Diff of the two buildlogs: -- --- b1/build.log 2025-03-31 10:47:42.749924418 +0000 +++ b2/build.log 2025-03-31 10:52:19.349431306 +0000 @@ -1,7 +1,6 @@ -W: cgroups are not available on the host, not using them. I: pbuilder: network access will be disabled during build -I: Current time: Sun Mar 30 22:45:35 -12 2025 -I: pbuilder-time-stamp: 1743417935 +I: Current time: Mon May 4 07:10:46 +14 2026 +I: pbuilder-time-stamp: 1777828246 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -28,51 +27,84 @@ dpkg-source: info: applying drop_multicharge_dftd4_deps.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3726791/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/3405806/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 May 3 17:10 /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/3405806/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/3405806/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]="37" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - 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='3726791' - PS1='# ' - PS2='> ' + INVOCATION_ID=c711049be42d43b5928c75b7c392638d + 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=3405806 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.jbEMsNNb/pbuilderrc_DBkt --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.jbEMsNNb/b1 --logfile b1/build.log xtb_6.7.1-2.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/sbin/chroot' - 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.jbEMsNNb/pbuilderrc_TnE7 --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.jbEMsNNb/b2 --logfile b2/build.log xtb_6.7.1-2.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink04-arm64 6.1.0-32-cloud-arm64 #1 SMP Debian 6.1.129-1 (2025-03-06) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-32-cloud-arm64 #1 SMP Debian 6.1.129-1 (2025-03-06) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Mar 4 11:20 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3726791/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Mar 4 2025 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/3405806/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -209,7 +241,7 @@ Get: 81 http://deb.debian.org/debian unstable/main arm64 meson all 1.7.0-1 [639 kB] Get: 82 http://deb.debian.org/debian unstable/main arm64 pkgconf-bin arm64 1.8.1-4 [29.6 kB] Get: 83 http://deb.debian.org/debian unstable/main arm64 pkgconf arm64 1.8.1-4 [26.1 kB] -Fetched 40.3 MB in 0s (166 MB/s) +Fetched 40.3 MB in 0s (98.2 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.13-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 ... 19918 files and directories currently installed.) @@ -488,8 +520,8 @@ Setting up tzdata (2025b-1) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Mar 31 10:45:59 UTC 2025. -Universal Time is now: Mon Mar 31 10:45:59 UTC 2025. +Local time is now: Sun May 3 17:11:36 UTC 2026. +Universal Time is now: Sun May 3 17:11:36 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -579,7 +611,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/xtb-6.7.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../xtb_6.7.1-2_source.changes +I: user script /srv/workspace/pbuilder/3405806/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/3405806/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/xtb-6.7.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../xtb_6.7.1-2_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.7.1-2 dpkg-buildpackage: info: source distribution unstable @@ -673,17 +709,18 @@ [2/348] cc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c [3/348] /usr/bin/meson --internal depscan xtb.p/depscan.dd xtb.p/xtb.dat [4/348] /usr/bin/meson --internal depscan libxtb.so.6.7.1.p/depscan.dd libxtb.so.6.7.1.p/xtb.dat -[5/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 -[6/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_version.f90.o -c ../src/api/version.f90 +[5/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_version.f90.o -c ../src/api/version.f90 +[6/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 [7/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 -[8/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 -[9/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 -[10/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 -[11/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 +[8/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 +[9/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 +[10/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 +[11/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 [12/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 -[13/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 -[14/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 -[15/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f +[13/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 +[14/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 +[15/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 +[16/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f ../src/gfnff/math.f:61:14: 61 | , rab,rbc,thab,thbc,valijk, @@ -714,11 +751,17 @@ 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[16/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 -[17/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 -[18/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 -[19/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 -[20/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f +[17/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 +../src/dipro/fragment.f90:38:19: + + 38 | real(wp) :: xsum + | 1 +Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] +[18/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 +[19/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 +[20/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 +[21/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 +[22/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f ../src/gfnff/gfnff_rab.f:32:24: 32 | integer m,i,j,k,ii,jj,ati,atj,ir,jr @@ -744,36 +787,29 @@ 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[21/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 -[22/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 -../src/dipro/fragment.f90:38:19: - - 38 | real(wp) :: xsum - | 1 -Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -[23/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 -[24/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 -[25/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 -[26/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 +[23/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 +[24/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 +[25/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 +[26/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 [27/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 -[28/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 -[29/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 -[30/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 -[31/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 -[32/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 -[33/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 -[34/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 +[28/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 +[29/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 +[30/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 +[31/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 +[32/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 +[33/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 +[34/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 [35/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 -[36/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 -[37/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 -[38/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 -[39/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 +[36/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 ../src/mctc/resize.f90:121:27: 121 | integer :: length, order, currentLength | 1 Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] -[40/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 +[37/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 +[38/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 +[39/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 +[40/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 [41/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 ../src/mctc/mctc_timings.f90:138:28: @@ -801,61 +837,36 @@ | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] [42/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_vdzp.F90.o -c ../src/ptb/vdzp.F90 -[43/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 -[44/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 +[43/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 +[44/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 [45/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 [46/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 -[47/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 +[47/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 +[48/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 ../src/mctc/mctc_filetools.f90:140:38: 140 | character(len=:),allocatable :: tmp | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[48/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 [49/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 -[50/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 -[51/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 -[52/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 +[50/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 +[51/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 +[52/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 +[53/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 +[54/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 +[55/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 +[56/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 +[57/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 +[58/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 +[59/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 ../src/solv/cm5.f90:34:25: 34 | real(wp) :: dist,bkk,bkkd,bkkda | 1 Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] -[53/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 -[54/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 -[55/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 -[56/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 -[57/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 -[58/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 -[59/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 -../src/mctc/mctc_strings.f90:282:13: - - 282 | if(abs(rnum)>huge(inum)) then - | 1 -Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] -../src/mctc/mctc_strings.f90:263:5: - - 263 | rnum=rnumd - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] [60/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 [61/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 -[62/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 -[63/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_state.f90.o -c ../src/solv/state.f90 -[64/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 -[65/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 -[66/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 -../src/mctc/blas/wrap3.f90:77:41: - - 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) - | 1 -Warning: Unused dummy argument ‘cmat’ at (1) [-Wunused-dummy-argument] -../src/mctc/blas/wrap3.f90:61:31: - - 61 | character(len=1) :: tra, trb - | 1 -Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] -[67/348] cc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c +[62/348] cc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c ../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’: ../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation] 554 | if( cycle >= MaxOptCycles ) @@ -878,12 +889,44 @@ ../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] 1691 | int j ; | ^ -[68/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 -[69/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 -[70/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 -[71/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 +[63/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_state.f90.o -c ../src/solv/state.f90 +[64/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 +../src/mctc/mctc_strings.f90:282:13: + + 282 | if(abs(rnum)>huge(inum)) then + | 1 +Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] +../src/mctc/mctc_strings.f90:263:5: + + 263 | rnum=rnumd + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[65/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 +[66/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 +../src/solv/sasa.f90:156:21: + + 156 | real(wp) :: uj,uj3,ah3uj2 + | 1 +Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] +../src/solv/sasa.f90:76:22: + + 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/solv/sasa.f90:76:40: + + 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno + | 1 +Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] +[67/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 +[68/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 +[69/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 +[70/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 +[71/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 [72/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 -[73/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 +[73/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 +[74/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_param.f90.o -c ../src/type/param.f90 +[75/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 ../src/type/atomlist.f90:348:42: 348 | character(len=:), allocatable :: buffer @@ -954,32 +997,60 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[74/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 +[76/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 +[77/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 +[78/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_options.f90.o -c ../src/type/options.f90 +[79/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 +[80/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_topology.f90.o -c ../src/type/topology.f90 +../src/type/topology.f90:122:31: + + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] +../src/type/topology.f90:122:17: + + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] +[81/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 ../src/gfnff/topology.f90:155:0: 155 | function any(self) result(tf) Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -[75/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_param.f90.o -c ../src/type/param.f90 -[76/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 -../src/solv/sasa.f90:156:21: +[82/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 +[83/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 +[84/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 +../src/mctc/blas/wrap3.f90:77:41: - 156 | real(wp) :: uj,uj3,ah3uj2 - | 1 -Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] -../src/solv/sasa.f90:76:22: + 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) + | 1 +Warning: Unused dummy argument ‘cmat’ at (1) [-Wunused-dummy-argument] +../src/mctc/blas/wrap3.f90:61:31: - 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/solv/sasa.f90:76:40: + 61 | character(len=1) :: tra, trb + | 1 +Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] +[85/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 +[86/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 +../src/type/timer.f90:175:23: - 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno - | 1 -Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] -[77/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 -[78/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 -[79/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_options.f90.o -c ../src/type/options.f90 -[80/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 + 175 | msg = self%tag(i) + | 1 +Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] +../src/type/timer.f90:70:23: + + 70 | real(wp) :: time_cpu + | 1 +Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] +../src/type/timer.f90:71:24: + + 71 | real(wp) :: time_wall + | 1 +Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] +[87/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 +[88/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aoparam.f90.o -c ../src/aoparam.f90 +[89/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 +[90/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 ../src/gfnff/shake_module.f90:71:15: 71 | real*8 r, dev,dist,denom @@ -1045,39 +1116,13 @@ 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[81/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_topology.f90.o -c ../src/type/topology.f90 -../src/type/topology.f90:122:31: - - 122 | integer :: pos, last, length - | 1 -Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] -../src/type/topology.f90:122:17: - - 122 | integer :: pos, last, length - | 1 -Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] -[82/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 -[83/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 -../src/type/timer.f90:175:23: - - 175 | msg = self%tag(i) - | 1 -Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] -../src/type/timer.f90:70:23: - - 70 | real(wp) :: time_cpu - | 1 -Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] -../src/type/timer.f90:71:24: +[91/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 +../src/ptb/data.f90:277:39: - 71 | real(wp) :: time_wall - | 1 -Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] -[84/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 -[85/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aoparam.f90.o -c ../src/aoparam.f90 -[86/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 -[87/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 -[88/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 + 277 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[92/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 ../src/anharmlib.f90:34:27: 34 | integer i,j,k,kk,mem,it1,it2,icall @@ -1093,29 +1138,70 @@ 34 | integer i,j,k,kk,mem,it1,it2,icall | ^ note: ‘mem’ was declared here -[89/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 -[90/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 -[91/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 -../src/ptb/data.f90:277:39: - - 277 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[92/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 [93/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 -[94/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 -[95/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_elem.f90.o -c ../src/elem.f90 -../src/elem.f90:48:8: +[94/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 +[95/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 +[96/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 +[97/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 +[98/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 +[99/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 +[100/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 +../src/bfgs.f90:131:37: - 48 | do j=1,l - | ^ -Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] -../src/elem.f90:45:28: + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:131:50: - 45 | if(key1(i:i).ne.' ') L=i - | ^ -note: ‘l’ was declared here -[96/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:131:44: + + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:105:28: + + 105 | subroutine powell(nat3,gnorm,grad,grado,dx,hess) + | 1 +Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] +../src/bfgs.f90:131:31: + + 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD + | 1 +Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:37: + + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:50: + + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:44: + + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:48:19: + + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘ddot’ declared at (1) [-Wunused-variable] +../src/bfgs.f90:20:26: + + 20 | subroutine bfgs(nat3,gnorm,grad,grado,dx,hess) + | 1 +Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] +../src/bfgs.f90:48:31: + + 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + | 1 +Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] +[101/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 ../src/approxrab.f90:216:17: 216 | integer :: iat,jat,ati,atj @@ -1176,61 +1262,336 @@ 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] -[97/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 -[98/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 -[99/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 -[100/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_expire.f90.o -c ../src/expire.f90 -../src/expire.f90:27:20: +[102/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_environment.f90.o -c ../src/type/environment.f90 +../src/type/environment.f90:236:17: - 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: + 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: - 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: + 245 | logical :: isError0 + | 1 +Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] +../src/type/environment.f90:187:18: - 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[101/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 -[102/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_features.F90.o -c ../src/features.F90 -[103/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 -[104/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_foden.f90.o -c ../src/foden.f90 -[105/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 -[106/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 -[107/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 -../src/fixparam.f90:86:23: + 187 | integer :: iLog + | 1 +Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] +[103/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_elem.f90.o -c ../src/elem.f90 +../src/elem.f90:48:8: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:25: + 48 | do j=1,l + | ^ +Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] +../src/elem.f90:45:28: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:30: + 45 | if(key1(i:i).ne.' ') L=i + | ^ +note: ‘l’ was declared here +[104/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_born.f90.o -c ../src/solv/born.f90 +../src/solv/born.f90:141:34: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[108/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_fragment.f90.o -c ../src/fragment.f90 -../src/fragment.f90:75:39: + 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: - 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:33: + + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:39: + + 70 | real(wp) :: th, ch, alpi, beti, gami | 1 -Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] -../src/fragment.f90:75:24: +Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:305:48: - 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] -[109/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 -[110/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_restart.F90.o -c ../src/type/restart.F90 -[111/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cqpath.f90.o -c ../src/cqpath.f90 + 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 +[105/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 +../src/basic_geo.f90:380:27: + + 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:380:32: + + 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:259:18: + + 259 | real(wp) rab,rbc,thab,thbc,valijk + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:259:22: + + 259 | real(wp) rab,rbc,thab,thbc,valijk + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:260:34: + + 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:102:41: + + 102 | real(wp) sinphi,cosphi,onenner,thab,thbc + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:102:46: + + 102 | real(wp) sinphi,cosphi,onenner,thab,thbc + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:107:51: + + 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +[106/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 +[107/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_restart.F90.o -c ../src/type/restart.F90 +[108/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_drsp.f.o -c ../src/drsp.f +../src/drsp.f:185:72: + + 185 | 10 E(I-1) = E(I) + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) +../src/drsp.f:214:72: + + 214 | 50 D(I) = D(I) - H + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) +../src/drsp.f:336:72: + + 336 | 10 E2(I-1) = E2(I) + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) +../src/drsp.f:368:72: + + 368 | 60 D(I) = D(I) - H + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/drsp.f:611:72: + + 611 | DO 80 K = 1, J + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) +../src/drsp.f:418:31: + + 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:40: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:44: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:27: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:60:18: + + 60 | real(wp) esp,eta + | 1 +Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] +../src/drsp.f:350:16: + + 350 | IF (E2(M) .LE. C) GO TO 40 + | ^ +Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] +../src/drsp.f:347:10: + + 347 | C = B * B + | ^ +note: ‘c’ was declared here +[109/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 +[110/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 +[111/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 +../src/tblite/restart.F90:79:31: + + 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] +[112/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 +../src/mctc/mctc_init.F90:21:7: + + 21 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +[113/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 +../src/solv/ddcosmo/core.f90:803:6: + + 803 | VS=cthe + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/solv/ddcosmo/core.f90:1395:48: + + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1395:56: + + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1395:64: + + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm3’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1242:38: + + 1242 | real(wp) :: b, g1, g2, vvjk, tjk, f, xjk + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:38: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:18: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘fac’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:17: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:52: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘igrid’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:29: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:59: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘inear’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:167:21: + + 167 | integer :: istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:22: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:66: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘jnear’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:34: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘lnl’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:42: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:66: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘swthr’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:55: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:48: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:52: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:59: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘xt’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1133:17: + + 1133 | subroutine header(self) + | ^ +Warning: ‘header’ defined but not used [-Wunused-function] +../src/solv/ddcosmo/core.f90:1462:22: + + 1462 | pure subroutine ddmkxi(self, s, xi) + | ^ +Warning: ‘ddmkxi’ defined but not used [-Wunused-function] +[114/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 +../src/coulomb/ewald.f90:389:36: + + 389 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:321:36: + + 321 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:239:36: + + 239 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +[115/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 +[116/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cqpath.f90.o -c ../src/cqpath.f90 ../src/cqpath.f90:521:16: 521 | integer :: i,j,k,sr,so,x,nn @@ -1336,115 +1697,334 @@ 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ note: ‘x_wert’ was declared here -[112/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ifind.f90.o -c ../src/ifind.f90 -../src/ifind.f90:33:18: +[117/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 +../src/mctc/error.f90:69:29: - 33 | end function ifind - | ^ -Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/ifind.f90:22:16: + 69 | subroutine xtb_wsigint(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +../src/mctc/error.f90:78:30: - 22 | integer i,mem - | ^ -note: ‘mem’ was declared here -[113/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 -../src/basic_geo.f90:380:27: + 78 | subroutine xtb_wsigterm(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +[118/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_define.f90.o -c ../src/define.f90 +[119/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_expire.f90.o -c ../src/expire.f90 +../src/expire.f90:27:20: - 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:380:32: + 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: - 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:259:18: + 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/expire.f90:23:15: - 259 | real(wp) rab,rbc,thab,thbc,valijk - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:259:22: + 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[120/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_features.F90.o -c ../src/features.F90 +[121/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 +../src/solv/kernel.f90:731:31: - 259 | real(wp) rab,rbc,thab,thbc,valijk - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:260:34: + 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp + | 1 +Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:677:30: - 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test + 677 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:678:28: + + 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:677:25: + + 677 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:672:24: + + 672 | integer :: i, j, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:618:30: + + 618 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:618:34: + + 618 | real(wp) :: aa, r2, gg, arg, bp | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:102:41: +Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:613:24: - 102 | real(wp) sinphi,cosphi,onenner,thab,thbc - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:102:46: + 613 | integer :: i, j, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:26: - 102 | real(wp) sinphi,cosphi,onenner,thab,thbc - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:107:51: + 527 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:33: - 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz - | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[114/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 -../src/bfgs.f90:131:37: + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:525:33: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:131:50: + 525 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:22: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:131:44: + 527 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:525:24: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:105:28: + 525 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:17: - 105 | subroutine powell(nat3,gnorm,grad,grado,dx,hess) + 527 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:520:19: + + 520 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:520:23: + + 520 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:526:52: + + 526 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:24: + + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:28: + + 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1 -Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] -../src/bfgs.f90:131:31: +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:20: - 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD - | 1 -Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:37: + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:423:26: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:50: + 423 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:33: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:44: + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:421:33: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:48:19: + 421 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:416:19: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr + 416 | integer :: i,j,k,nnj | 1 -Warning: Unused variable ‘ddot’ declared at (1) [-Wunused-variable] -../src/bfgs.f90:20:26: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:416:23: - 20 | subroutine bfgs(nat3,gnorm,grad,grado,dx,hess) + 416 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:24: + + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:28: + + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:20: + + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:311:54: + + 311 | real(wp) :: dEdbri, dEdbrj, dG(3), ap, bp, dS(3, 3) + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:310:61: + + 310 | real(wp) :: vec(3), r2, r1, ab, arg1, arg16, qq, fgb, fgb2, dfgb, dfgb2, egb + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:36: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:208:37: + + 208 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:210:23: + + 210 | real(wp) :: gg, expa + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:208:26: + + 208 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1 -Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] -../src/bfgs.f90:48:31: +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:210:17: - 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr - | 1 -Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[115/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 + 210 | real(wp) :: gg, expa + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:204:21: + + 204 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:204:26: + + 204 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:209:65: + + 209 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:25: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:30: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:20: + + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:36: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:100:37: + + 100 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:101:40: + + 101 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg + | 1 +Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:100:32: + + 100 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:96:21: + + 96 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:96:26: + + 96 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:25: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:30: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:20: + + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +[122/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_foden.f90.o -c ../src/foden.f90 +[123/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 +../src/fixparam.f90:86:23: + + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:25: + + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:30: + + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +[124/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 +[125/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 +../src/solv/input.F90:96:0: + + 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & +Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] +[126/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 +[127/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_fragment.f90.o -c ../src/fragment.f90 +../src/fragment.f90:75:39: + + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + | 1 +Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] +../src/fragment.f90:75:24: + + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[128/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ifind.f90.o -c ../src/ifind.f90 +../src/ifind.f90:33:18: + + 33 | end function ifind + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/ifind.f90:22:16: + + 22 | integer i,mem + | ^ +note: ‘mem’ was declared here +[129/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 +[130/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 ../src/gfn_prparam.f90:18:38: 18 | subroutine gfn1_prparam(iunit,n,at,par) @@ -1460,70 +2040,20 @@ 142 | subroutine gfn0_prparam(iunit,n,at,par) | 1 Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -[116/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin.f90.o -c ../src/lin.f90 -[117/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_drsp.f.o -c ../src/drsp.f -../src/drsp.f:185:72: - - 185 | 10 E(I-1) = E(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:214:72: - - 214 | 50 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) -../src/drsp.f:336:72: - - 336 | 10 E2(I-1) = E2(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:368:72: - - 368 | 60 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/drsp.f:611:72: - - 611 | DO 80 K = 1, J - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) -../src/drsp.f:418:31: - - 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:40: - - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:44: - - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:27: - - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:60:18: - - 60 | real(wp) esp,eta - | 1 -Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] -../src/drsp.f:350:16: +[131/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin.f90.o -c ../src/lin.f90 +[132/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 +[133/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 +../src/mctc/lapack/trf.f90:393:47: - 350 | IF (E2(M) .LE. C) GO TO 40 - | ^ -Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] -../src/drsp.f:347:10: + 393 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +../src/mctc/lapack/trf.f90:362:47: - 347 | C = B * B - | ^ -note: ‘c’ was declared here -[118/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 -[119/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 + 362 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +[134/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 ../src/constrain_pot.f90:284:54: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 @@ -2189,294 +2719,93 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[120/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 -../src/solv/kernel.f90:731:31: - - 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp - | 1 -Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:677:30: - - 677 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:678:28: - - 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:677:25: - - 677 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:672:24: - - 672 | integer :: i, j, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:618:30: - - 618 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:618:34: - - 618 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:613:24: - - 613 | integer :: i, j, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:26: - - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:33: - - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:525:33: - - 525 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:22: - - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:525:24: - - 525 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:17: - - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:520:19: - - 520 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:520:23: - - 520 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:526:52: - - 526 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:24: - - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:28: - - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:20: - - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:423:26: - - 423 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:33: - - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:421:33: - - 421 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:416:19: - - 416 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:416:23: - - 416 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:24: - - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:28: - - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:20: - - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:311:54: +[135/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 +../src/xtb/data.f90:690:42: - 311 | real(wp) :: dEdbri, dEdbrj, dG(3), ap, bp, dS(3, 3) - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:310:61: + 690 | integer :: nElem, iZp, iSh, lAng, iKind + | 1 +Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] +../src/xtb/data.f90:619:35: - 310 | real(wp) :: vec(3), r2, r1, ab, arg1, arg16, qq, fgb, fgb2, dfgb, dfgb2, egb - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:36: + 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +../src/xtb/data.f90:368:36: - 211 | real(wp) :: r0vdw, r01, r02, ar02 + 368 | subroutine writeInfo(self, unit, num) | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:208:37: - - 208 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:210:23: - - 210 | real(wp) :: gg, expa - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:208:26: - - 208 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:210:17: - - 210 | real(wp) :: gg, expa - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:204:21: +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[136/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 +[137/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lindh.f90.o -c ../src/lindh.f90 +../src/lindh.f90:21:12: - 204 | integer :: i, j, k, nnj - | 1 + 21 | integer k, l + | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:204:26: +../src/lindh.f90:21:15: - 204 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:209:65: + 21 | integer k, l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:51: - 209 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:25: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:46: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:30: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:67: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:20: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:28: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:36: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:43: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:100:37: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:37: - 100 | real(wp) :: aa, r2, fgb, fgb2, br3 + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:101:40: - - 101 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg - | 1 -Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:100:32: - - 100 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:96:21: - - 96 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:96:26: - - 96 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:25: - - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:30: +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:59: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:20: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:20: - 103 | real(wp) :: r0vdw, r01, r02, ar02 + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[121/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 -../src/solv/input.F90:96:0: - - 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & -Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] -[122/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_born.f90.o -c ../src/solv/born.f90 -../src/solv/born.f90:141:34: - - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | 1 -Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:27: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:33: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:39: +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +[138/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 +[139/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 +[140/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 +../src/dtrafo.f90:248:24: - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:305:48: + 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: - 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: + 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: - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | ^ -note: ‘r1’ was declared here -[123/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_locmode.f90.o -c ../src/locmode.f90 + 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] +[141/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_locmode.f90.o -c ../src/locmode.f90 ../src/locmode.f90:22:26: 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) @@ -2527,7 +2856,153 @@ 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^ note: ‘highest’ was declared here -[124/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_matinv.f90.o -c ../src/matinv.f90 +[142/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 +../src/gfnff/frag_hess.f90:207:36: + + 207 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/frag_hess.f90:483:19: + + 43 | subroutine eigsort4(lab,ew,u) + | 2 +...... + 483 | subroutine eigsort4(lab,u,ew) + | 1 +Warning: INTENT mismatch in argument 'lab' between (1) and (2) +../src/gfnff/frag_hess.f90:415:0: + + 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) +...... + 415 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) +Warning: Rank mismatch in argument 'neighbours' (2/3) between (1) and (2) +../src/gfnff/frag_hess.f90:342:47: + + 342 | integer :: i,j,ii,jj,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:88:43: + + 88 | integer :: assigned_to_frag(nspin) + | 1 +Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:514:24: + + 514 | pure subroutine com(n,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[143/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 +[144/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 +../src/xtb/halogen.f90:47:20: + + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:47:17: + + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:44:15: + + 44 | integer :: m,k,AA,B,X,ati,atj + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:33:26: + + 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/xtb/halogen.f90:47:25: + + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:45:34: + + 45 | real(wp) :: cc,r0ax,t13,t14,t16 + | 1 +Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] +[145/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 +../src/type/wignerseitzcell.f90:121:30: + + 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs + | 1 +Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] +../src/type/wignerseitzcell.f90:122:37: + + 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight + | 1 +Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] +[146/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 +[147/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 +[148/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_onetri.f90.o -c ../src/onetri.f90 +../src/onetri.f90:59:68: + + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/onetri.f90:58:60: + + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +[149/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intpack.f90.o -c ../src/intpack.f90 +../src/intpack.f90:1436:29: + + 1436 | integer u,v,w,uvwt,rstt,uvwth + | 1 +Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] +../src/intpack.f90:1005:34: + + 1005 | pure subroutine opad1(l,m,n,ga,v,d) + | 1 +Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] +../src/intpack.f90:38:24: + + 38 | real(wp) :: e(3),d(3),olap3,efact,val + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/intpack.f90:38:36: + + 38 | real(wp) :: e(3),d(3),olap3,efact,val + | 1 +Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] +[150/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 +../src/xtb/gfn1.f90:710:27: + + 710 | logical :: valShell(0:3) + | 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] +[151/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 +[152/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 +[153/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_matinv.f90.o -c ../src/matinv.f90 ../src/matinv.f90:47:21: 47 | a(i,j) = temp @@ -2563,75 +3038,73 @@ 98 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[125/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_onetri.f90.o -c ../src/onetri.f90 -../src/onetri.f90:59:68: +[154/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipole.f90.o -c ../src/dipole.f90 +../src/dipole.f90:94:27: - 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: + 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: - 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) -[126/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lindh.f90.o -c ../src/lindh.f90 -../src/lindh.f90:21:12: + 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: - 21 | integer k, l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lindh.f90:21:15: + 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: - 21 | integer k, l - | 1 + 34 | integer :: i,j,k,l + | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:51: +../src/dipole.f90:37:36: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:46: + 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: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:67: + 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: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:28: + 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: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:43: + 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: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:37: + 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: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:59: + 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: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:20: + 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: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[127/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_neighbor.f90.o -c ../src/neighbor.f90 + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:45: + + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable] +[155/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_neighbor.f90.o -c ../src/neighbor.f90 ../src/neighbor.f90:178:45: 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 @@ -2712,55 +3185,17 @@ 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[128/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_environment.f90.o -c ../src/type/environment.f90 -../src/type/environment.f90:236:17: +[156/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc.f90.o -c ../src/pbc.f90 +[157/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 +[158/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 +[159/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 +[160/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 +../src/mctc/math.f90:171:17: - 236 | subroutine getLog(self, message) + 171 | integer i, j | 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] -[129/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pqn.f90.o -c ../src/pqn.f90 -../src/pqn.f90:60:18: - - 60 | end function ncore - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/pqn.f90:37:37: - - 37 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[130/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 -../src/ls_rmsd.f90:57:35: - - 57 | real(dp), dimension(4,4) :: S, dS - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:40: - - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:44: - - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:48: - - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] -[131/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[161/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 ../src/pbc_tools.f90:407:15: 407 | integer :: i,j,k @@ -2776,332 +3211,169 @@ 407 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[132/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 -../src/dtrafo.f90:248:24: - - 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:24: - - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:36: - - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -[133/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc.f90.o -c ../src/pbc.f90 -[134/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printmold.f90.o -c ../src/printmold.f90 -../src/printmold.f90:49:30: +[162/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 +../src/solv/ddcosmo/solver.f90:532:26: - 49 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] -../src/printmold.f90:49:43: + 532 | integer :: iat, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:528:34: - 49 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -../src/printmold.f90:158:13: + 528 | real(wp) function hnorm(ddCosmo, n, x) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:509:32: - 158 | real*8 dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:30: + 509 | pure subroutine ldm1x(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:466:30: - 157 | integer i,j,k,icount,jcount,z,nmomax,nop + 466 | integer :: iat, ig, istatus | 1 -Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:43: - - 157 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -[135/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 -../src/xtb/data.f90:690:42: - - 690 | integer :: nElem, iZp, iSh, lAng, iKind - | 1 -Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] -../src/xtb/data.f90:619:35: +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:459:28: - 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -../src/xtb/data.f90:368:36: + 459 | subroutine lstarx(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:425:26: - 368 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[136/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 -[137/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 -[138/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 -../src/mctc/mctc_init.F90:21:7: + 425 | integer :: iat, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:418:24: - 21 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -[139/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 -../src/tblite/restart.F90:79:31: + 418 | subroutine lx(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:89:31: - 79 | subroutine dumpRestart(env, chk, fname) + 89 | integer :: it, nmat, istatus, lenb | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:79:38: +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:241:35: - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:31: + 241 | call makeb(n, nmat, ndiis, e, b) + | ^ +Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:75: - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:38: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘bmat.dim[0].ubound’ was declared here +../src/solv/ddcosmo/solver.f90:93:75: Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:140:56: - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:47: + 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) + | ^ +Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 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] -[140/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 -../src/coulomb/ewald.f90:389:36: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[0].ubound’ was declared here +../src/solv/ddcosmo/solver.f90:140:56: - 389 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:321:36: + 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) + | ^ +Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 321 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:239:36: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[1].stride’ was declared here +../src/solv/ddcosmo/solver.f90:208:36: - 239 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[141/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 -../src/mctc/lapack/trf.f90:393:47: + 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) + | ^ +Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 393 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -../src/mctc/lapack/trf.f90:362:47: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[1].ubound’ was declared here +[163/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_hlex.f90.o -c ../src/hlex.f90 +../src/hlex.f90:20:22: - 362 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -[142/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 -[143/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 -../src/mctc/error.f90:69:29: + 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: - 69 | subroutine xtb_wsigint(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -../src/mctc/error.f90:78:30: + 20 | subroutine 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: - 78 | subroutine xtb_wsigterm(signal) bind(c) + 37 | integer :: mo,n,i,j,k,idum,ii | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -[144/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 -[145/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 -[146/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 -../src/solv/ddcosmo/core.f90:803:6: - - 803 | VS=cthe - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/solv/ddcosmo/core.f90:1395:48: +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/hlex.f90:37:25: - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1395:56: + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/hlex.f90:20:47: - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1395:64: + 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] +[164/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pqn.f90.o -c ../src/pqn.f90 +../src/pqn.f90:60:18: - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm3’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1242:38: + 60 | end function ncore + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/pqn.f90:37:37: - 1242 | real(wp) :: b, g1, g2, vvjk, tjk, f, xjk - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:38: + 37 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[165/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_broyden.f90.o -c ../src/broyden.f90 +../src/broyden.f90:42:14: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:18: + 42 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/broyden.f90:62:18: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + 62 | real(wp) tmp(n) | 1 -Warning: Unused variable ‘fac’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:17: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:52: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘igrid’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:29: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:59: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘inear’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:167:21: - - 167 | integer :: istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:22: +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[166/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qsort.f90.o -c ../src/qsort.f90 +../src/qsort.f90:69:22: - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + 69 | integer :: i, j, ii | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:66: +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +[167/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_makel.f90.o -c ../src/makel.f90 +[168/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 +../src/mctc/linalg.f90:232:109: - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘jnear’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:34: + 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: - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + 306 | real(dp),allocatable :: temp(:) | 1 -Warning: Unused variable ‘lnl’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:42: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:66: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘swthr’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:55: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:48: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:52: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:59: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘xt’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1133:17: - - 1133 | subroutine header(self) - | ^ -Warning: ‘header’ defined but not used [-Wunused-function] -../src/solv/ddcosmo/core.f90:1462:22: - - 1462 | pure subroutine ddmkxi(self, s, xi) - | ^ -Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[147/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 -../src/xtb/halogen.f90:47:20: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:47:17: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:44:15: - - 44 | integer :: m,k,AA,B,X,ati,atj - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:33:26: - - 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/xtb/halogen.f90:47:25: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:45:34: +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/mctc/linalg.f90:271:34: - 45 | real(wp) :: cc,r0ax,t13,t14,t16 + 271 | real(sp),allocatable :: temp(:) | 1 -Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[148/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 -[149/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_define.f90.o -c ../src/define.f90 -[150/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 -[151/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 -[152/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 -[153/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 -[154/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 -../src/xtb/gfn1.f90:710:27: - - 710 | logical :: valShell(0:3) - | 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] -[155/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qsort.f90.o -c ../src/qsort.f90 -../src/qsort.f90:69:22: - - 69 | integer :: i, j, ii - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[156/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readl2.f90.o -c ../src/readl2.f90 -../src/readl2.f90:74:12: +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +[169/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readl.f90.o -c ../src/readl.f90 +../src/readl.f90:121:5: - 74 | integer i,e,ty - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[157/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 + 121 | 61 continue + | 1 +Warning: Label 61 at (1) defined but not used [-Wunused-label] +[170/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 ../src/pseudodiag.f90:91:37: 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) @@ -3147,19 +3419,60 @@ 42 | integer:: m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[158/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 -../src/type/wignerseitzcell.f90:121:30: +[171/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readl2.f90.o -c ../src/readl2.f90 +../src/readl2.f90:74:12: - 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs + 74 | integer i,e,ty + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[172/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 +../src/ls_rmsd.f90:57:35: + + 57 | real(dp), dimension(4,4) :: S, dS + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:40: + + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:44: + + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:48: + + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] +[173/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printmold.f90.o -c ../src/printmold.f90 +../src/printmold.f90:49:30: + + 49 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 -Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] -../src/type/wignerseitzcell.f90:122:37: +Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] +../src/printmold.f90:49:43: - 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight - | 1 -Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] -[159/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 -[160/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 + 49 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +../src/printmold.f90:158:13: + + 158 | real*8 dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:30: + + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:43: + + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +[174/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 ../src/rmrottr.f90:97:25: 97 | integer :: i,j @@ -3195,18 +3508,7 @@ 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[161/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 -../src/rmsd.f90:64:32: - - 64 | character*80 atmp1,atmp2,atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/rmsd.f90:68:17: - - 68 | integer n,idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[162/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 +[175/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 ../src/shiftlp.f90:19:23: 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) @@ -3242,308 +3544,20 @@ 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ note: ‘zsave’ was declared here -[163/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readl.f90.o -c ../src/readl.f90 -../src/readl.f90:121:5: - - 121 | 61 continue - | 1 -Warning: Label 61 at (1) defined but not used [-Wunused-label] -[164/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 -[165/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intpack.f90.o -c ../src/intpack.f90 -../src/intpack.f90:1436:29: - - 1436 | integer u,v,w,uvwt,rstt,uvwth - | 1 -Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] -../src/intpack.f90:1005:34: - - 1005 | pure subroutine opad1(l,m,n,ga,v,d) - | 1 -Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] -../src/intpack.f90:38:24: - - 38 | real(wp) :: e(3),d(3),olap3,efact,val - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/intpack.f90:38:36: - - 38 | real(wp) :: e(3),d(3),olap3,efact,val - | 1 -Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[166/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 -[167/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_slater.f90.o -c ../src/slater.f90 -[168/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline2.f90.o -c ../src/spline2.f90 -[169/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 -../src/mctc/math.f90:171:17: - - 171 | integer i, j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[170/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 -[171/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 -[172/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_setparam.f90.o -c ../src/setparam.f90 -../src/setparam.f90:210:26: - - 210 | integer,private :: idum - | 1 -Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] -[173/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scanparam.f90.o -c ../src/scanparam.f90 -../src/scanparam.f90:121:35: - - 121 | subroutine setup_constrain_pot(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[174/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_broyden.f90.o -c ../src/broyden.f90 -../src/broyden.f90:42:14: - - 42 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/broyden.f90:62:18: - - 62 | real(wp) tmp(n) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[175/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 -../src/solv/ddcosmo/solver.f90:532:26: - - 532 | integer :: iat, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:528:34: - - 528 | real(wp) function hnorm(ddCosmo, n, x) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:509:32: +[176/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_slater.f90.o -c ../src/slater.f90 +[177/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline2.f90.o -c ../src/spline2.f90 +[178/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 +../src/rmsd.f90:64:32: - 509 | pure subroutine ldm1x(ddCosmo, n, x, y) + 64 | character*80 atmp1,atmp2,atmp | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:466:30: - - 466 | integer :: iat, ig, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:459:28: - - 459 | subroutine lstarx(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:425:26: - - 425 | integer :: iat, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:418:24: - - 418 | subroutine lx(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:89:31: - - 89 | integer :: it, nmat, istatus, lenb - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:241:35: - - 241 | call makeb(n, nmat, ndiis, e, b) - | ^ -Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:75: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘bmat.dim[0].ubound’ was declared here -../src/solv/ddcosmo/solver.f90:93:75: Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:140:56: - - 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) - | ^ -Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[0].ubound’ was declared here -../src/solv/ddcosmo/solver.f90:140:56: - - 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) - | ^ -Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[1].stride’ was declared here -../src/solv/ddcosmo/solver.f90:208:36: - - 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) - | ^ -Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[1].ubound’ was declared here -[176/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 -../src/mctc/linalg.f90:232:109: - - 21 | use xtb_mctc_blas - | 2 -...... - 232 | call dgemm('t','n',ibsize,ncol,m,1.0_dp,darray(1,jstrt),ndim,darray(1,istrt),ndim,0.0_dp,smat,ibsize) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/mctc/linalg.f90:306:34: - - 306 | real(dp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/mctc/linalg.f90:271:34: - - 271 | real(sp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -[177/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 -../src/gfnff/frag_hess.f90:207:36: - - 207 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/frag_hess.f90:483:19: - - 43 | subroutine eigsort4(lab,ew,u) - | 2 -...... - 483 | subroutine eigsort4(lab,u,ew) - | 1 -Warning: INTENT mismatch in argument 'lab' between (1) and (2) -../src/gfnff/frag_hess.f90:415:0: - - 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) -...... - 415 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) -Warning: Rank mismatch in argument 'neighbours' (2/3) between (1) and (2) -../src/gfnff/frag_hess.f90:342:47: - - 342 | integer :: i,j,ii,jj,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:88:43: - - 88 | integer :: assigned_to_frag(nspin) - | 1 -Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:514:24: - - 514 | pure subroutine com(n,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[178/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipole.f90.o -c ../src/dipole.f90 -../src/dipole.f90:94:27: - - 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/dipole.f90:38:65: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/dipole.f90:39:27: - - 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut - | 1 -Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] -../src/dipole.f90:34:22: - - 34 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:36: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:39: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:31: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:56: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:33: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:42: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:45: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:41: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:45: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable] -[179/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getname.f90.o -c ../src/getname.f90 -[180/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cube.f90.o -c ../src/cube.f90 -../src/cube.f90:223:40: - - 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/cube.f90:38:41: - - 38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis) - | 1 -Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument] -../src/cube.f90:63:23: - - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/cube.f90:62:18: - - 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: +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/rmsd.f90:68:17: - 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] -[181/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david2.f90.o -c ../src/david2.f90 + 68 | integer n,idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +[179/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david2.f90.o -c ../src/david2.f90 ../src/david2.f90:250:35: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) @@ -3604,7 +3618,84 @@ 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[182/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_prmat.f90.o -c ../src/prmat.f90 +[180/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_surfac.f.o -c ../src/surfac.f +../src/surfac.f:30:51: + + 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] +[181/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_timing.f90.o -c ../src/timing.f90 +[182/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_setparam.f90.o -c ../src/setparam.f90 +../src/setparam.f90:210:26: + + 210 | integer,private :: idum + | 1 +Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] +[183/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline3.f90.o -c ../src/spline3.f90 +../src/spline3.f90:151:27: + + 151 | integer ( kind = 4 ) info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +[184/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrbas.f90.o -c ../src/wrbas.f90 +../src/wrbas.f90:18:56: + + 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] +[185/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getname.f90.o -c ../src/getname.f90 +[186/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_thermo.f90.o -c ../src/thermo.f90 +../src/thermo.f90:254:72: + + 254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, & + | 1 +Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] +../src/thermo.f90:304:43: + + 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot + | 1 +Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:26: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] +../src/thermo.f90:80:36: + + 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) + | 1 +Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] +../src/thermo.f90:116:43: + + 116 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot + | 1 +Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] +../src/thermo.f90:120:24: + + 120 | real(wp) :: wofrot,RT + | 1 +Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:37: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:32: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:35:37: + + 35 | integer,allocatable :: ictdum(:,:) + | 1 +Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] +[187/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_prmat.f90.o -c ../src/prmat.f90 ../src/prmat.f90:130:19: 130 | IF(M)10,10,80 @@ -3760,271 +3851,7 @@ 525 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] -[183/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_hlex.f90.o -c ../src/hlex.f90 -../src/hlex.f90:20:22: - - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/hlex.f90:20:45: - - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) - | 1 -Warning: Unused dummy argument ‘focc’ at (1) [-Wunused-dummy-argument] -../src/hlex.f90:37:30: - - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/hlex.f90:37:25: - - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/hlex.f90:20:47: - - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -[184/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lopt.f90.o -c ../src/lopt.f90 -../src/lopt.f90:235:9: - - 235 | 200 continue - | 1 -Warning: Label 200 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:225:12: - - 225 | 110 ij=ij+1 - | 1 -Warning: Label 110 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:215:20: - - 215 | 90 jl=jl+l - | 1 -Warning: Label 90 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:202:20: - - 202 | 70 jl=jl+l - | 1 -Warning: Label 70 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:161:17: - - 161 | 40 continue - | 1 -Warning: Label 40 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:139:17: - - 139 | 30 b=b+aqu*aux1**2-aux2**2 - | 1 -Warning: Label 30 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:102:8: - - 102 | 22 continue - | 1 -Warning: Label 22 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:100:11: - - 100 | 21 opn=opn+op(i,k)**2 - | 1 -Warning: Label 21 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:85:11: - - 85 | 20 d(i,i)=a1 - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:83:14: - - 83 | 10 d(j,i)=a0-accr*i+accr*i*j - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:39:18: - - 39 | integer :: auxi - | 1 -Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[185/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 -../src/freq/io.f90:81:30: - - 81 | character(len=5) :: adum - | 1 -Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] -[186/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lidep.f90.o -c ../src/lidep.f90 -../src/lidep.f90:520:49: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:520:27: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:534:15: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:44: - - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:45: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:534:45: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:35: - - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:17: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:35: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:42: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:53: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:473:48: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:473:26: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:491:36: - - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:15: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:44: - - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:44: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:487:45: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:35: - - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:17: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:35: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:42: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:491:46: - - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:52: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:433:20: - - 433 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lidep.f90:433:22: - - 433 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/lidep.f90:423:31: - - 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) - | 1 -Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:364:24: - - 364 | integer :: i,j,imax - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/lidep.f90:364:19: - - 364 | integer :: i,j,imax - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:173:16: - - 173 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:177:34: - - 177 | real(wp),allocatable :: P(:,:),P2(:,:) - | 1 -Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] -../src/lidep.f90:177:42: - - 177 | real(wp),allocatable :: P(:,:),P2(:,:) - | 1 -Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:19: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:25: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:27: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[187/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printout.f90.o -c ../src/printout.f90 +[188/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printout.f90.o -c ../src/printout.f90 ../src/printout.f90:74:19: 74 | real(wp) :: dum5 @@ -4050,7 +3877,7 @@ 38 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[188/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aespot.f90.o -c ../src/aespot.f90 +[189/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aespot.f90.o -c ../src/aespot.f90 ../src/aespot.f90:22:43: 22 | integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/) @@ -4451,7 +4278,442 @@ 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[189/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qpot.f90.o -c ../src/qpot.f90 +[190/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david.f.o -c ../src/david.f +../src/david.f:653:17: + + 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] +[191/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lopt.f90.o -c ../src/lopt.f90 +../src/lopt.f90:235:9: + + 235 | 200 continue + | 1 +Warning: Label 200 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:225:12: + + 225 | 110 ij=ij+1 + | 1 +Warning: Label 110 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:215:20: + + 215 | 90 jl=jl+l + | 1 +Warning: Label 90 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:202:20: + + 202 | 70 jl=jl+l + | 1 +Warning: Label 70 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:161:17: + + 161 | 40 continue + | 1 +Warning: Label 40 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:139:17: + + 139 | 30 b=b+aqu*aux1**2-aux2**2 + | 1 +Warning: Label 30 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:102:8: + + 102 | 22 continue + | 1 +Warning: Label 22 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:100:11: + + 100 | 21 opn=opn+op(i,k)**2 + | 1 +Warning: Label 21 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:85:11: + + 85 | 20 d(i,i)=a1 + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:83:14: + + 83 | 10 d(j,i)=a0-accr*i+accr*i*j + | 1 +Warning: Label 10 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:39:18: + + 39 | integer :: auxi + | 1 +Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] +[192/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scanparam.f90.o -c ../src/scanparam.f90 +../src/scanparam.f90:121:35: + + 121 | subroutine setup_constrain_pot(n,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[193/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 +../src/xtb/basisset.f90:322:12: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:14: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:16: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:18: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:40:19: + + 40 | integer :: elem,valao + | 1 +Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:16: + + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:34: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:37: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘k2’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:78: + + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + | 1 +Warning: Unused variable ‘npqr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:47: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:82: + + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + | 1 +Warning: Unused variable ‘pqn’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:61: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘qi’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:44: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:58: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘zcnfr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:52: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘zqfr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:407:25: + + 407 | subroutine set_s_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) + | ^ +Warning: ‘set_s_function’ defined but not used [-Wunused-function] +../src/xtb/basisset.f90:450:25: + + 450 | subroutine set_p_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) + | ^ +Warning: ‘set_p_function’ defined but not used [-Wunused-function] +[194/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lidep.f90.o -c ../src/lidep.f90 +../src/lidep.f90:520:49: + + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:520:27: + + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:534:15: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:44: + + 536 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:45: + + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:534:45: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:35: + + 536 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:17: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:35: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:42: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:53: + + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:473:48: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:473:26: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:491:36: + + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:15: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:44: + + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:44: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:487:45: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:35: + + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:17: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:35: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:42: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:491:46: + + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:52: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:433:20: + + 433 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:433:22: + + 433 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lidep.f90:423:31: + + 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) + | 1 +Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:364:24: + + 364 | integer :: i,j,imax + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/lidep.f90:364:19: + + 364 | integer :: i,j,imax + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:173:16: + + 173 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:177:34: + + 177 | real(wp),allocatable :: P(:,:),P2(:,:) + | 1 +Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] +../src/lidep.f90:177:42: + + 177 | real(wp),allocatable :: P(:,:),P2(:,:) + | 1 +Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:19: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:25: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:27: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[195/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 +../src/type/molecule.f90:738:16: + + 738 | integer :: i,iat + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:688:23: + + 688 | integer :: iat,info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:61: + + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:52: + + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:27: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:226:32: + + 226 | integer, allocatable :: id(:) + | 1 +Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:32: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:22: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:227:54: + + 227 | character(len=symbolLength), allocatable :: sTmp(:) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:646:0: + + 646 | pure function molecular_mass(self) result(molmass) +Warning: ‘molecular_mass’ defined but not used [-Wunused-function] +../src/type/molecule.f90:566:63: + + 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/molecule.f90:571:37: + + 571 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[196/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qpot.f90.o -c ../src/qpot.f90 ../src/qpot.f90:202:48: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 @@ -4552,32 +4814,7 @@ 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[190/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline3.f90.o -c ../src/spline3.f90 -../src/spline3.f90:151:27: - - 151 | integer ( kind = 4 ) info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -[191/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_makel.f90.o -c ../src/makel.f90 -[192/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_surfac.f.o -c ../src/surfac.f -../src/surfac.f:30:51: - - 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] -[193/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_timing.f90.o -c ../src/timing.f90 -[194/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrbas.f90.o -c ../src/wrbas.f90 -../src/wrbas.f90:18:56: - - 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] -[195/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmo.f90.o -c ../src/wrmo.f90 +[197/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmo.f90.o -c ../src/wrmo.f90 ../src/wrmo.f90:18:34: 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) @@ -4588,7 +4825,105 @@ 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) | 1 Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] -[196/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shake_module.f90.o -c ../src/shake_module.f90 +[198/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 +../src/solv/lebedev.f90:431:18: + + 431 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:410:18: + + 410 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:390:18: + + 390 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:373:18: + + 373 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:358:18: + + 358 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:16: + + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:18: + + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:16: + + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:18: + + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:16: + + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:18: + + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +[199/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_utils.f90.o -c ../src/api/utils.f90 +../src/api/utils.f90:57:72: + + 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char + | 1 +Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] +[200/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cube.f90.o -c ../src/cube.f90 +../src/cube.f90:223:40: + + 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/cube.f90:38:41: + + 38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis) + | 1 +Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument] +../src/cube.f90:63:23: + + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/cube.f90:62:18: + + 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] +[201/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shake_module.f90.o -c ../src/shake_module.f90 ../src/shake_module.f90:141:2: 141 | 99 ncons = nconsu @@ -4624,7 +4959,23 @@ 53 | integer :: iat,jat,i,j,jmin | ^ note: ‘jmin’ was declared here -[197/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readin.f90.o -c ../src/readin.f90 +[202/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_splitparam.f90.o -c ../src/splitparam.f90 +../src/splitparam.f90:94:25: + + 94 | subroutine cmafrag(nat,at,xyz,r1,r2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/splitparam.f90:67:18: + + 67 | real(wp) :: r,f,rco + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/splitparam.f90:66:20: + + 66 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[203/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readin.f90.o -c ../src/readin.f90 ../src/readin.f90:337:31: 337 | subroutine readlog(fname,nat,at,xyz,nstruc) @@ -4650,170 +5001,183 @@ 292 | integer :: i,j,k,l,err | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[198/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 -[199/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_splitparam.f90.o -c ../src/splitparam.f90 -../src/splitparam.f90:94:25: +[204/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 +../src/freq/io.f90:81:30: - 94 | subroutine cmafrag(nat,at,xyz,r1,r2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/splitparam.f90:67:18: + 81 | character(len=5) :: adum + | 1 +Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] +[205/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 +../src/io/reader/genformat.f90:45:41: - 67 | real(wp) :: r,f,rco - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/splitparam.f90:66:20: + 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: - 66 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[200/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 -../src/zmatpr.f90:29:17: + 43 | character(len=:), allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:50:7: - 29 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[201/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 -[202/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_thermo.f90.o -c ../src/thermo.f90 -../src/thermo.f90:254:72: + 50 | if (error /= 0) then + | ^ +Warning: ‘error’ is used uninitialized [-Wuninitialized] +../src/io/reader/genformat.f90:45:19: - 254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, & - | 1 -Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] -../src/thermo.f90:304:43: + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | ^ +note: ‘error’ declared here +[206/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 +[207/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 +[208/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 +[209/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 +../src/io/reader/orca.f90:50:41: - 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot - | 1 -Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:26: + 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: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] -../src/thermo.f90:80:36: + 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[210/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_esp.f.o -c ../src/esp.f +../src/esp.f:404:17: - 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) - | 1 -Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] -../src/thermo.f90:116:43: + 404 | integer i,j,k,nbin,bin(10) + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/esp.f:316:17: - 116 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot - | 1 -Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] -../src/thermo.f90:120:24: + 316 | dimension d(3),dd(84),ddd(35) + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/esp.f:258:46: - 120 | real(wp) :: wofrot,RT - | 1 -Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:37: + 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/esp.f:256:21: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:32: + 256 | integer i,j,k,l,iprimcount,jprimcount + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/esp.f:257:45: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:35:37: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/esp.f:257:48: - 35 | integer,allocatable :: ictdum(:,:) - | 1 -Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] -[203/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 -../src/xtb/basisset.f90:322:12: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/esp.f:257:40: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:14: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/esp.f:257:42: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:16: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/esp.f:257:51: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:18: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/esp.f:257:54: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:40:19: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/esp.f:196:45: - 40 | integer :: elem,valao - | 1 -Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:16: + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/esp.f:196:37: - 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:34: + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/esp.f:196:41: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:37: + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] +../src/esp.f:180:41: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘k2’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:78: + 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, + | 1 +Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] +../src/esp.f:194:21: - 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn - | 1 -Warning: Unused variable ‘npqr’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:47: + 194 | integer i,j,k,l,iprimcount,jprimcount,ppp + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/esp.f:195:45: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:82: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/esp.f:195:48: - 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn - | 1 -Warning: Unused variable ‘pqn’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:61: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/esp.f:195:40: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘qi’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:44: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/esp.f:195:42: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:58: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/esp.f:195:51: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘zcnfr’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:52: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/esp.f:195:54: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘zqfr’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:407:25: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/esp.f:196:33: - 407 | subroutine set_s_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) - | ^ -Warning: ‘set_s_function’ defined but not used [-Wunused-function] -../src/xtb/basisset.f90:450:25: + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/esp.f:197:25: - 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] -[204/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_filetools.F90.o -c ../src/filetools.F90 -[205/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 + 197 | real*8 tt1,ttt,thr,cce,pthr2 + | 1 +Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] +[211/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 +[212/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 +[213/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 +[214/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 +[215/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 ../src/wrgbw.f90:82:55: 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount | 1 Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[206/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intgrad.f90.o -c ../src/intgrad.f90 +[216/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 +[217/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer.f90.o -c ../src/io/writer.f90 +../src/io/writer.f90:36:66: + + 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) + | 1 +Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] +[218/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 +[219/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_data.f90.o -c ../src/iff/data.f90 +[220/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intgrad.f90.o -c ../src/intgrad.f90 ../src/intgrad.f90:1300:25: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj @@ -5194,58 +5558,106 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[207/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david.f.o -c ../src/david.f -../src/david.f:653:17: +[221/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 +[222/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 +[223/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 +[224/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 +[225/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_data.f90.o -c ../src/type/data.f90 +[226/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_param.f90.o -c ../src/docking/param.f90 +../src/docking/param.f90:1016:41: - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:653:21: + 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: - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:328:17: + 997 | integer :: iat, i, j + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:997:26: - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:328:21: + 997 | integer :: iat, i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:971:37: - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:60:36: + 971 | real(wp) :: r, tr, xi(3), cntmp + | 1 +Warning: Unused variable ‘cntmp’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:971:19: - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:60:53: + 971 | real(wp) :: r, tr, xi(3), cntmp + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:899:29: - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:385:36: + 899 | & lmo1, lmo2, rlmo1, rlmo2) + | 1 +Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument] +../src/docking/param.f90:899:35: - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:385:53: + 899 | & lmo1, lmo2, rlmo1, rlmo2) + | 1 +Warning: Unused dummy argument ‘lmo2’ at (1) [-Wunused-dummy-argument] +../src/docking/param.f90:710:18: - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:54:72: + 710 | integer :: i, j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:577:18: - 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: + 577 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:564:18: - 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[208/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 + 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] +[227/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o -c ../src/tblite/mapping.F90 +../src/tblite/mapping.F90:64:54: + + 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/mapping.F90:64:49: + + 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/tblite/mapping.F90:153:34: + + 153 | subroutine feature_not_implemented(env) + | ^ +Warning: ‘feature_not_implemented’ defined but not used [-Wunused-function] +[228/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 +../src/lbfgs_anc/lbfgs.f90:161:25: + + 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) + | 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] +[229/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 +[230/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 ../src/axis_trafo.f90:401:5: 401 | 80 evec(j,1)=-evec(j,1) @@ -5281,940 +5693,644 @@ 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -[209/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 -[210/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 -../src/solv/lebedev.f90:431:18: +[231/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coffee.f90.o -c ../src/coffee.f90 +[232/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 +../src/xtb/repulsion.F90:186:41: - 431 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:410:18: + 186 | real(wp) :: alpha, zeff, kExp, cutoff2 + | 1 +Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] +[233/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 +[234/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_filetools.F90.o -c ../src/filetools.F90 +[235/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 +[236/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_embedding.f90.o -c ../src/embedding.f90 +../src/embedding.f90:269:17: - 410 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:390:18: + 269 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/embedding.f90:66:30: - 390 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:373:18: + 66 | subroutine read_pcem(iunit,env,pcem,jData) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[237/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 +../src/solv/gbsa.f90:1136:18: - 373 | real(wp) :: a,b,v + 1136 | integer :: i,j | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:358:18: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:17: - 358 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:16: + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:26: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:18: + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:45: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:16: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:33: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:18: + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:48: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:16: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:33: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:18: + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:20: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[211/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 -../src/type/molecule.f90:738:16: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:30: - 738 | integer :: i,iat - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:688:23: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:36: - 688 | integer :: iat,info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:61: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:42: - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:52: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1101:20: - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:27: + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:22: - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:226:32: + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:25: - 226 | integer, allocatable :: id(:) - | 1 -Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:32: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:24: - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:22: + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:29: - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:227:54: + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:17: - 227 | character(len=symbolLength), allocatable :: sTmp(:) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:646:0: + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:21: - 646 | pure function molecular_mass(self) result(molmass) -Warning: ‘molecular_mass’ defined but not used [-Wunused-function] -../src/type/molecule.f90:566:63: + 1100 | real(wp) :: grddbi,grddbj + | 1 +Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:28: - 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/molecule.f90:571:37: + 1100 | real(wp) :: grddbi,grddbj + | 1 +Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:15: - 571 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[212/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_embedding.f90.o -c ../src/embedding.f90 -../src/embedding.f90:269:17: + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:17: - 269 | integer :: i,j + 1091 | integer :: i,j,k,nnj | 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] -[213/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_utils.f90.o -c ../src/api/utils.f90 -../src/api/utils.f90:57:72: +../src/solv/gbsa.f90:1091:19: - 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] -[214/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_esp.f.o -c ../src/esp.f -../src/esp.f:404:17: + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1092:16: - 404 | integer i,j,k,nbin,bin(10) - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/esp.f:316:17: + 1092 | integer :: kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:23: - 316 | dimension d(3),dd(84),ddd(35) - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/esp.f:258:46: + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:52: - 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/esp.f:256:21: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:17: - 256 | integer i,j,k,l,iprimcount,jprimcount - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/esp.f:257:45: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1101:22: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/esp.f:257:48: + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:24: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/esp.f:257:40: + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:28: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/esp.f:257:42: + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:20: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/esp.f:257:51: + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:20: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/esp.f:257:54: + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1033:40: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/esp.f:196:45: + 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:1012:26: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/esp.f:196:37: + 1012 | real(wp) :: hbed, dhbed + | 1 +Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:24: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/esp.f:196:41: + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1012:19: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] -../src/esp.f:180:41: + 1012 | real(wp) :: hbed, dhbed + | 1 +Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:17: - 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, - | 1 -Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] -../src/esp.f:194:21: + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1015:16: - 194 | integer i,j,k,l,iprimcount,jprimcount,ppp - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/esp.f:195:45: + 1015 | integer :: j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:22: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/esp.f:195:48: + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1013:34: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/esp.f:195:40: + 1013 | real(wp) :: smaxd, sasad, sasaw + | 1 +Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:18: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/esp.f:195:42: + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:36: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/esp.f:195:51: + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:32: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/esp.f:195:54: + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:28: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/esp.f:196:33: + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:23: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/esp.f:197:25: + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:18: - 197 | real*8 tt1,ttt,thr,cce,pthr2 - | 1 -Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[215/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 -[216/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 -../src/metadynamic.f90:195:41: + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:932:49: - 195 | subroutine set_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:39: + 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:948:18: - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:43: + 948 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:851:18: - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:91:46: + 851 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:603:32: - 91 | subroutine load_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:21:37: + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:37: - 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:36:18: - - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:36:20: +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:52: - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:141:46: + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:35: - 141 | open(unit, file=metavar%fname, iostat=stat) - | ^ -Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] -../src/metadynamic.f90:126:40: + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:45: - 126 | integer :: ii, nn, mm, cc, stat, unit - | ^ -note: ‘unit’ declared here -[217/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 -../src/io/reader/genformat.f90:45:41: + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:30: - 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: + 528 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:40: - 43 | character(len=:), allocatable :: line + 528 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:50:7: +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:29: - 50 | if (error /= 0) then - | ^ -Warning: ‘error’ is used uninitialized [-Wuninitialized] -../src/io/reader/genformat.f90:45:19: + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:39: - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | ^ -note: ‘error’ declared here -[218/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 -../src/io/reader/orca.f90:50:41: + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:64: - 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: + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:34: - 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[219/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 -[220/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 -[221/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_geosum.f90.o -c ../src/geosum.f90 -../src/geosum.f90:34:22: + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:39: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:16: + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:44: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:28: + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:220:29: - 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/geosum.f90:35:26: - - 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:26: - - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:34: - - 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 - | 1 -Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:13: - - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:20: - - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:24: - - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:28: - - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] -[222/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 -[223/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 -[224/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 -../src/sphereparam.f90:838:24: + 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[238/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 +../src/generate_wsc.f90:32:24: - 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + 32 | integer :: ii,jj,ich | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:838:35: +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[239/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 +[240/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 +../src/disp/ncoord.f90:1041:34: - 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:838:38: + 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: - 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:789:24: +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:969:34: - 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:789:38: + 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: - 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 + 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:684:39: - - 684 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:650:40: - - 650 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:616:40: +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:770:42: - 616 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:559:47: + 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: - 559 | subroutine logfermi_cavity_sandwich_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:503:47: + 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: - 503 | subroutine logfermi_cavity_sandwich_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:450:46: + 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: - 450 | subroutine logfermi_cavity_sandwich_all(nat,at,xyz,temp,alpha,center,radius,& + 587 | real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:417:37: - - 417 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:381:38: +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:481:34: - 381 | subroutine logfermi_cavity_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:345:38: + 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: - 345 | subroutine logfermi_cavity_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& + 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:161:28: +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:397:34: - 161 | subroutine getsphererad(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:167:21: + 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: - 167 | real(wp) :: dum(3),rx,ry,rz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:22: + 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: - 168 | real(wp) :: x,y,z,f,rr,r + 346 | real(wp) :: expterm | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:16: - - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:18: - - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:20: +Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:292:34: - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -[225/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 -../src/intmodes.f90:897:26: + 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +[241/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 +../src/solv/cosmo.f90:835:41: - 897 | pure subroutine cma(nat,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:275:18: + 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: - 275 | integer :: i,j,k,m,nm,ntot,mm + 810 | real(wp) rcutn2, srcut2 | 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: +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:719:29: - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + 719 | integer :: iat, ig, ii, c1, c2, cr | 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: +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:719:33: - 37 | integer k,j,kl,l,lend,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:36:16: + 719 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:719:37: - 36 | real(wp) norm - | 1 -Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[226/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 -[227/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 -[228/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 -[229/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 -[230/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 -[231/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 -[232/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer.f90.o -c ../src/io/writer.f90 -../src/io/writer.f90:36:66: + 719 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:722:69: - 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) - | 1 -Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] -[233/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 -[234/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 -[235/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 -../src/solv/gbsa.f90:1136:18: + 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) + | 1 +Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:720:18: - 1136 | integer :: i,j + 720 | real(wp) :: fep | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:17: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:26: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:45: +Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:722:59: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:33: + 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) + | 1 +Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:44: - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:48: + 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: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 -Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:33: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:20: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:30: +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:52: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:36: + 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: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1 -Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:42: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:20: - - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:22: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:25: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:24: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:29: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:17: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:21: +Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:40: - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:28: + 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: - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:15: + 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: - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:17: + 647 | real(wp) :: tol, r_norm + | 1 +Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:650:47: - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:19: + 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:650:59: - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1092:16: + 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:549:44: - 1092 | integer :: kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:23: + 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: - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:52: + 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: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:17: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:22: - - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:24: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:28: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:20: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:20: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1033:40: +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:549:40: - 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) + 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:1012:26: +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:550:26: - 1012 | real(wp) :: hbed, dhbed + 550 | real(wp) :: tol, r_norm | 1 -Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:24: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1012:19: - - 1012 | real(wp) :: hbed, dhbed - | 1 -Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:17: - - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1015:16: - - 1015 | integer :: j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:22: - - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1013:34: - - 1013 | real(wp) :: smaxd, sasad, sasaw - | 1 -Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:18: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:36: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:32: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:28: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:23: - - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:18: - - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:932:49: - - 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:948:18: - - 948 | real(wp) rcutn2, lrcut2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:851:18: +Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:553:59: - 851 | real(wp) rcutn2, lrcut2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:603:32: + 553 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:401:27: - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:37: + 401 | real(wp) :: xx(1), esolv, keps + | 1 +Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:374:37: - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:52: +../src/solv/cosmo.f90:374:52: - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:35: +../src/solv/cosmo.f90:401:20: - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:45: + 401 | real(wp) :: xx(1), esolv, keps + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:374:42: - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:30: + 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: - 528 | subroutine getEnergy(self, env, qat, qsh, energy) + 347 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:40: +../src/solv/cosmo.f90:347:35: - 528 | subroutine getEnergy(self, env, qat, qsh, energy) + 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/gbsa.f90:498:29: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:39: +../src/solv/cosmo.f90:289:39: - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:64: +../src/solv/cosmo.f90:289:64: - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:34: +../src/solv/cosmo.f90:247:27: - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 + 247 | subroutine update(self, env, num, xyz) + | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:39: +../src/solv/cosmo.f90:247:32: - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 + 247 | subroutine update(self, env, num, xyz) + | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:44: - - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:220:29: - - 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[236/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coffee.f90.o -c ../src/coffee.f90 -[237/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_param.f90.o -c ../src/docking/param.f90 -../src/docking/param.f90:1016:41: - - 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:997:20: +[242/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_geosum.f90.o -c ../src/geosum.f90 +../src/geosum.f90:34:22: - 997 | integer :: iat, i, j - | 1 + 34 | integer nm,ij,m,iat,jat, nsel + | 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: +../src/geosum.f90:34:16: - 971 | real(wp) :: r, tr, xi(3), cntmp - | 1 -Warning: Unused variable ‘cntmp’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:971:19: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:28: - 971 | real(wp) :: r, tr, xi(3), cntmp - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:899:29: + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:35:26: - 899 | & lmo1, lmo2, rlmo1, rlmo2) - | 1 -Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:899:35: + 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:26: - 899 | & lmo1, lmo2, rlmo1, rlmo2) - | 1 -Warning: Unused dummy argument ‘lmo2’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:710:18: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:34: - 710 | integer :: i, j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:577:18: + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:13: - 577 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:564:18: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:20: - 564 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:327:59: + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:24: - 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: + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:28: - 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] -[238/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] +[243/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 ../src/disp/dftd3.f90:745:60: 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik @@ -6349,213 +6465,71 @@ 884 | elemental function pair_scale(iat, jat) result(scale) Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[239/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 -../src/lbfgs_anc/lbfgs.f90:161:25: - - 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) - | 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] -[240/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 -../src/type/coulomb.f90:177:21: - - 177 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[241/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 -../src/xtb/repulsion.F90:186:41: - - 186 | real(wp) :: alpha, zeff, kExp, cutoff2 - | 1 -Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[242/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 -[243/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 -[244/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 -../src/solv/cosmo.f90:835:41: - - 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:810:18: - - 810 | real(wp) rcutn2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:719:29: - - 719 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:719:33: +[244/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 +../src/gfnff/neighbor.f90:596:33: - 719 | integer :: iat, ig, ii, c1, c2, cr + 596 | integer :: i,j,s,k,kk, lin | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:719:37: +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:595:37: - 719 | integer :: iat, ig, ii, c1, c2, cr + 595 | integer :: trVecInt2(3,iTrDim) | 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: +Warning: Unused variable ‘trvecint2’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:547:48: - 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr + 547 | integer :: k, l, iTrdum, sizenb, sizeindx, jdum | 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: +Warning: Unused variable ‘sizeindx’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:515:20: - 401 | real(wp) :: xx(1), esolv, keps + 515 | integer :: j,k,iTr,counter,counter2 | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:374:42: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:387:21: - 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: + 387 | integer :: indx + | 1 +Warning: Unused variable ‘indx’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:107:36: - 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: + 107 | subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param) + | 1 +Warning: Unused dummy argument ‘rab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/neighbor.f90:583:4: - 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: + 583 | function vecNorm(vector) result(vectorNorm) + | ^ +Warning: ‘vecnorm’ defined but not used [-Wunused-function] +../src/gfnff/neighbor.f90:306:17: - 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: + 306 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then + | ^ +Warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] +../src/gfnff/neighbor.f90:154:20: - 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: + 154 | real(wp) :: sh + | ^ +note: ‘sh’ was declared here +[245/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 +../src/type/anc.f90:500:89: - 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: + 20 | use xtb_mctc_blas + | 2 +...... + 500 | call dgemv('t',self%n3,self%nvar,1.0_wp,self%B,self%n3,array_form,1,0.0_wp,g_normal,1) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/type/anc.f90:461:15: - 247 | subroutine update(self, env, num, xyz) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:247:32: + 461 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:302:30: - 247 | subroutine update(self, env, num, xyz) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[245/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_data.f90.o -c ../src/iff/data.f90 + 302 | subroutine generate_anc_packed(self,xyz,hess,pr) + | ^ +Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] [246/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 ../src/solv/cpx.F90:115:31: @@ -6622,578 +6596,68 @@ 55 | subroutine setup_cpcmx(self, env, solvent) | 1 Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -[247/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 -../src/type/anc.f90:500:89: - - 20 | use xtb_mctc_blas - | 2 -...... - 500 | call dgemv('t',self%n3,self%nvar,1.0_wp,self%B,self%n3,array_form,1,0.0_wp,g_normal,1) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/type/anc.f90:461:15: - - 461 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:302:30: - - 302 | subroutine generate_anc_packed(self,xyz,hess,pr) - | ^ -Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[248/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_data.f90.o -c ../src/type/data.f90 -[249/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o -c ../src/tblite/mapping.F90 -../src/tblite/mapping.F90:64:54: - - 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/mapping.F90:64:49: - - 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/mapping.F90:153:34: - - 153 | subroutine feature_not_implemented(env) - | ^ -Warning: ‘feature_not_implemented’ defined but not used [-Wunused-function] -[250/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 -[251/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 -../src/gfnff/neighbor.f90:596:33: - - 596 | integer :: i,j,s,k,kk, lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:595:37: - - 595 | integer :: trVecInt2(3,iTrDim) - | 1 -Warning: Unused variable ‘trvecint2’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:547:48: - - 547 | integer :: k, l, iTrdum, sizenb, sizeindx, jdum - | 1 -Warning: Unused variable ‘sizeindx’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:515:20: - - 515 | integer :: j,k,iTr,counter,counter2 - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:387:21: - - 387 | integer :: indx - | 1 -Warning: Unused variable ‘indx’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:107:36: - - 107 | subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param) - | 1 -Warning: Unused dummy argument ‘rab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/neighbor.f90:583:4: - - 583 | function vecNorm(vector) result(vectorNorm) - | ^ -Warning: ‘vecnorm’ defined but not used [-Wunused-function] -../src/gfnff/neighbor.f90:306:17: - - 306 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then - | ^ -Warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] -../src/gfnff/neighbor.f90:154:20: - - 154 | real(wp) :: sh - | ^ -note: ‘sh’ was declared here -[252/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 -../src/generate_wsc.f90:32:24: - - 32 | integer :: ii,jj,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[253/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 -../src/iff/iff_energy.f90:979:63: - - 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:979:56: - - 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:35: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:39: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:877:68: - - 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) - | 1 -Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:892:21: - - 892 | integer :: i, j, iat, counter - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:877:63: - - 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) - | 1 -Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:894:23: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:47: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:895:35: - - 895 | real(wp) :: R06, R08, dc6, t6, t8 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:895:39: - - 895 | real(wp) :: R06, R08, dc6, t6, t8 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:58: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:732:26: - - 732 | integer :: i, j, ati, atj - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:732:31: - - 732 | integer :: i, j, ati, atj - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:48: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘jij12’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:55: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘jij21’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:65: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:59: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:731:56: - - 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac - | 1 -Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:731:65: - - 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:730:63: - - 730 | real(wp) :: coup1, coup2, u0, u12, u21, ex, ex1, ex2, tmp, scal, expo - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:687:25: - - 687 | real(wp) :: apb, fn, s, e1, e2, c1, c2 - | 1 -Warning: Unused variable ‘fn’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:611:21: - - 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 - | 1 -Warning: Unused variable ‘apb’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:611:25: - - 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:611:67: - - 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:612:21: - - 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd - | 1 -Warning: Unused variable ‘vv1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:612:26: +[247/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 +../src/intmodes.f90:897:26: - 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd + 897 | pure subroutine cma(nat,at,xyz,sum3) | 1 -Warning: Unused variable ‘vv2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:428:59: - - 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& - | 1 -Warning: Unused dummy argument ‘alpab’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:449:22: - - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:449:28: - - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:449:34: - - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr3’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:446:21: - - 446 | integer :: i, j, k, i1, i2, ij - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:446:24: - - 446 | integer :: i, j, k, i1, i2, ij - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:427:31: - - 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& - | 1 -Warning: Unused dummy argument ‘nl1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:427:36: - - 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& - | 1 -Warning: Unused dummy argument ‘nl2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:447:38: - - 447 | real(wp) :: rab, rabd, r2, onedr, dum, dum2, oner - | 1 -Warning: Unused variable ‘onedr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:428:63: - - 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& - | 1 -Warning: Unused dummy argument ‘r0’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:385:21: - - 385 | logical :: echo - | 1 -Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:36: - - 387 | integer :: i, k, ii, j, jj, i0 - | 1 -Warning: Unused variable ‘i0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:28: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:275:18: - 387 | integer :: i, k, ii, j, jj, i0 - | 1 + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:32: - - 387 | integer :: i, k, ii, j, jj, i0 - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:21: - - 387 | integer :: i, k, ii, j, jj, i0 - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:386:19: - - 386 | logical :: lp - | 1 -Warning: Unused variable ‘lp’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:20: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:35:44: - - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& - | 1 -Warning: Unused dummy argument ‘alp1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:35:50: - - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& - | 1 -Warning: Unused dummy argument ‘alp2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:75:26: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:35: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:24: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:78:27: - - 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:29: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:28: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:78:42: - - 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees - | 1 -Warning: Unused variable ‘cl2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:35:33: +../src/intmodes.f90:275:33: - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + 275 | integer :: i,j,k,m,nm,ntot,mm | 1 -Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:35:38: - - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& - | 1 -Warning: Unused dummy argument ‘cn2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:75:68: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘dhrrho’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:74: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘dzpve’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:51: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:46: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘er2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:30: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:79: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘freq’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:51: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:73:62: - - 73 | real(wp) :: ed,es,ep,esl,ei,eabc,ect,ep2,esph,eadd,gborn,gsolv,dgrrho - | 1 -Warning: Unused variable ‘gborn’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:78:53: - - 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees - | 1 -Warning: Unused variable ‘h’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:45: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:93:32: - - 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter - | 1 -Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:95:33: +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:264:33: - 95 | logical :: linear, ATM, ijh, ijx + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& | 1 -Warning: Unused variable ‘ijh’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:95:38: - - 95 | logical :: linear, ATM, ijh, ijx - | 1 -Warning: Unused variable ‘ijx’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:93:36: - - 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter - | 1 -Warning: Unused variable ‘j2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:95:23: - - 95 | logical :: linear, ATM, ijh, ijx - | 1 -Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:93:50: - - 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter - | 1 -Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:80:70: - - 80 | real(wp) :: r2ab(n2, n1), r0tmp(n2, n1), r0tmp2(n2, n1), r, oner, sab(n2, n1) - | 1 -Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:96:32: - - 96 | character(len=4) :: pgroup - | 1 -Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:48: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘qt1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:53: +Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:264:40: - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘qt2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:20: + 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: - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:21: + 276 | real(wp) :: r,sum3(3),one + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:106:21: - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + 106 | subroutine bzmat(n,at,xyzin,bmat) | 1 -Warning: Unused variable ‘r06’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:23: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:117:23: - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:77:68: - - 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 - | 1 -Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:77:74: - - 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 - | 1 -Warning: Unused variable ‘sum2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:68: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:58: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘symnum’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:39: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:43: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:77:56: - - 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:59: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:58: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:39: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:62: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:890:46: - - 890 | real(wp),allocatable :: rab_solu_solv(:) - | ^ -Warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_energy.f90:157:63: - - 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang - | ^ -Warning: ‘rab_solu_solv.offset’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_energy.f90:83:48: - - 83 | real(wp),allocatable :: rab_solu_solv(:,:) - | ^ -note: ‘rab_solu_solv.offset’ was declared here -../src/iff/iff_energy.f90:157:63: +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:29: - 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang - | ^ -Warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_energy.f90:83:48: + 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: - 83 | real(wp),allocatable :: rab_solu_solv(:,:) - | ^ -note: ‘rab_solu_solv.dim[0].ubound’ was declared here -../src/iff/iff_energy.f90:341:40: + 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: - 341 | & + (directedset%val(1)/2)) - | ^ -Warning: ‘rab_solu_solv.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_energy.f90:83:48: + 37 | integer k,j,kl,l,lend,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:36:16: - 83 | real(wp),allocatable :: rab_solu_solv(:,:) - | ^ -note: ‘rab_solu_solv.dim[1].ubound’ was declared here -[254/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 -[255/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 + 36 | real(wp) norm + | 1 +Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] +[248/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 ../src/gfnff/gdisp0.f90:1072:60: 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik @@ -7364,401 +6828,60 @@ 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) | ^ Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[256/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 -../src/disp/ncoord.f90:1041:34: - - 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 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] -[257/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 -../src/coulomb/gaussian.f90:145:21: - - 145 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[258/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_topology.f90.o -c ../src/topology.f90 -../src/topology.f90:137:17: - - 137 | integer :: iat, neigh - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -[259/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 -[260/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 -../src/wrmodef.f90:37:37: - - 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] -[261/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iniq.f90.o -c ../src/iniq.f90 -[262/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 -../src/gfnff/gfnff_param.f90:356:31: - - 356 | subroutine gfnff_set_param(n, gen, param) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -[263/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 -../src/coulomb/klopmanohno.f90:198:21: - - 198 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[264/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 -../src/constrain_param.f90:1569:19: - - 1569 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1567:18: - - 1567 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1568:19: - - 1568 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1570:19: - - 1570 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:40: +[249/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 +../src/metadynamic.f90:195:41: - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 + 195 | subroutine set_metadynamic(metavar,nat,at,xyz) + | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1535:19: - - 1535 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1538:16: - - 1538 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:46: - - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1538:18: - - 1538 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1536:19: - - 1536 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1537:24: - - 1537 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1537:30: - - 1537 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:50: - - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1426:20: - - 1426 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1408:51: - - 1408 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1361:38: +../src/metadynamic.f90:113:39: - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1377:19: - - 1377 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1381:16: - - 1381 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1361:44: - - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1381:18: - - 1381 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1378:19: - - 1378 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1379:20: +../src/metadynamic.f90:113:43: - 1379 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1361:48: + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:91:46: - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 + 91 | subroutine load_metadynamic(metavar,nat,at,xyz) + | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1314:41: +../src/metadynamic.f90:21:37: - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 + 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) + | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1330:19: - - 1330 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1334:16: - - 1334 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1314:47: - - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1334:18: +../src/metadynamic.f90:36:18: - 1334 | integer :: i,j + 36 | integer :: i,j,k,iref,iat | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1331:19: - - 1331 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1332:20: - - 1332 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1314:51: - - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1243:19: - - 1243 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1245:34: - - 1245 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1229:48: - - 1229 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1151:39: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1164:19: - - 1164 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1151:45: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1165:19: - - 1165 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1151:49: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:963:29: - - 963 | real(wp) :: ddum,darray(3),min_z,max_z - | 1 -Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:949:44: - - 949 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:964:19: - - 964 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:860:19: - - 860 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:408:20: - - 408 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:293:19: - - 293 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:288:16: - - 288 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:291:20: +../src/metadynamic.f90:36:20: - 291 | integer :: nlist + 36 | integer :: i,j,k,iref,iat | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:272:47: - - 272 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:125:19: - - 125 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:120:15: - - 120 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:122:16: - - 122 | integer :: ic - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:123:16: - - 123 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:116:38: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:141:46: - 116 | character(len=:),allocatable :: key - | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:118:42: + 141 | open(unit, file=metavar%fname, iostat=stat) + | ^ +Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] +../src/metadynamic.f90:126:40: - 118 | character(len=:),allocatable :: newname - | 1 -Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:117:38: + 126 | integer :: ii, nn, mm, cc, stat, unit + | ^ +note: ‘unit’ declared here +[250/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 +../src/type/coulomb.f90:177:21: - 117 | character(len=:),allocatable :: val - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[265/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f + 177 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[251/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iniq.f90.o -c ../src/iniq.f90 +[252/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f ../src/disp/dftd3.f:345:4: 345 | 999 continue @@ -8454,7 +7577,221 @@ 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[266/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constr.f90.o -c ../src/constr.f90 +[253/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 +../src/sphereparam.f90:838:24: + + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:838:35: + + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:838:38: + + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:789:24: + + 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:789:38: + + 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:684:39: + + 684 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:650:40: + + 650 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:616:40: + + 616 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:559:47: + + 559 | subroutine logfermi_cavity_sandwich_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:503:47: + + 503 | subroutine logfermi_cavity_sandwich_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:450:46: + + 450 | subroutine logfermi_cavity_sandwich_all(nat,at,xyz,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:417:37: + + 417 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:381:38: + + 381 | subroutine logfermi_cavity_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:345:38: + + 345 | subroutine logfermi_cavity_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:161:28: + + 161 | subroutine getsphererad(n,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:167:21: + + 167 | real(wp) :: dum(3),rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:22: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:16: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:18: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:20: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +[254/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 +../src/main/geometry.f90:131:16: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:18: + + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:19: + + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:24: + + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:18: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:22: + + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:20: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:22: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:24: + + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:149:25: + + 149 | real(wp) :: moments(3) + | 1 +Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:18: + + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:23: + + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:462:29: + + 462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/main/geometry.f90:290:18: + + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:290:23: + + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:419:27: + + 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[255/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 +../src/gfnff/gfnff_param.f90:356:31: + + 356 | subroutine gfnff_set_param(n, gen, param) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +[256/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 +../src/pocketscan.f90:120:30: + + 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/pocketscan.f90:243:16: + + 243 | integer i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:234:30: + + 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/pocketscan.f90:32:20: + + 32 | character*2 dummy + | 1 +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:28:22: + + 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[257/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constr.f90.o -c ../src/constr.f90 ../src/constr.f90:174:13: 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 @@ -8580,147 +7917,1395 @@ 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^ note: ‘d2jk’ was declared here -[267/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 -../src/main/geometry.f90:131:16: +[258/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_header.f90.o -c ../src/header.f90 +[259/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_restart.f90.o -c ../src/restart.f90 +../src/restart.f90:203:32: - 131 | integer :: i,j,k,l,m + 203 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:182:27: + + 182 | subroutine writeRestart(env,wfx,fname,gfn_method) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:107:19: + + 107 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/restart.f90:33:41: + + 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:47:19: + + 47 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[260/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 +../src/coulomb/gaussian.f90:145:21: + + 145 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[261/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 +../src/coulomb/klopmanohno.f90:198:21: + + 198 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[262/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 +[263/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_topology.f90.o -c ../src/topology.f90 +../src/topology.f90:137:17: + + 137 | integer :: iat, neigh + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +[264/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 +../src/zmatpr.f90:29:17: + + 29 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[265/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 +[266/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 +../src/iff/iff_energy.f90:979:63: + + 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:979:56: + + 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:35: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:39: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:877:68: + + 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) + | 1 +Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:892:21: + + 892 | integer :: i, j, iat, counter + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:877:63: + + 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) + | 1 +Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:894:23: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:47: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:895:35: + + 895 | real(wp) :: R06, R08, dc6, t6, t8 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:895:39: + + 895 | real(wp) :: R06, R08, dc6, t6, t8 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:58: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:732:26: + + 732 | integer :: i, j, ati, atj + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:732:31: + + 732 | integer :: i, j, ati, atj + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:48: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘jij12’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:55: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘jij21’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:65: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:59: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:731:56: + + 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac + | 1 +Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:731:65: + + 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:730:63: + + 730 | real(wp) :: coup1, coup2, u0, u12, u21, ex, ex1, ex2, tmp, scal, expo + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:687:25: + + 687 | real(wp) :: apb, fn, s, e1, e2, c1, c2 + | 1 +Warning: Unused variable ‘fn’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:611:21: + + 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 + | 1 +Warning: Unused variable ‘apb’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:611:25: + + 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:611:67: + + 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:612:21: + + 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd + | 1 +Warning: Unused variable ‘vv1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:612:26: + + 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd + | 1 +Warning: Unused variable ‘vv2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:428:59: + + 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& + | 1 +Warning: Unused dummy argument ‘alpab’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:449:22: + + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:449:28: + + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:449:34: + + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr3’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:446:21: + + 446 | integer :: i, j, k, i1, i2, ij + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:446:24: + + 446 | integer :: i, j, k, i1, i2, ij + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:427:31: + + 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& + | 1 +Warning: Unused dummy argument ‘nl1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:427:36: + + 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& + | 1 +Warning: Unused dummy argument ‘nl2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:447:38: + + 447 | real(wp) :: rab, rabd, r2, onedr, dum, dum2, oner + | 1 +Warning: Unused variable ‘onedr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:428:63: + + 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& + | 1 +Warning: Unused dummy argument ‘r0’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:385:21: + + 385 | logical :: echo + | 1 +Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:36: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘i0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:28: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:32: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:21: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:386:19: + + 386 | logical :: lp + | 1 +Warning: Unused variable ‘lp’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:20: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:35:44: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘alp1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:35:50: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘alp2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:75:26: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:35: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:24: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:78:27: + + 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:29: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:28: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:78:42: + + 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees + | 1 +Warning: Unused variable ‘cl2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:35:33: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:35:38: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘cn2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:75:68: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘dhrrho’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:74: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘dzpve’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:51: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:46: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘er2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:30: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:79: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘freq’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:51: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:73:62: + + 73 | real(wp) :: ed,es,ep,esl,ei,eabc,ect,ep2,esph,eadd,gborn,gsolv,dgrrho + | 1 +Warning: Unused variable ‘gborn’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:78:53: + + 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees + | 1 +Warning: Unused variable ‘h’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:45: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:93:32: + + 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter + | 1 +Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:95:33: + + 95 | logical :: linear, ATM, ijh, ijx + | 1 +Warning: Unused variable ‘ijh’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:95:38: + + 95 | logical :: linear, ATM, ijh, ijx + | 1 +Warning: Unused variable ‘ijx’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:93:36: + + 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter + | 1 +Warning: Unused variable ‘j2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:95:23: + + 95 | logical :: linear, ATM, ijh, ijx + | 1 +Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:93:50: + + 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter + | 1 +Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:80:70: + + 80 | real(wp) :: r2ab(n2, n1), r0tmp(n2, n1), r0tmp2(n2, n1), r, oner, sab(n2, n1) + | 1 +Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:96:32: + + 96 | character(len=4) :: pgroup + | 1 +Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:48: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘qt1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:53: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘qt2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:20: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:21: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘r06’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:23: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:77:68: + + 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 + | 1 +Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:77:74: + + 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 + | 1 +Warning: Unused variable ‘sum2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:68: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:58: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘symnum’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:39: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:43: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:77:56: + + 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:59: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:58: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:39: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:62: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:890:46: + + 890 | real(wp),allocatable :: rab_solu_solv(:) + | ^ +Warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_energy.f90:157:63: + + 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang + | ^ +Warning: ‘rab_solu_solv.offset’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_energy.f90:83:48: + + 83 | real(wp),allocatable :: rab_solu_solv(:,:) + | ^ +note: ‘rab_solu_solv.offset’ was declared here +../src/iff/iff_energy.f90:157:63: + + 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang + | ^ +Warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_energy.f90:83:48: + + 83 | real(wp),allocatable :: rab_solu_solv(:,:) + | ^ +note: ‘rab_solu_solv.dim[0].ubound’ was declared here +../src/iff/iff_energy.f90:341:40: + + 341 | & + (directedset%val(1)/2)) + | ^ +Warning: ‘rab_solu_solv.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_energy.f90:83:48: + + 83 | real(wp),allocatable :: rab_solu_solv(:,:) + | ^ +note: ‘rab_solu_solv.dim[1].ubound’ was declared here +[267/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[268/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 +[269/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 +../src/solv/model.f90:187:19: + + 187 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[270/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 +../src/wrmodef.f90:37:37: + + 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] +[271/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 +../src/constrain_param.f90:1569:19: + + 1569 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1567:18: + + 1567 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1568:19: + + 1568 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1570:19: + + 1570 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:40: + + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1535:19: + + 1535 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1538:16: + + 1538 | integer :: i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:18: +../src/constrain_param.f90:1523:46: - 132 | integer :: iat,jat + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1538:18: + + 1538 | integer :: i,j | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:19: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1536:19: - 133 | integer :: imax,imin + 1536 | logical :: ldum | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:24: +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1537:24: - 133 | integer :: imax,imin + 1537 | integer :: list(nat),nlist | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:18: +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1537:30: - 131 | integer :: i,j,k,l,m + 1537 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:50: + + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1426:20: + + 1426 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1408:51: + + 1408 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1361:38: + + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1377:19: + + 1377 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1381:16: + + 1381 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1361:44: + + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1381:18: + + 1381 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:22: +../src/constrain_param.f90:1378:19: - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:20: + 1378 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1379:20: - 131 | integer :: i,j,k,l,m + 1379 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1361:48: + + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1314:41: + + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1330:19: + + 1330 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1334:16: + + 1334 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1314:47: + + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1334:18: + + 1334 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1331:19: + + 1331 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1332:20: + + 1332 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1314:51: + + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1243:19: + + 1243 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1245:34: + + 1245 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1229:48: + + 1229 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1151:39: + + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1164:19: + + 1164 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1151:45: + + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1165:19: + + 1165 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1151:49: + + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:963:29: + + 963 | real(wp) :: ddum,darray(3),min_z,max_z + | 1 +Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:949:44: + + 949 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:964:19: + + 964 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:860:19: + + 860 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:408:20: + + 408 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:293:19: + + 293 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:288:16: + + 288 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:291:20: + + 291 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:272:47: + + 272 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:125:19: + + 125 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:120:15: + + 120 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:122:16: + + 122 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:123:16: + + 123 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:116:38: + + 116 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:118:42: + + 118 | character(len=:),allocatable :: newname + | 1 +Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:117:38: + + 117 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +[272/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 +../src/eeq_model.f90:1078:18: + + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1087:17: + + 1087 | real(wp) :: cf ! convergence factor + | 1 +Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1068:41: + + 1068 | real(wp),allocatable :: dAmatdL(:,:,:) + | 1 +Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:36: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1078:27: + + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1070:41: + + 1070 | real(wp),allocatable :: dXvecdL(:,:,:) + | 1 +Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:35: + + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:20: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:20: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:27: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:20: + + 1075 | integer :: i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:22: +../src/eeq_model.f90:1075:22: - 131 | integer :: i,j,k,l,m + 1075 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:24: +../src/eeq_model.f90:1076:16: - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:149:25: + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:26: - 149 | real(wp) :: moments(3) - | 1 -Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:18: + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:29: - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:23: + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1089:36: - 323 | integer :: imax,imin + 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 ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:462:29: +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:27: - 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: + 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: - 290 | integer :: imax,imin + 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 ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:290:23: +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:36: - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:419:27: + 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: - 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) + 735 | real(wp) :: arg,tmp,dtmp | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[268/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_header.f90.o -c ../src/header.f90 -[269/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 -../src/pocketscan.f90:120:30: +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:20: - 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/pocketscan.f90:243:16: + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:20: - 243 | integer i,j,k - | 1 + 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/pocketscan.f90:234:30: +../src/eeq_model.f90:732:22: - 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/pocketscan.f90:32:20: + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:16: - 32 | character*2 dummy + 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 ‘dummy’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:28:22: +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:383:27: - 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout + 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 ‘j’ declared at (1) [-Wunused-variable] -[270/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 -../src/solv/model.f90:187:19: +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:17: - 187 | logical :: exist + 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 ‘exist’ declared at (1) [-Wunused-variable] -[271/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_restart.f90.o -c ../src/restart.f90 -../src/restart.f90:203:32: +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:17: - 203 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:182:27: + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:20: - 182 | subroutine writeRestart(env,wfx,fname,gfn_method) + 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 dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:107:19: +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:32: - 107 | logical :: exist + 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] +[273/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 +../src/disp/dftd4.F90:2124:51: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:17: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:28: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:79: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:57: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:22: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:70: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:75: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:63: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:34: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:40: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:46: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:72: + + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:53: + + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1785:53: + + 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1545:60: + + 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:871:31: + + 871 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:859:42: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:859:46: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:869:26: + + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:869:22: + + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:826:19: + + 826 | real(wp) :: qmod,iz | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/restart.f90:33:41: +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:740:19: - 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:47:19: + 740 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:652:40: - 47 | logical :: exist + 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) + | 1 +Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:665:57: + + 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:595:31: + + 595 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:582:38: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:582:42: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:593:26: + + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:593:22: + + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:30: + + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:36: + + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:278:21: + + 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) + | 1 +Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:296:27: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:296:34: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:298:19: + + 298 | real(wp) :: qmod,oth,iz | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[272/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_set_module.f90.o -c ../src/set_module.f90 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:277:40: + + 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:62:28: + + 62 | integer :: cncount(0:18) + | 1 +Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:26: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:40: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:31: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +[274/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 +../src/xtb/dispersion.f90:80:34: + + 80 | integer, allocatable :: itbl(:) + | 1 +Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] +[275/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 +../src/type/calculator.f90:179:66: + + 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 +[276/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_set_module.f90.o -c ../src/set_module.f90 ../src/set_module.f90:2636:19: 2636 | real(wp) :: ddum @@ -9086,7 +9671,59 @@ 437 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[273/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 +[277/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_single.f90.o -c ../src/single.f90 +../src/single.f90:43:50: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:16: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:46: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:24: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/single.f90:48:24: + + 48 | type(tb_pcem) :: pcem + | 1 +Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] +[278/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 +../src/xtb/gfn2.f90:878:27: + + 878 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:818:17: + + 818 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:33: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:27: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:819:27: + + 819 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[279/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 ../src/rdcoord2.f90:286:20: 286 | logical :: exist @@ -9102,7 +9739,8 @@ 41 | integer :: j,k,ich,cs,cf,ncheck | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[274/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 +[280/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_vertical.f90.o -c ../src/vertical.f90 +[281/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 ../src/iff/iff_lmo.f90:560:35: 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH @@ -9228,146 +9866,7 @@ 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ note: ‘xl2’ was declared here -[275/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 -../src/docking/set_module.f90:331:22: - - 331 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:329:21: - - 329 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:330:22: - - 330 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:332:22: - - 332 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:242:19: - - 242 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:245:23: - - 245 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:230:55: - - 230 | subroutine set_directed(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/docking/set_module.f90:218:18: - - 218 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:171:21: - - 171 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:174:22: - - 174 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -[276/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 -../src/type/calculator.f90:179:66: - - 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 -[277/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_single.f90.o -c ../src/single.f90 -../src/single.f90:43:50: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:16: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:46: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:24: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/single.f90:48:24: - - 48 | type(tb_pcem) :: pcem - | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[278/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_vertical.f90.o -c ../src/vertical.f90 -[279/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 +[282/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 ../src/ptb/calculator.F90:185:45: 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & @@ -9443,631 +9942,89 @@ 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) | 1 Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] -[280/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 -../src/eeq_model.f90:1078:18: +[283/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 +../src/xtb/gfn0.f90:792:22: - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1087:17: + 792 | integer :: iZp, iSh + | 1 +Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:792:17: - 1087 | real(wp) :: cf ! convergence factor + 792 | integer :: iZp, iSh | 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: +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:33: - 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: + 791 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:27: - 1078 | real(wp) :: arg,tmp,dtmp + 791 | integer :: mShell, nPrim, lAng | 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: +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:793:27: - 1077 | real(wp) :: gamij,gamij2 + 793 | logical :: valShell(0:3) | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:20: +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:767:35: - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:22: + 767 | subroutine initCoulomb(self, nShell) + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +[284/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 +../src/docking/set_module.f90:331:22: - 1075 | integer :: i,j,k,l + 331 | real(wp) :: ddum | 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: +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:329:21: - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:22: + 329 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:330:22: - 732 | integer :: i,j,k,l + 330 | integer :: idum | 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: +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:332:22: - 381 | integer :: i,j,k,l + 332 | logical :: ldum | 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: +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:242:19: - 247 | real(wp) :: t(3) + 242 | integer :: i | 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] -[281/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 -../src/extern/turbomole.f90:562:40: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:46: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:76: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:23: +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:245:23: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + 245 | integer :: nlist | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:52: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:36: - - 547 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:25: - - 547 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:469:32: - - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:35: - - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:38: - - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:212:26: - - 212 | character(len=255) atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:180:88: - - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:46: - - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:52: - - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:112:19: - - 112 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:116:19: - - 116 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:113:25: - - 113 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:85:63: - - 85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:504:6: - - 504 | if(nl.lt.2)then - | ^ -Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/turbomole.f90:467:26: - - 467 | integer n, iunit, i, nl, j, nn - | ^ -note: ‘nl’ was declared here -[282/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 -../src/model_hessian.f90:2215:4: - - 2215 | 777 Do kAtom = 1, nAtoms - | 1 -Warning: Label 777 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2650:3: - - 2650 | 444 Continue - | 1 -Warning: Label 444 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2502:3: - - 2502 | 20 Continue - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2279:3: - - 2279 | 10 Continue - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2282:2: - - 2282 | 5 Continue - | 1 -Warning: Label 5 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:1817:17: - - 1817 | real(wp) :: es,expterm,erfterm - | 1 -Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1790:45: - - 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES - | 1 -Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1818:19: - - 1818 | real(wp) :: htmp,rxr(3,3) - | 1 -Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1812:22: - - 1812 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1816:21: - - 1816 | real(wp) :: lambda - | 1 -Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:21: - - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:24: - - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1832:34: - - 1832 | real(wp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1815:27: - - 1815 | real(wp) :: arg,arg2,tmp,dtmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1589:21: - - 1589 | real(wp) :: rij(3),rij1,brij(3,2) - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1590:21: - - 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1591:21: - - 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1325:19: - - 1325 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1194:19: - - 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1193:35: - - 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:979:20: - - 979 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:593:19: - - 593 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:19: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:24: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:29: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:34: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:469:30: - - 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij - | 1 -Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:470:30: - - 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk - | 1 -Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:471:30: - - 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl - | 1 -Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:473:19: - - 473 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:472:35: - - 472 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:264:20: - - 264 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:3155:38: - - 3155 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) - | 1 -Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] -../src/model_hessian.f90:2133:21: - - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & - | 1 -Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2133:27: - - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2134:24: +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:230:55: - 2134 | & vdw(3,3), dr(3) - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:18: + 230 | subroutine set_directed(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/docking/set_module.f90:218:18: - 2135 | integer kxyz, lxyz + 218 | integer :: i | 1 -Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:24: - - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:494:19: - - 494 | if (ij.le.kl) cycle torsion_lAt - | ^ -Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] -../src/model_hessian.f90:464:34: - - 464 | integer :: i,j,k,l,ic,jc,ij,kl - | ^ -note: ‘kl’ was declared here -[283/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 -../src/extern/mopac.f90:361:36: - - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:361:25: - - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:270:42: - - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:297:19: - - 297 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:301:19: - - 301 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:298:25: - - 298 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:270:63: - - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:202:27: +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:171:21: - 202 | real(wp) :: dum(10),edum - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:65:15: + 171 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:174:22: - 65 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[284/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 + 174 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +[285/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 ../src/gfnff/gfnff_ini2.f90:2173:23: 2173 | integer i,j,no,nc,iTr @@ -10568,346 +10525,405 @@ 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^ note: ‘im’ was declared here -[285/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 -../src/disp/dftd4.F90:2124:51: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:17: +[286/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 +../src/gfn_paramset.f90:60:7: - 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: + 60 | use xtb_aoparam, only : kpair + | 1 +Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] +../src/gfn_paramset.f90:47:42: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:79: + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:34: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:57: + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:50: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:22: + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:42: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:70: + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:34: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:75: + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:50: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:63: + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:42: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:34: + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:34: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) | 1 -Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:40: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:46: +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:50: - 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: + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +[287/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 +../src/model_hessian.f90:2215:4: - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:53: + 2215 | 777 Do kAtom = 1, nAtoms + | 1 +Warning: Label 777 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2650:3: - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1785:53: + 2650 | 444 Continue + | 1 +Warning: Label 444 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2502:3: - 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1545:60: + 2502 | 20 Continue + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2279:3: - 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: + 2279 | 10 Continue + | 1 +Warning: Label 10 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2282:2: - 871 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:859:42: + 2282 | 5 Continue + | 1 +Warning: Label 5 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:1817:17: - 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: + 1817 | real(wp) :: es,expterm,erfterm + | 1 +Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1790:45: - 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: + 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES + | 1 +Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1818:19: - 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: + 1818 | real(wp) :: htmp,rxr(3,3) + | 1 +Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1812:22: - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + 1812 | integer :: i,j,k,l | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:826:19: +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1816:21: - 826 | real(wp) :: qmod,iz + 1816 | real(wp) :: lambda + | 1 +Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1819:21: + + 1819 | real(wp) :: rcovij,rr + | 1 +Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1819:24: + + 1819 | real(wp) :: rcovij,rr + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1832:34: + + 1832 | real(wp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1815:27: + + 1815 | real(wp) :: arg,arg2,tmp,dtmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1589:21: + + 1589 | real(wp) :: rij(3),rij1,brij(3,2) + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1590:21: + + 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1591:21: + + 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1325:19: + + 1325 | real(wp) :: beta,tij,tau | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:740:19: +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1194:19: - 740 | real(wp) :: qmod,iz + 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:652:40: +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1193:35: - 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: + 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:979:20: - 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: + 979 | real(wp) :: alpha + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:593:19: - 595 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:582:38: + 593 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:19: + + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:24: + + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:29: - 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: + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:34: - 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: + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:469:30: - 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: + 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij + | 1 +Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:470:30: - 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: + 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk + | 1 +Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:471:30: - 385 | real(wp) :: tmp1, tmp2 + 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:36: +Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:473:19: - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:278:21: + 473 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:472:35: - 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) + 472 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:264:20: + + 264 | real(wp) :: alpha + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:3155:38: + + 3155 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) + | 1 +Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] +../src/model_hessian.f90:2133:21: + + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & | 1 -Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:296:27: +Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2133:27: - 296 | integer :: i,ii,ia,j,jj,ja,k,l + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:296:34: +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2134:24: - 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: + 2134 | & vdw(3,3), dr(3) + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:18: - 298 | real(wp) :: qmod,oth,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:277:40: + 2135 | integer kxyz, lxyz + | 1 +Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:24: - 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: + 2135 | integer kxyz, lxyz + | 1 +Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:494:19: - 62 | integer :: cncount(0:18) - | 1 -Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:26: + 494 | if (ij.le.kl) cycle torsion_lAt + | ^ +Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/model_hessian.f90:464:34: - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:40: + 464 | integer :: i,j,k,l,ic,jc,ij,kl + | ^ +note: ‘kl’ was declared here +[288/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 +../src/extern/turbomole.f90:562:40: - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:31: +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:46: - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[286/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 -../src/extern/driver.f90:271:23: + 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: - 271 | subroutine checkExe(env,name,prog) + 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 ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:36: +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:52: - 255 | subroutine writeInfo(self, unit, mol) + 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/driver.f90:255:25: +../src/extern/turbomole.f90:547:25: - 255 | subroutine writeInfo(self, unit, mol) + 547 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:75:42: +../src/extern/turbomole.f90:469:32: - 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: + 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: - 115 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/driver.f90:75:63: + 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: - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:59:40: + 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: - 59 | subroutine newDriverCalculator(self, env, ext) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:161:71: + 212 | character(len=255) atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:180:88: - 161 | call generateFileName(tmpname, 'xtbdriver', extension, mol%ftype) - | ^ -Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/driver.f90:268:24: + 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: - 268 | end subroutine writeInfo - | ^ -note: ‘.extension’ was declared here -[287/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 -../src/xtb/dispersion.f90:80:34: + 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: - 80 | integer, allocatable :: itbl(:) - | 1 -Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] -[288/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_json.F90.o -c ../src/main/json.F90 -../src/main/json.F90:591:28: + 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 ‘calc’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:45: + 112 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:116:19: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:12: + 116 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:113:25: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:17: + 113 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:85:63: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:36: + 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: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:22: + 504 | if(nl.lt.2)then + | ^ +Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/turbomole.f90:467:26: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:17: + 467 | integer n, iunit, i, nl, j, nn + | ^ +note: ‘nl’ was declared here +[289/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 +../src/extern/mopac.f90:361:36: - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 + 361 | subroutine writeInfo(self, unit, mol) + | 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: +../src/extern/mopac.f90:361:25: - 140 | subroutine write_json_ptb_footer(ijson) - | ^ -Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] -../src/main/json.F90:187:34: + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:270:42: - 187 | subroutine write_json_bondorder(ijson, mol, wfn) - | ^ -Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] -../src/main/json.F90:258:41: + 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: - 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) - | ^ -Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] -[289/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 -../src/xtb/gfn2.f90:878:27: + 297 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:301:19: - 878 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:818:17: + 301 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:298:25: - 818 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:33: + 298 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:270:63: - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:27: + 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: - 817 | integer :: mShell, nPrim, lAng + 202 | real(wp) :: dum(10),edum | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:819:27: +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:65:15: - 819 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] + 65 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] [290/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dynamic.f90.o -c ../src/dynamic.f90 ../src/dynamic.f90:895:0: @@ -11244,428 +11260,53 @@ 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -[292/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 -../src/xtb/gfn0.f90:792:22: - - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:792:17: - - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:33: - - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:27: - - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:793:27: - - 793 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:767:35: - - 767 | subroutine initCoulomb(self, nShell) - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -[293/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 -../src/gfn_paramset.f90:60:7: - - 60 | use xtb_aoparam, only : kpair - | 1 -Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] -../src/gfn_paramset.f90:47:42: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:34: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:50: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:42: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:34: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:50: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:42: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:34: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:50: +[292/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 +../src/extern/driver.f90:271:23: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -[294/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 -../src/extern/orca.f90:741:36: + 271 | subroutine checkExe(env,name,prog) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:255:36: - 741 | subroutine writeInfo(self, unit, mol) + 255 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:670:40: - - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:691:17: - - 691 | integer :: i,j,err - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:694:39: - - 694 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:670:46: - - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:670:76: - - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:670:52: +../src/extern/driver.f90:255:25: - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:561:42: + 255 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:75:42: - 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:600:19: - - 600 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:604:19: - - 604 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:601:25: +../src/extern/driver.f90:115:25: - 601 | 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.f90:561:63: +../src/extern/driver.f90:75:63: - 561 | 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.f90:465:17: - - 465 | integer :: i,j,err, err2 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:469:39: - - 469 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:319:20: - - 319 | function get_mem(env,nThread) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:275:31: - - 275 | integer :: i, nel, mult, etc - | 1 -Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] -[295/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90 -../src/iff/calculator.f90:161:39: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:28: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:34: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:45: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:40: +../src/extern/driver.f90:59:40: - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 59 | subroutine newDriverCalculator(self, env, ext) | 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] -[296/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_hessian.F90.o -c ../src/hessian.F90 -../src/hessian.F90:574:43: - - 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/hessian.F90:574:45: - - 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/hessian.F90:548:11: - - 548 | & env,mol,hbias) - | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:574:19: - - 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/hessian.F90:574:21: - - 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/hessian.F90:574:23: - - 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/hessian.F90:82:24: - - 82 | type(TRestart) :: chk - | 1 -Warning: Unused variable ‘chk’ declared at (1) [-Wunused-variable] -../src/hessian.F90:86:43: - - 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) - | 1 -Warning: Unused variable ‘dipole’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:46: - - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:42: - - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘dumi’ declared at (1) [-Wunused-variable] -../src/hessian.F90:85:19: - - 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘dumj’ declared at (1) [-Wunused-variable] -../src/hessian.F90:73:20: - - 73 | real(wp) :: ebias - | 1 -Warning: Unused variable ‘ebias’ declared at (1) [-Wunused-variable] -../src/hessian.F90:72:18: - - 72 | real(wp) :: eel - | 1 -Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] -../src/hessian.F90:120:17: - - 120 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/hessian.F90:33:15: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:33:28: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘etot’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:118:16: - - 118 | logical :: ex,rd - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/hessian.F90:121:46: - - 121 | character(len=:),allocatable :: hname,fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/hessian.F90:33:31: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘gr’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:85:59: - - 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] -../src/hessian.F90:85:54: - - 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘hof’ declared at (1) [-Wunused-variable] -../src/hessian.F90:119:17: - - 119 | integer :: ich ! file handle - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/hessian.F90:89:33: - - 89 | integer :: nread,kend,lowmode - | 1 -Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] -../src/hessian.F90:33:23: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:95:20: - - 95 | !$ integer :: nproc - | 1 -Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] -../src/hessian.F90:89:20: - - 89 | integer :: nread,kend,lowmode - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/hessian.F90:88:59: - - 88 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj - | 1 -Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:21: - - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/hessian.F90:88:62: - - 88 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj - | 1 -Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] -../src/hessian.F90:83:33: - - 83 | type(scc_results) :: sccr,sccl - | 1 -Warning: Unused variable ‘sccl’ declared at (1) [-Wunused-variable] -../src/hessian.F90:87:31: - - 87 | real(wp) :: trpol(3),sl(3,3) - | 1 -Warning: Unused variable ‘sl’ declared at (1) [-Wunused-variable] -../src/hessian.F90:86:19: - - 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) - | 1 -Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:37: - - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:34: - - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/hessian.F90:116:26: - - 116 | type(TMolecule) :: tmol - | 1 -Warning: Unused variable ‘tmol’ declared at (1) [-Wunused-variable] -../src/hessian.F90:87:23: - - 87 | real(wp) :: trpol(3),sl(3,3) - | 1 -Warning: Unused variable ‘trpol’ declared at (1) [-Wunused-variable] -../src/hessian.F90:85:26: - - 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/hessian.F90:85:29: - - 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:31: +../src/extern/driver.f90:161:71: - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] -[297/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 -../src/read_gfn_param.f90:30:44: + 161 | call generateFileName(tmpname, 'xtbdriver', extension, mol%ftype) + | ^ +Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/driver.f90:268:24: - 30 | (env, iunit,globpar,xtbData,initialize) - | 1 -Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] -[298/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scc_core.f90.o -c ../src/scc_core.f90 + 268 | end subroutine writeInfo + | ^ +note: ‘.extension’ was declared here +[293/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scc_core.f90.o -c ../src/scc_core.f90 ../src/scc_core.f90:801:8: 801 | H4 = H @@ -12121,7 +11762,63 @@ 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] -[299/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_grad_core.f90.o -c ../src/grad_core.f90 +[294/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_json.F90.o -c ../src/main/json.F90 +../src/main/json.F90:591:28: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 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] +[295/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_grad_core.f90.o -c ../src/grad_core.f90 ../src/grad_core.f90:33:41: 33 | integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/) @@ -12167,13 +11864,69 @@ 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] -[300/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 +[296/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 ../src/gfnff/gfnff_qm.f90:22:26: 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) | 1 Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -[301/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_stm.f.o -c ../src/stm.f +[297/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90 +../src/iff/calculator.f90:161:39: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:28: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:34: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:45: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:40: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:57: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:66: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:70:35: + + 70 | integer, allocatable :: at(:) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:74:43: + + 74 | character(len=:), allocatable :: fnam + | 1 +Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:24: + + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:31: + + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] +[298/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_stm.f.o -c ../src/stm.f ../src/stm.f:226:46: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg @@ -12284,6 +12037,289 @@ 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +[299/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 +../src/read_gfn_param.f90:30:44: + + 30 | (env, iunit,globpar,xtbData,initialize) + | 1 +Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] +[300/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 +../src/extern/orca.f90:741:36: + + 741 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:670:40: + + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:691:17: + + 691 | integer :: i,j,err + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:694:39: + + 694 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:670:46: + + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:670:76: + + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:670:52: + + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:561:42: + + 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:600:19: + + 600 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:604:19: + + 604 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:601:25: + + 601 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:561:63: + + 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:465:17: + + 465 | integer :: i,j,err, err2 + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:469:39: + + 469 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:319:20: + + 319 | function get_mem(env,nThread) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:275:31: + + 275 | integer :: i, nel, mult, etc + | 1 +Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] +[301/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_hessian.F90.o -c ../src/hessian.F90 +../src/hessian.F90:574:43: + + 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/hessian.F90:574:45: + + 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/hessian.F90:548:11: + + 548 | & env,mol,hbias) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:574:19: + + 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/hessian.F90:574:21: + + 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/hessian.F90:574:23: + + 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/hessian.F90:82:24: + + 82 | type(TRestart) :: chk + | 1 +Warning: Unused variable ‘chk’ declared at (1) [-Wunused-variable] +../src/hessian.F90:86:43: + + 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) + | 1 +Warning: Unused variable ‘dipole’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:46: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:42: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘dumi’ declared at (1) [-Wunused-variable] +../src/hessian.F90:85:19: + + 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘dumj’ declared at (1) [-Wunused-variable] +../src/hessian.F90:73:20: + + 73 | real(wp) :: ebias + | 1 +Warning: Unused variable ‘ebias’ declared at (1) [-Wunused-variable] +../src/hessian.F90:72:18: + + 72 | real(wp) :: eel + | 1 +Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] +../src/hessian.F90:120:17: + + 120 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:15: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:33:28: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘etot’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:118:16: + + 118 | logical :: ex,rd + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/hessian.F90:121:46: + + 121 | character(len=:),allocatable :: hname,fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:31: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘gr’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:85:59: + + 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/hessian.F90:85:54: + + 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘hof’ declared at (1) [-Wunused-variable] +../src/hessian.F90:119:17: + + 119 | integer :: ich ! file handle + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/hessian.F90:89:33: + + 89 | integer :: nread,kend,lowmode + | 1 +Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:23: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:95:20: + + 95 | !$ integer :: nproc + | 1 +Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] +../src/hessian.F90:89:20: + + 89 | integer :: nread,kend,lowmode + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/hessian.F90:88:59: + + 88 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj + | 1 +Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:21: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/hessian.F90:88:62: + + 88 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj + | 1 +Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] +../src/hessian.F90:83:33: + + 83 | type(scc_results) :: sccr,sccl + | 1 +Warning: Unused variable ‘sccl’ declared at (1) [-Wunused-variable] +../src/hessian.F90:87:31: + + 87 | real(wp) :: trpol(3),sl(3,3) + | 1 +Warning: Unused variable ‘sl’ declared at (1) [-Wunused-variable] +../src/hessian.F90:86:19: + + 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) + | 1 +Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:37: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:34: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/hessian.F90:116:26: + + 116 | type(TMolecule) :: tmol + | 1 +Warning: Unused variable ‘tmol’ declared at (1) [-Wunused-variable] +../src/hessian.F90:87:23: + + 87 | real(wp) :: trpol(3),sl(3,3) + | 1 +Warning: Unused variable ‘trpol’ declared at (1) [-Wunused-variable] +../src/hessian.F90:85:26: + + 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/hessian.F90:85:29: + + 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:31: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] [302/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_local.f90.o -c ../src/local.f90 ../src/local.f90:298:19: @@ -12480,338 +12516,7 @@ 59 | real(wp),allocatable :: xyztmp(:,:) | 1 Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] -[303/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 -../src/xtb/hamiltonian_gpu.f90:1191:20: - - 1191 | integer ii,jj,m,n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1090:20: - - 1090 | integer ii,jj,m,n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:62: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:49: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:61: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:35: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:43: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:14: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:17: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:53: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:14: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:38: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:41: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:35: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:44: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:29: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:20: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:47: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:50: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:32: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:771:79: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:771:84: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:817:47: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:57: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:48: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:18: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:21: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:37: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:44: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:25: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:34: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:43: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:30: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:57: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:53: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:48: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:15: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:22: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:31: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:37: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:43: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:27: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:30: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:33: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:36: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:26: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:16: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:21: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:26: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:24: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:25: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:241:19: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:242:65: - - 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax - | 1 -Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:237:18: - - 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:199:59: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:199:54: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:241:27: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:16: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:90:51: - - 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) - | 1 -Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:103:30: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:20: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:33: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:24: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:26: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:19: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1065:19: - - 1065 | subroutine dtrf_gpu(s,li,lj) - | ^ -Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] -[304/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 +[303/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 ../src/xtb/hamiltonian.f90:612:49: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est @@ -13477,6 +13182,337 @@ 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^ note: ‘stmp’ was declared here +[304/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 +../src/xtb/hamiltonian_gpu.f90:1191:20: + + 1191 | integer ii,jj,m,n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1090:20: + + 1090 | integer ii,jj,m,n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:62: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:49: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:61: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:35: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:43: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:14: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:17: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:53: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:14: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:38: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:41: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:35: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:44: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:29: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:20: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:47: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:50: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:32: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:771:79: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:771:84: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:817:47: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:57: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:48: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:18: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:21: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:37: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:44: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:25: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:34: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:43: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:30: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:57: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:53: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:48: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:15: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:22: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:31: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:37: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:43: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:27: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:30: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:33: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:36: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:26: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:16: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:21: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:26: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:24: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:25: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:241:19: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:242:65: + + 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax + | 1 +Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:237:18: + + 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:199:59: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:199:54: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:241:27: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:16: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:90:51: + + 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) + | 1 +Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:103:30: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:20: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:33: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:24: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:26: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:19: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1065:19: + + 1065 | subroutine dtrf_gpu(s,li,lj) + | ^ +Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] [305/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_property.F90.o -c ../src/main/property.F90 ../src/main/property.F90:1412:32: @@ -14295,7 +14331,1148 @@ 936 | pure elemental function early3d(i) result(bool) Warning: ‘early3d’ defined but not used [-Wunused-function] -[309/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 +[309/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] +[310/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 ../src/gfnff/gfnff_eg.f90:2033:12: 2033 | A4=Amat @@ -15853,1147 +17030,6 @@ 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb | ^ note: ‘atnb’ was declared here -[310/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.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] [311/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 ../src/xtb/calculator.f90:389:47: @@ -17690,7 +17726,8 @@ note: ‘chrg_model’ was declared here [321/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_setup.f90.o -c ../src/main/setup.f90 [322/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_defaults.f90.o -c ../src/main/defaults.f90 -[323/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_prepare.f90.o -c ../src/iff/iff_prepare.f90 +[323/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_calculator.f90.o -c ../src/api/calculator.f90 +[324/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_prepare.f90.o -c ../src/iff/iff_prepare.f90 ../src/iff/iff_prepare.f90:150:41: 150 | if (uhf(1) /= 0.0_wp) mol%uhf = uhf(1) @@ -17736,7 +17773,6 @@ 122 | logical :: newdisp_tmp | ^ note: ‘newdisp_tmp’ was declared here -[324/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_calculator.f90.o -c ../src/api/calculator.f90 [325/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_interface.f90.o -c ../src/api/interface.f90 [326/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_relaxation_engine.f90.o -c ../src/relaxation_engine.f90 ../src/relaxation_engine.f90:1003:24: @@ -18654,7 +18690,13 @@ [339/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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 [340/348] 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/14 -L/usr/lib/aarch64-linux-gnu -L/usr/lib/gcc/aarch64-linux-gnu/14/../../../aarch64-linux-gnu -L/usr/lib -L/usr/lib/gcc/aarch64-linux-gnu/14/../../../../lib -L/lib/aarch64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/aarch64-linux-gnu/14/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -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 [341/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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 -[342/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90 +[342/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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: + + 23 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +[343/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90 ../src/prog/topology.f90:23:7: 23 | use xtb_mctc_timings @@ -18665,12 +18707,6 @@ 149 | character(len=:), allocatable :: flag, sec | 1 Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable] -[343/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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: - - 23 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] [344/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_irmod.f90.o -c ../src/prog/irmod.f90 ../src/prog/irmod.f90:23:7: @@ -18955,10 +18991,10 @@ ninja: Entering directory `/build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu' ninja: no work to do. 1/1 C API RUNNING ->>> LD_LIBRARY_PATH=/build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu MESON_TEST_ITERATION=1 ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 PYTHONPATH=/build/reproducible-path/xtb-6.7.1/python UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 MALLOC_PERTURB_=163 XTBPATH=/build/reproducible-path/xtb-6.7.1 MSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 /build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu/test/api/xtb_c_test +>>> XTBPATH=/build/reproducible-path/xtb-6.7.1 LD_LIBRARY_PATH=/build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu MESON_TEST_ITERATION=1 ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 PYTHONPATH=/build/reproducible-path/xtb-6.7.1/python MALLOC_PERTURB_=206 MSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 /build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu/test/api/xtb_c_test ――――――――――――――――――――――――――――――――――――― ✀ ――――――――――――――――――――――――――――――――――――― Error message is: --1- xtb_api_getEnergy: Energy is not available in results\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\ +-1- xtb_api_getEnergy: Energy is not available in results11111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111111 ................................................... : SETUP : @@ -19017,14 +19053,14 @@ HL-Gap 0.2572668 Eh 7.0006 eV Fermi-level -0.2713019 Eh -7.3825 eV - SCC (total) 0 d, 0 h, 0 min, 0.367 sec - SCC setup ... 0 min, 0.011 sec ( 3.076%) - Dispersion ... 0 min, 0.012 sec ( 3.382%) - classical contributions ... 0 min, 0.024 sec ( 6.500%) - integral evaluation ... 0 min, 0.027 sec ( 7.463%) - iterations ... 0 min, 0.224 sec ( 61.054%) - molecular gradient ... 0 min, 0.068 sec ( 18.447%) - printout ... 0 min, 0.000 sec ( 0.062%) + SCC (total) 0 d, 0 h, 0 min, 0.354 sec + SCC setup ... 0 min, 0.006 sec ( 1.586%) + Dispersion ... 0 min, 0.012 sec ( 3.515%) + classical contributions ... 0 min, 0.020 sec ( 5.544%) + integral evaluation ... 0 min, 0.028 sec ( 7.789%) + iterations ... 0 min, 0.216 sec ( 61.110%) + molecular gradient ... 0 min, 0.072 sec ( 20.375%) + printout ... 0 min, 0.000 sec ( 0.063%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: @@ -19074,7 +19110,7 @@ 4 -8.5870326 -0.253142E-04 0.132E-02 6.99 2.9 T 5 -8.5870327 -0.103538E-06 0.167E-03 6.98 22.6 T 6 -8.5870327 -0.267465E-08 0.799E-04 6.98 47.3 T - 7 -8.5870327 -0.420220E-09 0.519E-05 6.98 728.9 T + 7 -8.5870327 -0.420227E-09 0.519E-05 6.98 728.9 T *** convergence criteria satisfied after 7 iterations *** @@ -19099,13 +19135,13 @@ HL-Gap 0.2566845 Eh 6.9847 eV Fermi-level -0.2703598 Eh -7.3569 eV - SCC (total) 0 d, 0 h, 0 min, 0.320 sec - SCC setup ... 0 min, 0.024 sec ( 7.364%) - Dispersion ... 0 min, 0.016 sec ( 5.003%) - classical contributions ... 0 min, 0.008 sec ( 2.472%) - integral evaluation ... 0 min, 0.020 sec ( 6.335%) - iterations ... 0 min, 0.180 sec ( 56.197%) - molecular gradient ... 0 min, 0.072 sec ( 22.577%) + SCC (total) 0 d, 0 h, 0 min, 0.308 sec + SCC setup ... 0 min, 0.019 sec ( 6.143%) + Dispersion ... 0 min, 0.015 sec ( 4.990%) + classical contributions ... 0 min, 0.009 sec ( 2.833%) + integral evaluation ... 0 min, 0.024 sec ( 7.800%) + iterations ... 0 min, 0.169 sec ( 54.706%) + molecular gradient ... 0 min, 0.072 sec ( 23.475%) printout ... 0 min, 0.000 sec ( 0.035%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: @@ -19128,7 +19164,7 @@ :: -> Gshift 0.001857443127 Eh :: :: repulsion energy 0.203094039539 Eh :: :: add. restraining 0.000000000000 Eh :: - :: total charge -0.000000000000 e :: + :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: @@ -19193,14 +19229,14 @@ HL-Gap 0.2970272 Eh 8.0825 eV Fermi-level -0.2812795 Eh -7.6540 eV - SCC (total) 0 d, 0 h, 0 min, 0.825 sec - SCC setup ... 0 min, 0.008 sec ( 0.994%) - Dispersion ... 0 min, 0.016 sec ( 1.963%) - classical contributions ... 0 min, 0.008 sec ( 0.937%) - integral evaluation ... 0 min, 0.028 sec ( 3.448%) - iterations ... 0 min, 0.736 sec ( 89.134%) - molecular gradient ... 0 min, 0.028 sec ( 3.402%) - printout ... 0 min, 0.001 sec ( 0.114%) + SCC (total) 0 d, 0 h, 0 min, 0.718 sec + SCC setup ... 0 min, 0.007 sec ( 1.030%) + Dispersion ... 0 min, 0.013 sec ( 1.794%) + classical contributions ... 0 min, 0.011 sec ( 1.595%) + integral evaluation ... 0 min, 0.028 sec ( 3.878%) + iterations ... 0 min, 0.612 sec ( 85.255%) + molecular gradient ... 0 min, 0.044 sec ( 6.159%) + printout ... 0 min, 0.002 sec ( 0.281%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: @@ -19219,7 +19255,7 @@ ::::::::::::::::::::::::::::::::::::::::::::::::::::: ―――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――― -1/1 C API OK 1.65s +1/1 C API OK 1.54s Ok: 1 @@ -19280,11 +19316,11 @@ dpkg-gencontrol: warning: Depends field of package libxtb-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -O--buildsystem=meson dh_builddeb -O--buildsystem=meson -dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.7.1-2_arm64.deb'. -dpkg-deb: building package 'xtb' in '../xtb_6.7.1-2_arm64.deb'. dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.7.1-2_arm64.deb'. -dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.1-2_arm64.deb'. +dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.7.1-2_arm64.deb'. dpkg-deb: building package 'libxtb6' in '../libxtb6_6.7.1-2_arm64.deb'. +dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.1-2_arm64.deb'. +dpkg-deb: building package 'xtb' in '../xtb_6.7.1-2_arm64.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.7.1-2_arm64.buildinfo dpkg-genchanges --build=binary -O../xtb_6.7.1-2_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -19292,12 +19328,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/3405806/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/3405806/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/3726791 and its subdirectories -I: Current time: Sun Mar 30 22:47:41 -12 2025 -I: pbuilder-time-stamp: 1743418061 +I: removing directory /srv/workspace/pbuilder/3405806 and its subdirectories +I: Current time: Mon May 4 07:15:18 +14 2026 +I: pbuilder-time-stamp: 1777828518