev_6.7.0-1_arm64.deb'. -dpkg-deb: building package 'libxtb6' in '../libxtb6_6.7.0-1_arm64.deb'. -dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.0-1_arm64.deb'. dpkg-deb: building package 'xtb' in '../xtb_6.7.0-1_arm64.deb'. dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.7.0-1_arm64.deb'. +dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.7.0-1_arm64.deb'. +dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.0-1_arm64.deb'. +dpkg-deb: building package 'libxtb6' in '../libxtb6_6.7.0-1_arm64.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.7.0-1_arm64.buildinfo dpkg-genchanges --build=binary -O../xtb_6.7.0-1_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -19429,12 +19465,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/1039023/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1039023/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/3061300 and its subdirectories -I: Current time: Fri Jun 20 08:38:54 -12 2025 -I: pbuilder-time-stamp: 1750451934 +I: removing directory /srv/workspace/pbuilder/1039023 and its subdirectories +I: Current time: Sat Jun 21 10:42:37 +14 2025 +I: pbuilder-time-stamp: 1750452157