Diff of the two buildlogs: -- --- b1/build.log 2024-04-03 14:06:53.854590404 +0000 +++ b2/build.log 2024-04-03 14:23:39.367514710 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Wed Apr 3 02:02:42 -12 2024 -I: pbuilder-time-stamp: 1712152962 +I: Current time: Thu Apr 4 04:07:18 +14 2024 +I: pbuilder-time-stamp: 1712153238 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -30,52 +30,84 @@ dpkg-source: info: applying increase-test-tolerance.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/11185/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1229/tmp/hooks/D01_modify_environment starting +debug: Running on virt64c. +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 Apr 3 14:07 /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/1229/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1229/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='armhf' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=3 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='armhf' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="21" [3]="1" [4]="release" [5]="arm-unknown-linux-gnueabihf") + BASH_VERSION='5.2.21(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=armhf + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=4 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=arm + HOST_ARCH=armhf IFS=' ' - INVOCATION_ID='c90f0d511c0945c49701067ddbfa2ea9' - 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='11185' - PS1='# ' - PS2='> ' + INVOCATION_ID=85d7c1c658034cdbb1496339f46146b5 + LANG=C + LANGUAGE=it_CH:it + LC_ALL=C + MACHTYPE=arm-unknown-linux-gnueabihf + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnueabihf + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1229 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.trBXzRZ5/pbuilderrc_lkb5 --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.trBXzRZ5/b1 --logfile b1/build.log xtb_6.7.0-1.dsc' - SUDO_GID='110' - SUDO_UID='103' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://10.0.0.15:3142/' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.trBXzRZ5/pbuilderrc_EZ1w --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.trBXzRZ5/b2 --logfile b2/build.log xtb_6.7.0-1.dsc' + SUDO_GID=113 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://10.0.0.15:3142/ I: uname -a - Linux virt32z 6.1.0-18-armmp-lpae #1 SMP Debian 6.1.76-1 (2024-02-01) armv7l GNU/Linux + Linux i-capture-the-hostname 6.1.0-18-arm64 #1 SMP Debian 6.1.76-1 (2024-02-01) aarch64 GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 Apr 1 11:24 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/11185/tmp/hooks/D02_print_environment finished +I: user script /srv/workspace/pbuilder/1229/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -203,7 +235,7 @@ Get: 72 http://deb.debian.org/debian trixie/main armhf meson all 1.2.3-1 [586 kB] Get: 73 http://deb.debian.org/debian trixie/main armhf pkgconf-bin armhf 1.8.1-1+b2 [28.9 kB] Get: 74 http://deb.debian.org/debian trixie/main armhf pkgconf armhf 1.8.1-1+b2 [26.2 kB] -Fetched 41.4 MB in 0s (87.8 MB/s) +Fetched 41.4 MB in 2s (17.8 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:armhf. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19637 files and directories currently installed.) @@ -449,8 +481,8 @@ Setting up tzdata (2024a-1) ... Current default time zone: 'Etc/UTC' -Local time is now: Wed Apr 3 14:03:20 UTC 2024. -Universal Time is now: Wed Apr 3 14:03:20 UTC 2024. +Local time is now: Wed Apr 3 14:09:00 UTC 2024. +Universal Time is now: Wed Apr 3 14:09:00 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -533,7 +565,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/xtb-6.7.0/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../xtb_6.7.0-1_source.changes +I: user script /srv/workspace/pbuilder/1229/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/1229/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/xtb-6.7.0/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../xtb_6.7.0-1_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.7.0-1 dpkg-buildpackage: info: source distribution unstable @@ -563,7 +599,7 @@ C compiler for the host machine: cc (gcc 13.2.0 "cc (Debian 13.2.0-13) 13.2.0") C linker for the host machine: cc ld.bfd 2.42 Host machine cpu family: arm -Host machine cpu: armv7l +Host machine cpu: arm Program git found: NO Program python3 found: YES (/usr/bin/python3) WARNING: You should add the boolean check kwarg to the run_command call. @@ -622,23 +658,22 @@ Found ninja-1.11.1 at /usr/bin/ninja dh_auto_build -O--buildsystem=meson - cd obj-arm-linux-gnueabihf && LC_ALL=C.UTF-8 ninja -j3 -v + cd obj-arm-linux-gnueabihf && LC_ALL=C.UTF-8 ninja -j4 -v [1/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.0.p/src_mctc_signal.c.o -MF libxtb.so.6.7.0.p/src_mctc_signal.c.o.d -o libxtb.so.6.7.0.p/src_mctc_signal.c.o -c ../src/mctc/signal.c -[2/347] /usr/bin/meson --internal depscan xtb.p/xtb.dat xtb.p/depscan.dd /build/reproducible-path/xtb-6.7.0/obj-arm-linux-gnueabihf/xtb.p/xtb-deps.json -[3/347] cc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.7.0.p -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c +[2/347] cc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.7.0.p -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c +[3/347] /usr/bin/meson --internal depscan xtb.p/xtb.dat xtb.p/depscan.dd /build/reproducible-path/xtb-6.7.0/obj-arm-linux-gnueabihf/xtb.p/xtb-deps.json [4/347] /usr/bin/meson --internal depscan libxtb.so.6.7.0.p/xtb.dat libxtb.so.6.7.0.p/depscan.dd /build/reproducible-path/xtb-6.7.0/obj-arm-linux-gnueabihf/libxtb.so.6.7.0.p/xtb-deps.json [5/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 [6/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_version.f90.o -c ../src/api/version.f90 -[7/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 -[8/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 +[7/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 +[8/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 [9/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 ../src/dipro/fragment.f90:38:19: 38 | real(wp) :: xsum | 1 Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -[10/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 -[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_math.f.o -c ../src/gfnff/math.f +[10/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_math.f.o -c ../src/gfnff/math.f ../src/gfnff/math.f:61:14: 61 | , rab,rbc,thab,thbc,valijk, @@ -669,34 +704,12 @@ 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[12/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 +[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 +[12/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 [13/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 -[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 -[15/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 -[16/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c -../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’: -../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation] - 554 | if( cycle >= MaxOptCycles ) - | ^~ -../symmetry/symmetry_i.c:556:9: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the ‘if’ - 556 | printf( " optimization completed after %d cycles with f = %g\n", cycle, f ) ; - | ^~~~~~ -../symmetry/symmetry_i.c: In function ‘init_axis_parameters’: -../symmetry/symmetry_i.c:1055:12: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] - 1055 | else if( axis->direction[1] <= 0 ) - | ^ -../symmetry/symmetry_i.c:1052:3: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] - 1052 | if( axis->direction[0] <= 0 ) - | ^ -../symmetry/symmetry_i.c: In function ‘find_improper_axes’: -../symmetry/symmetry_i.c:1409:1: warning: multi-line comment [-Wcomment] - 1409 | //#pragma omp parallel for private(i,j,k, axis) \ - | ^ -../symmetry/symmetry_i.c: In function ‘identify_point_group’: -../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] - 1691 | int j ; - | ^ -[17/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f +[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 +[15/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 +[16/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f ../src/gfnff/gfnff_rab.f:32:24: 32 | integer m,i,j,k,ii,jj,ati,atj,ir,jr @@ -722,22 +735,48 @@ 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[18/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 +[17/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 +[18/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c +../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’: +../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation] + 554 | if( cycle >= MaxOptCycles ) + | ^~ +../symmetry/symmetry_i.c:556:9: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the ‘if’ + 556 | printf( " optimization completed after %d cycles with f = %g\n", cycle, f ) ; + | ^~~~~~ +../symmetry/symmetry_i.c: In function ‘init_axis_parameters’: +../symmetry/symmetry_i.c:1055:12: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] + 1055 | else if( axis->direction[1] <= 0 ) + | ^ +../symmetry/symmetry_i.c:1052:3: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] + 1052 | if( axis->direction[0] <= 0 ) + | ^ +../symmetry/symmetry_i.c: In function ‘find_improper_axes’: +../symmetry/symmetry_i.c:1409:1: warning: multi-line comment [-Wcomment] + 1409 | //#pragma omp parallel for private(i,j,k, axis) \ + | ^ +../symmetry/symmetry_i.c: In function ‘identify_point_group’: +../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] + 1691 | int j ; + | ^ [19/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 -[20/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 -[21/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 -[22/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 -[23/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 -[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 -[25/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 -[26/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 +[20/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 +[21/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 +[22/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 +[23/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 +[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 +[25/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 +[26/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 [27/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 -[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 -[29/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 -[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 -[31/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 +[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 +[29/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 +[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 +[31/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 [32/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 -[33/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 +[33/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 +[34/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 +[35/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 +[36/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 ../src/mctc/resize.f90:121:27: 121 | integer :: length, order, currentLength @@ -753,14 +792,14 @@ 144 | end subroutine resizeReal | ^ note: ‘.tmp’ was declared here -[34/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 -[35/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 -[36/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 -[37/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 -[38/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 -[39/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 -[40/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 -[41/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 +[37/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 +[38/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 +[39/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 +[40/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 +[41/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 +[42/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 +[43/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 +[44/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 ../src/mctc/blas/wrap3.f90:77:41: 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) @@ -771,16 +810,15 @@ 61 | character(len=1) :: tra, trb | 1 Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] -[42/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 -[43/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 -[44/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 [45/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 -[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 -[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 -[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 -[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 -[50/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 -[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 +[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 +[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 +[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 +[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 +[50/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 +[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 +[52/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 +[53/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 ../src/mctc/mctc_timings.f90:138:28: 138 | character(len=8) :: date @@ -806,13 +844,14 @@ 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] -[52/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 +[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 +[55/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 ../src/mctc/mctc_filetools.f90:140:38: 140 | character(len=:),allocatable :: tmp | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[53/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 +[56/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 ../src/mctc/mctc_strings.f90:282:13: 282 | if(abs(rnum)>huge(inum)) then @@ -823,9 +862,6 @@ 263 | rnum=rnumd | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 -[55/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 -[56/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 [57/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 [58/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 [59/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 @@ -834,12 +870,18 @@ [62/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 [63/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o -c ../src/ptb/vdzp.F90 [64/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 -[65/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 -[66/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 -[67/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 -[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 +[65/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 +[66/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 +[67/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 +[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 [69/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 -[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_born.f90.o -c ../src/solv/born.f90 +[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 +../src/solv/cm5.f90:34:25: + + 34 | real(wp) :: dist,bkk,bkkd,bkkda + | 1 +Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] +[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_born.f90.o -c ../src/solv/born.f90 ../src/solv/born.f90:141:34: 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 @@ -870,12 +912,6 @@ 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 | ^ note: ‘r1’ was declared here -[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 -../src/solv/cm5.f90:34:25: - - 34 | real(wp) :: dist,bkk,bkkd,bkkda - | 1 -Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] [72/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 ../src/solv/kernel.f90:731:31: @@ -1127,15 +1163,39 @@ 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 +[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 +../src/solv/sasa.f90:156:21: + + 156 | real(wp) :: uj,uj3,ah3uj2 + | 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] +[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_state.f90.o -c ../src/solv/state.f90 +[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_input.F90.o -c ../src/solv/input.F90 +../src/solv/input.F90:96:0: + + 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & + | +Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] +[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 +[77/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 ../src/ptb/data.f90:277:39: 277 | subroutine writeInfo(self, unit, num) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 -[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 -[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 +[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 +[79/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 +[80/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 ../src/solv/ddcosmo/core.f90:803:6: 803 | VS=cthe @@ -1251,31 +1311,8 @@ 1462 | pure subroutine ddmkxi(self, s, xi) | ^ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[77/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 -../src/solv/sasa.f90:156:21: - - 156 | real(wp) :: uj,uj3,ah3uj2 - | 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] -[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_state.f90.o -c ../src/solv/state.f90 -[79/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_input.F90.o -c ../src/solv/input.F90 -../src/solv/input.F90:96:0: - - 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & - | -Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] -[80/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 -[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 +[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 +[82/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 ../src/type/atomlist.f90:348:42: 348 | character(len=:), allocatable :: buffer @@ -1346,7 +1383,83 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[82/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 +[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 +[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 +[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 +[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 +../src/gfnff/topology.f90:151:0: + + 151 | function any(self) result(tf) + | +Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +[87/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 +../src/gfnff/shake_module.f90:71:15: + + 71 | real*8 r, dev,dist,denom + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:66:20: + + 66 | real*8 vel(3) + | 1 +Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:64:22: + + 64 | real*8 virsh(3),tstep + | 1 +Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:32:35: + + 32 | subroutine init_shake(nat,at,xyz,topo) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/shake_module.f90:43:41: + + 43 | integer list(nat*(nat+1)/2),lin,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:39:29: + + 39 | integer :: iat,jat,i,j,jmin + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:39:34: + + 39 | integer :: iat,jat,i,j,jmin + | 1 +Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:43:38: + + 43 | integer list(nat*(nat+1)/2),lin,ij + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:43:34: + + 43 | integer list(nat*(nat+1)/2),lin,ij + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:40:24: + + 40 | real*8 :: minrij,rij,wthr + | 1 +Warning: Unused variable ‘minrij’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:40:28: + + 40 | real*8 :: minrij,rij,wthr + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:38:30: + + 38 | real*8 :: wbo(nat,nat) + | 1 +Warning: Unused variable ‘wbo’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:40:33: + + 40 | real*8 :: minrij,rij,wthr + | 1 +Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] +[88/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 +[89/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 ../src/solv/ddcosmo/solver.f90:532:26: 532 | integer :: iat, istatus @@ -1428,89 +1541,13 @@ 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ note: ‘e_diis.dim[1].ubound’ was declared here -[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 -[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 -[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 -[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 -[87/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 -../src/gfnff/topology.f90:151:0: - - 151 | function any(self) result(tf) - | -Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -[88/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 -../src/gfnff/shake_module.f90:71:15: - - 71 | real*8 r, dev,dist,denom - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:66:20: - - 66 | real*8 vel(3) - | 1 -Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:64:22: - - 64 | real*8 virsh(3),tstep - | 1 -Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:32:35: - - 32 | subroutine init_shake(nat,at,xyz,topo) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/shake_module.f90:43:41: - - 43 | integer list(nat*(nat+1)/2),lin,ij - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:39:29: - - 39 | integer :: iat,jat,i,j,jmin - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:39:34: - - 39 | integer :: iat,jat,i,j,jmin - | 1 -Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:43:38: - - 43 | integer list(nat*(nat+1)/2),lin,ij - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:43:34: - - 43 | integer list(nat*(nat+1)/2),lin,ij - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:40:24: - - 40 | real*8 :: minrij,rij,wthr - | 1 -Warning: Unused variable ‘minrij’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:40:28: - - 40 | real*8 :: minrij,rij,wthr - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:38:30: - - 38 | real*8 :: wbo(nat,nat) - | 1 -Warning: Unused variable ‘wbo’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:40:33: - - 40 | real*8 :: minrij,rij,wthr - | 1 -Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[89/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 -[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_options.f90.o -c ../src/type/options.f90 -[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_param.f90.o -c ../src/type/param.f90 -[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 -[93/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 +[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_param.f90.o -c ../src/type/param.f90 +[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 +[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 +[93/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_options.f90.o -c ../src/type/options.f90 [94/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 -[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_environment.f90.o -c ../src/type/environment.f90 +[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_reader.F90.o -c ../src/type/reader.F90 +[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_environment.f90.o -c ../src/type/environment.f90 ../src/type/environment.f90:236:17: 236 | subroutine getLog(self, message) @@ -1526,8 +1563,23 @@ 187 | integer :: iLog | 1 Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] -[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_reader.F90.o -c ../src/type/reader.F90 -[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 +[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_timer.f90.o -c ../src/type/timer.f90 +../src/type/timer.f90:175:23: + + 175 | msg = self%tag(i) + | 1 +Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] +../src/type/timer.f90:70:23: + + 70 | real(wp) :: time_cpu + | 1 +Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] +../src/type/timer.f90:71:24: + + 71 | real(wp) :: time_wall + | 1 +Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] +[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 ../src/coulomb/ewald.f90:389:36: 389 | character(len=100) :: errorString @@ -1543,7 +1595,20 @@ 239 | character(len=100) :: errorString | 1 Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 +[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 +[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 +[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 +../src/mctc/lapack/trf.f90:393:47: + + 393 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +../src/mctc/lapack/trf.f90:362:47: + + 362 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 ../src/solv/lebedev.f90:431:18: 431 | real(wp) :: a,b,v @@ -1599,8 +1664,7 @@ 322 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 -[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 +[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 ../src/gfnff/frag_hess.f90:207:36: 207 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 @@ -1637,27 +1701,14 @@ 514 | pure subroutine com(n,at,xyz,sum3) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 -../src/mctc/lapack/trf.f90:393:47: - - 393 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -../src/mctc/lapack/trf.f90:362:47: - - 362 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 -[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 -[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 -[105/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 +[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 +[105/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 +[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 ../src/mctc/mctc_init.F90:21:7: 21 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 [107/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 ../src/mctc/error.f90:69:29: @@ -1669,20 +1720,73 @@ 78 | subroutine xtb_wsigterm(signal) bind(c) | 1 Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -[108/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 -[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 -[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 -[111/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 -[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 -[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 -[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 +[108/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 +[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 +[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 +[111/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_topology.f90.o -c ../src/type/topology.f90 +../src/type/topology.f90:122:31: + + 122 | integer :: pos, last, length + | 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] +[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 +[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 +[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 +../src/type/wignerseitzcell.f90:121:30: + + 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs + | 1 +Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] +../src/type/wignerseitzcell.f90:122:37: + + 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight + | 1 +Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] +[115/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_restart.F90.o -c ../src/type/restart.F90 +[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 +../src/tblite/restart.F90:79:31: + + 79 | subroutine dumpRestart(env, chk, fname) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:79:38: + + 79 | subroutine dumpRestart(env, chk, fname) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:31: + + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:38: + + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:47: + + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 +[118/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 +[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 +[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 +[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 +[122/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 +[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 ../src/mctc/math.f90:171:17: 171 | integer i, j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[115/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 -[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 +[124/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 ../src/mctc/linalg.f90:232:109: 21 | use xtb_mctc_blas @@ -1701,34 +1805,23 @@ 271 | real(sp),allocatable :: temp(:) | 1 Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_timer.f90.o -c ../src/type/timer.f90 -../src/type/timer.f90:175:23: - - 175 | msg = self%tag(i) - | 1 -Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] -../src/type/timer.f90:70:23: - - 70 | real(wp) :: time_cpu - | 1 -Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] -../src/type/timer.f90:71:24: +[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 +../src/anharmlib.f90:34:27: - 71 | real(wp) :: time_wall - | 1 -Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] -[118/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_topology.f90.o -c ../src/type/topology.f90 -../src/type/topology.f90:122:31: + 34 | integer i,j,k,kk,mem,it1,it2,icall + | 1 +Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable] +../src/anharmlib.f90:82:45: - 122 | integer :: pos, last, length - | 1 -Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] -../src/type/topology.f90:122:17: + 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/anharmlib.f90:34:23: - 122 | integer :: pos, last, length - | 1 -Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] -[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 + 34 | integer i,j,k,kk,mem,it1,it2,icall + | ^ +note: ‘mem’ was declared here +[126/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 ../src/solv/cosmo.f90:835:41: 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) @@ -1904,376 +1997,8 @@ 247 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 -[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 -../src/type/wignerseitzcell.f90:121:30: - - 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs - | 1 -Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] -../src/type/wignerseitzcell.f90:122:37: - - 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight - | 1 -Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] -[122/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_restart.F90.o -c ../src/type/restart.F90 -[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 -../src/tblite/restart.F90:79:31: - - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:79:38: - - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:31: - - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:38: - - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:47: - - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -[124/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 -[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 -[126/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 -../src/anharmlib.f90:34:27: - - 34 | integer i,j,k,kk,mem,it1,it2,icall - | 1 -Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable] -../src/anharmlib.f90:82:45: - - 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) - | ^ -Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/anharmlib.f90:34:23: - - 34 | integer i,j,k,kk,mem,it1,it2,icall - | ^ -note: ‘mem’ was declared here -[127/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 -../src/solv/gbsa.f90:1136:18: - - 1136 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:17: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:26: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:45: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:33: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:48: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:33: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:20: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:30: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:36: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:42: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:20: - - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:22: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:25: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:24: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:29: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:17: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:21: - - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:28: - - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:15: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:17: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:19: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1092:16: - - 1092 | integer :: kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:23: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:52: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:17: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:22: - - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:24: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:28: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:20: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:20: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1033:40: - - 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:1012:26: - - 1012 | real(wp) :: hbed, dhbed - | 1 -Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:24: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1012:19: - - 1012 | real(wp) :: hbed, dhbed - | 1 -Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:17: - - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1015:16: - - 1015 | integer :: j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:22: - - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1013:34: - - 1013 | real(wp) :: smaxd, sasad, sasaw - | 1 -Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:18: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:36: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:32: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:28: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:23: - - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:18: - - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:932:49: - - 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:948:18: - - 948 | real(wp) rcutn2, lrcut2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:851:18: - - 851 | real(wp) rcutn2, lrcut2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:603:32: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:37: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:52: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:35: - - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:45: - - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:30: - - 528 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:40: - - 528 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:29: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:39: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:64: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:34: - - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:39: - - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:44: - - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:220:29: - - 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aoparam.f90.o -c ../src/aoparam.f90 -[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_approxrab.f90.o -c ../src/approxrab.f90 +[127/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aoparam.f90.o -c ../src/aoparam.f90 +[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_approxrab.f90.o -c ../src/approxrab.f90 ../src/approxrab.f90:216:17: 216 | integer :: iat,jat,ati,atj @@ -2334,7 +2059,7 @@ 98 | pure subroutine pbc_approx_rab(n,at,xyz,cn,dcndr,dcndL,nsrb,srblist,shift, & | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -[130/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 +[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 ../src/basic_geo.f90:380:27: 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn @@ -2375,7 +2100,7 @@ 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[131/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_bfgs.f90.o -c ../src/bfgs.f90 +[130/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_bfgs.f90.o -c ../src/bfgs.f90 ../src/bfgs.f90:131:37: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD @@ -2431,8 +2156,8 @@ 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_blowsy.f90.o -c ../src/blowsy.f90 -[133/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_broyden.f90.o -c ../src/broyden.f90 +[131/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_blowsy.f90.o -c ../src/blowsy.f90 +[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_broyden.f90.o -c ../src/broyden.f90 ../src/broyden.f90:42:14: 42 | integer i,j @@ -2443,23 +2168,7 @@ 62 | real(wp) tmp(n) | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 -../src/xtb/data.f90:690:42: - - 690 | integer :: nElem, iZp, iSh, lAng, iKind - | 1 -Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] -../src/xtb/data.f90:619:35: - - 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -../src/xtb/data.f90:368:36: - - 368 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 +[133/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 ../src/constrain_pot.f90:284:54: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 @@ -3125,37 +2834,23 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[136/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 -[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 -[138/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 -../src/xtb/gfn1.f90:710:27: - - 710 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:636:17: - - 636 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:33: +[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 +../src/xtb/data.f90:690:42: - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:27: + 690 | integer :: nElem, iZp, iSh, lAng, iKind + | 1 +Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] +../src/xtb/data.f90:619:35: - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:637:27: + 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +../src/xtb/data.f90:368:36: - 637 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[139/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_charge_model.f90.o -c ../src/charge_model.f90 -[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 -[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cqpath.f90.o -c ../src/cqpath.f90 + 368 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cqpath.f90.o -c ../src/cqpath.f90 ../src/cqpath.f90:521:16: 521 | integer :: i,j,k,sr,so,x,nn @@ -3261,7 +2956,319 @@ 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ note: ‘x_wert’ was declared here -[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david2.f90.o -c ../src/david2.f90 +[136/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 +../src/solv/gbsa.f90:1136:18: + + 1136 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:17: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:26: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:45: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:33: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:48: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:33: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:20: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:30: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:36: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:42: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1101:20: + + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:22: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:25: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:24: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:29: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:17: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:21: + + 1100 | real(wp) :: grddbi,grddbj + | 1 +Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:28: + + 1100 | real(wp) :: grddbi,grddbj + | 1 +Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:15: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:17: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:19: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1092:16: + + 1092 | integer :: kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:23: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:52: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:17: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1101:22: + + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:24: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:28: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:20: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:20: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1033:40: + + 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:1012:26: + + 1012 | real(wp) :: hbed, dhbed + | 1 +Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:24: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1012:19: + + 1012 | real(wp) :: hbed, dhbed + | 1 +Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:17: + + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1015:16: + + 1015 | integer :: j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:22: + + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1013:34: + + 1013 | real(wp) :: smaxd, sasad, sasaw + | 1 +Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:18: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:36: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:32: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:28: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:23: + + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:18: + + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:932:49: + + 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:948:18: + + 948 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:851:18: + + 851 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:603:32: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:37: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:52: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:35: + + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:45: + + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:30: + + 528 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:40: + + 528 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:29: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:39: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:64: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:34: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:39: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:44: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:220:29: + + 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 +[138/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david2.f90.o -c ../src/david2.f90 ../src/david2.f90:250:35: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) @@ -3322,14 +3329,37 @@ 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_model.f90.o -c ../src/solv/model.f90 -../src/solv/model.f90:187:19: +[139/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 +[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 +../src/xtb/gfn1.f90:710:27: - 187 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[144/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_define.f90.o -c ../src/define.f90 -[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_elem.f90.o -c ../src/elem.f90 + 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] +[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_charge_model.f90.o -c ../src/charge_model.f90 +[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_define.f90.o -c ../src/define.f90 +[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 +[144/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_elem.f90.o -c ../src/elem.f90 ../src/elem.f90:49:10: 49 | if (k.gt.2)exit @@ -3340,8 +3370,8 @@ 45 | if(key1(i:i).ne.' ') L=i | ^ note: ‘l’ was declared here -[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eqrot.f90.o -c ../src/eqrot.f90 -[147/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_expire.f90.o -c ../src/expire.f90 +[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eqrot.f90.o -c ../src/eqrot.f90 +[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_expire.f90.o -c ../src/expire.f90 ../src/expire.f90:27:20: 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) @@ -3357,8 +3387,7 @@ 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_features.F90.o -c ../src/features.F90 -[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_drsp.f.o -c ../src/drsp.f +[147/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_drsp.f.o -c ../src/drsp.f ../src/drsp.f:185:72: 185 | 10 E(I-1) = E(I) @@ -3419,7 +3448,19 @@ 347 | C = B * B | ^ note: ‘c’ was declared here -[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_foden.f90.o -c ../src/foden.f90 +[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_features.F90.o -c ../src/features.F90 +[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_foden.f90.o -c ../src/foden.f90 +[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fragment.f90.o -c ../src/fragment.f90 +../src/fragment.f90:75:39: + + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + | 1 +Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] +../src/fragment.f90:75:24: + + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [151/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fixparam.f90.o -c ../src/fixparam.f90 ../src/fixparam.f90:86:23: @@ -3436,20 +3477,9 @@ 86 | integer :: i,ii,j,k,l,m,mm | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fragment.f90.o -c ../src/fragment.f90 -../src/fragment.f90:75:39: - - 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) - | 1 -Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] -../src/fragment.f90:75:24: - - 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 [153/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 -[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 -[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ifind.f90.o -c ../src/ifind.f90 +[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ifind.f90.o -c ../src/ifind.f90 ../src/ifind.f90:33:18: 33 | end function ifind @@ -3460,7 +3490,7 @@ 22 | integer i,mem | ^ note: ‘mem’ was declared here -[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 +[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 ../src/gfn_prparam.f90:18:38: 18 | subroutine gfn1_prparam(iunit,n,at,par) @@ -3476,7 +3506,7 @@ 142 | subroutine gfn0_prparam(iunit,n,at,par) | 1 Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -[157/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david.f.o -c ../src/david.f +[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david.f.o -c ../src/david.f ../src/david.f:653:17: 653 | integer i,m,mp1 @@ -3527,7 +3557,7 @@ 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^ Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lindh.f90.o -c ../src/lindh.f90 +[157/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lindh.f90.o -c ../src/lindh.f90 ../src/lindh.f90:21:12: 21 | integer k, l @@ -3578,9 +3608,9 @@ 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin.f90.o -c ../src/lin.f90 -[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 -[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intpack.f90.o -c ../src/intpack.f90 +[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin.f90.o -c ../src/lin.f90 +[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 +[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intpack.f90.o -c ../src/intpack.f90 ../src/intpack.f90:1436:29: 1436 | integer u,v,w,uvwt,rstt,uvwth @@ -3601,7 +3631,7 @@ 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1 Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 +[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 ../src/xtb/halogen.f90:47:20: 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm @@ -3632,7 +3662,7 @@ 45 | real(wp) :: cc,r0ax,t13,t14,t16 | 1 Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[163/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipole.f90.o -c ../src/dipole.f90 +[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipole.f90.o -c ../src/dipole.f90 ../src/dipole.f90:94:27: 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) @@ -3698,7 +3728,7 @@ 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg | 1 Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable] -[164/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 +[163/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 ../src/dtrafo.f90:248:24: 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n @@ -3714,6 +3744,12 @@ 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +[164/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_model.f90.o -c ../src/solv/model.f90 +../src/solv/model.f90:187:19: + + 187 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [165/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_locmode.f90.o -c ../src/locmode.f90 ../src/locmode.f90:22:26: @@ -3765,7 +3801,44 @@ 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^ note: ‘highest’ was declared here -[166/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 +[166/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_makel.f90.o -c ../src/makel.f90 +[167/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_matinv.f90.o -c ../src/matinv.f90 +../src/matinv.f90:47:21: + + 47 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:55:21: + + 55 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:63:32: + + 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:73:32: + + 73 | if ( j.ne.k ) a(j,k) = a(j,k)/biga + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:77:15: + + 77 | a(k,k) = 1.0/biga + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:90:21: + + 90 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:98:21: + + 98 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 ../src/ls_rmsd.f90:57:35: 57 | real(dp), dimension(4,4) :: S, dS @@ -3786,7 +3859,131 @@ 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1 Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] -[167/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aespot.f90.o -c ../src/aespot.f90 +[169/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_onetri.f90.o -c ../src/onetri.f90 +../src/onetri.f90:59:68: + + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/onetri.f90:58:60: + + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +[170/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_neighbor.f90.o -c ../src/neighbor.f90 +../src/neighbor.f90:178:45: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:27: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:27: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:30: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:33: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:36: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:24: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:33: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:30: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:241:36: + + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:27: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:30: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:33: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:36: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:24: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:241:24: + + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hlex.f90.o -c ../src/hlex.f90 +../src/hlex.f90:20:22: + + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/hlex.f90:20:45: + + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + | 1 +Warning: Unused dummy argument ‘focc’ at (1) [-Wunused-dummy-argument] +../src/hlex.f90:37:30: + + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/hlex.f90:37:25: + + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/hlex.f90:20:47: + + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +[172/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aespot.f90.o -c ../src/aespot.f90 ../src/aespot.f90:22:43: 22 | integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/) @@ -4187,180 +4384,119 @@ 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_makel.f90.o -c ../src/makel.f90 -[169/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_matinv.f90.o -c ../src/matinv.f90 -../src/matinv.f90:47:21: - - 47 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:55:21: - - 55 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:63:32: +[173/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pqn.f90.o -c ../src/pqn.f90 +../src/pqn.f90:60:18: - 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:73:32: + 60 | end function ncore + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/pqn.f90:37:37: - 73 | if ( j.ne.k ) a(j,k) = a(j,k)/biga - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:77:15: + 37 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc.f90.o -c ../src/pbc.f90 +[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 +../src/pbc_tools.f90:407:15: - 77 | a(k,k) = 1.0/biga + 407 | integer :: i,j,k | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:90:21: - - 90 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:98:21: - - 98 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[170/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_neighbor.f90.o -c ../src/neighbor.f90 -../src/neighbor.f90:178:45: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:27: +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:17: - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:27: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:19: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:30: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printmold.f90.o -c ../src/printmold.f90 +../src/printmold.f90:49:30: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + 49 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:33: +Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] +../src/printmold.f90:49:43: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:36: + 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: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:24: + 158 | real*8 dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:30: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:33: + 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: - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:30: + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +[177/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 +../src/pseudodiag.f90:91:37: - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:241:36: + 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/pseudodiag.f90:92:36: - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + 92 | betaarr(i_occ,i_virt) = -sign(sqrt(1.d0-alphaarr(i_occ,i_virt)*alphaarr(i_occ,i_virt)),c) | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:27: - - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:30: +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/pseudodiag.f90:50:14: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:33: + 50 | real*8:: b + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:48:20: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:36: + 48 | integer :: bound + | 1 +Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:44:36: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + 44 | integer:: blocksize, batch, dest, nproc | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:24: +Warning: Unused variable ‘dest’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:57:46: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:241:24: + 57 | integer, allocatable, save :: indizes(:,:) + | 1 +Warning: Unused variable ‘indizes’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:41:15: - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_onetri.f90.o -c ../src/onetri.f90 -../src/onetri.f90:59:68: + 41 | integer:: j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:43:42: - 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: + 43 | integer:: aux_occ,aux_virt, loop_count + | 1 +Warning: Unused variable ‘loop_count’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:42:15: - 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) -[172/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hlex.f90.o -c ../src/hlex.f90 -../src/hlex.f90:20:22: + 42 | integer:: m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qsort.f90.o -c ../src/qsort.f90 +../src/qsort.f90:51:22: - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + 51 | integer :: i, j, ii | 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] -[173/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc.f90.o -c ../src/pbc.f90 -[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pqn.f90.o -c ../src/pqn.f90 -../src/pqn.f90:60:18: - - 60 | end function ncore - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/pqn.f90:37:37: +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +[179/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl2.f90.o -c ../src/readl2.f90 +../src/readl2.f90:74:12: - 37 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intgrad.f90.o -c ../src/intgrad.f90 + 74 | integer i,e,ty + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intgrad.f90.o -c ../src/intgrad.f90 ../src/intgrad.f90:1300:25: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj @@ -4741,149 +4877,13 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 -../src/pbc_tools.f90:407:15: - - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:17: - - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:19: - - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[177/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printmold.f90.o -c ../src/printmold.f90 -../src/printmold.f90:49:30: - - 49 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] -../src/printmold.f90:49:43: - - 49 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -../src/printmold.f90:158:13: - - 158 | real*8 dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:30: - - 157 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:43: - - 157 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 -../src/pseudodiag.f90:91:37: - - 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/pseudodiag.f90:92:36: - - 92 | betaarr(i_occ,i_virt) = -sign(sqrt(1.d0-alphaarr(i_occ,i_virt)*alphaarr(i_occ,i_virt)),c) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/pseudodiag.f90:50:14: - - 50 | real*8:: b - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:48:20: - - 48 | integer :: bound - | 1 -Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:44:36: - - 44 | integer:: blocksize, batch, dest, nproc - | 1 -Warning: Unused variable ‘dest’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:57:46: - - 57 | integer, allocatable, save :: indizes(:,:) - | 1 -Warning: Unused variable ‘indizes’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:41:15: - - 41 | integer:: j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:43:42: - - 43 | integer:: aux_occ,aux_virt, loop_count - | 1 -Warning: Unused variable ‘loop_count’ declared at (1) [-Wunused-variable] -../src/pseudodiag.f90:42:15: - - 42 | integer:: m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[179/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qsort.f90.o -c ../src/qsort.f90 -../src/qsort.f90:51:22: - - 51 | integer :: i, j, ii - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl2.f90.o -c ../src/readl2.f90 -../src/readl2.f90:74:12: - - 74 | integer i,e,ty - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] [181/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl.f90.o -c ../src/readl.f90 ../src/readl.f90:121:5: 121 | 61 continue | 1 Warning: Label 61 at (1) defined but not used [-Wunused-label] -[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 -../src/rmrottr.f90:97:25: - - 97 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:26: - - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:41: - - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:46: - - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:31: - - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:51: - - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:36: - - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[183/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_prmat.f90.o -c ../src/prmat.f90 +[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_prmat.f90.o -c ../src/prmat.f90 ../src/prmat.f90:130:19: 130 | IF(M)10,10,80 @@ -5039,6 +5039,42 @@ 525 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] +[183/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 +../src/rmrottr.f90:97:25: + + 97 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:26: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:41: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:46: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:31: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:51: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:36: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] [184/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmsd.f90.o -c ../src/rmsd.f90 ../src/rmsd.f90:64:32: @@ -5050,13 +5086,50 @@ 68 | integer n,idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_setparam.f90.o -c ../src/setparam.f90 +[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 +../src/shiftlp.f90:19:23: + + 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/shiftlp.f90:64:11: + + 64 | ex=xsave + | ^ +Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:49: + + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘xsave’ was declared here +../src/shiftlp.f90:65:11: + + 65 | ey=ysave + | ^ +Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:55: + + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘ysave’ was declared here +../src/shiftlp.f90:66:11: + + 66 | ez=zsave + | ^ +Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:61: + + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘zsave’ was declared here +[186/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_slater.f90.o -c ../src/slater.f90 +[187/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_setparam.f90.o -c ../src/setparam.f90 ../src/setparam.f90:210:26: 210 | integer,private :: idum | 1 Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] -[186/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 +[188/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 ../src/type/molecule.f90:738:16: 738 | integer :: i,iat @@ -5117,25 +5190,112 @@ 571 | pure elemental integer function ncore(at) | ^ note: ‘__result_ncore’ was declared here -[187/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_utils.f90.o -c ../src/api/utils.f90 +[189/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_utils.f90.o -c ../src/api/utils.f90 ../src/api/utils.f90:57:72: 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char | 1 Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] -[188/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scanparam.f90.o -c ../src/scanparam.f90 +[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scanparam.f90.o -c ../src/scanparam.f90 ../src/scanparam.f90:121:35: 121 | subroutine setup_constrain_pot(n,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[189/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_io.f90.o -c ../src/freq/io.f90 +[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_io.f90.o -c ../src/freq/io.f90 ../src/freq/io.f90:81:30: 81 | character(len=5) :: adum | 1 Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] -[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 +[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 +../src/xtb/basisset.f90:322:12: + + 322 | integer i,j,k,l + | 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] +[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_project.f90.o -c ../src/freq/project.f90 +[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 ../src/disp/dftd3.f90:745:60: 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik @@ -5271,7 +5431,29 @@ 884 | elemental function pair_scale(iat, jat) result(scale) | Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 +[195/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 +../src/io/reader/genformat.f90:45:41: + + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | 1 +Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:43:40: + + 43 | character(len=:), allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:50:7: + + 50 | if (error /= 0) then + | ^ +Warning: ‘error’ is used uninitialized [-Wuninitialized] +../src/io/reader/genformat.f90:45:19: + + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | ^ +note: ‘error’ declared here +[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 +[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 ../src/disp/ncoord.f90:1041:34: 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) @@ -5342,8 +5524,65 @@ 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_project.f90.o -c ../src/freq/project.f90 -[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f +[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 +[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 +../src/io/writer/turbomole.f90:157:18: + + 157 | h = normalModes + | ^ +Warning: ‘h.offset’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: + + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: + + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: + + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: + + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: + + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: + + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: + + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: + + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: + + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer.f90.o -c ../src/io/writer.f90 +../src/io/writer.f90:36:66: + + 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) + | 1 +Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] +[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f ../src/disp/dftd3.f:345:4: 345 | 999 continue @@ -6039,88 +6278,7 @@ 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 -../src/io/reader/genformat.f90:45:41: - - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:43:40: - - 43 | character(len=:), allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:50:7: - - 50 | if (error /= 0) then - | ^ -Warning: ‘error’ is used uninitialized [-Wuninitialized] -../src/io/reader/genformat.f90:45:19: - - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | ^ -note: ‘error’ declared here -[195/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 -[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 -[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.offset’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer.f90.o -c ../src/io/writer.f90 -../src/io/writer.f90:36:66: - - 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) - | 1 -Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] -[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_data.f90.o -c ../src/iff/data.f90 -[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 +[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 ../src/solv/cpx.F90:115:31: 115 | subroutine print_cpcmx(self,verbose) @@ -6186,8 +6344,7 @@ 55 | subroutine setup_cpcmx(self, env, solvent) | 1 Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_data.f90.o -c ../src/type/data.f90 -[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 +[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 ../src/gfnff/gdisp0.f90:1072:60: 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik @@ -6358,9 +6515,91 @@ 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) | ^ Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 -[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 -[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 +[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_data.f90.o -c ../src/iff/data.f90 +[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 +[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 +[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_data.f90.o -c ../src/type/data.f90 +[208/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 +../src/xtb/repulsion.F90:186:41: + + 186 | real(wp) :: alpha, zeff, kExp, cutoff2 + | 1 +Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] +[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 +[210/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 +../src/gfnff/neighbor.f90:604:33: + + 604 | integer :: i,j,s,k,kk, lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:603:37: + + 603 | integer :: trVecInt2(3,iTrDim) + | 1 +Warning: Unused variable ‘trvecint2’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:555:48: + + 555 | integer :: k, l, iTrdum, sizenb, sizeindx, jdum + | 1 +Warning: Unused variable ‘sizeindx’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:525:20: + + 525 | integer :: j,k,iTr,counter,counter2 + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:377:21: + + 377 | 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.f90:296:17: + + 296 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then + | ^ +Warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] +../src/gfnff/neighbor.f90:144:20: + + 144 | real(wp) :: sh + | ^ +note: ‘sh’ was declared here +[211/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 +[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 +[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 +[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 +[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 +../src/type/coulomb.f90:177:21: + + 177 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 +../src/gfnff/gfnff_param.f90:356:31: + + 356 | subroutine gfnff_set_param(n, gen, param) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 +../src/lbfgs_anc/lbfgs.f90:161:25: + + 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) + | 1 +Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] +../src/lbfgs_anc/lbfgs.f90:117:32: + + 117 | integer :: thisiter, lastiter, mem + | 1 +Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] +../src/lbfgs_anc/lbfgs.f90:67:40: + + 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 ../src/disp/dftd4.F90:2124:51: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr @@ -6566,56 +6805,29 @@ 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 -[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 -[208/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 +[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 ../src/xtb/dispersion.f90:80:34: 80 | integer, allocatable :: itbl(:) | 1 Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] -[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 -../src/gfnff/neighbor.f90:604:33: - - 604 | integer :: i,j,s,k,kk, lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:603:37: - - 603 | integer :: trVecInt2(3,iTrDim) - | 1 -Warning: Unused variable ‘trvecint2’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:555:48: - - 555 | integer :: k, l, iTrdum, sizenb, sizeindx, jdum - | 1 -Warning: Unused variable ‘sizeindx’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:525:20: - - 525 | integer :: j,k,iTr,counter,counter2 - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:377:21: +[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 +../src/coulomb/gaussian.f90:145:21: - 377 | integer :: indx + 145 | logical :: exitRun | 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.f90:296:17: - - 296 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then - | ^ -Warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] -../src/gfnff/neighbor.f90:144:20: +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[221/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 +../src/coulomb/klopmanohno.f90:198:21: - 144 | real(wp) :: sh - | ^ -note: ‘sh’ was declared here -[210/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 + 198 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[222/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 +[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 +[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coffee.f90.o -c ../src/coffee.f90 +[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 +[226/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 ../src/xtb/gfn2.f90:878:27: 878 | logical :: valShell(0:3) @@ -6641,19 +6853,44 @@ 819 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[211/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 -../src/type/coulomb.f90:177:21: +[227/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_detrotra.f90.o -c ../src/detrotra.f90 +[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cube.f90.o -c ../src/cube.f90 +../src/cube.f90:223:40: - 177 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 -../src/gfnff/gfnff_param.f90:356:31: + 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: - 356 | subroutine gfnff_set_param(n, gen, param) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 + 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] +[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 ../src/xtb/gfn0.f90:792:22: 792 | integer :: iZp, iSh @@ -6684,47 +6921,107 @@ 767 | subroutine initCoulomb(self, nShell) | 1 Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 -../src/coulomb/gaussian.f90:145:21: +[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 +[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_anc.f90.o -c ../src/type/anc.f90 +../src/type/anc.f90:365:84: - 145 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 -../src/coulomb/klopmanohno.f90:198:21: + 20 | use xtb_mctc_blas + | 2 +...... + 365 | call dgemv('n',self%n3,self%nvar,1.0_wp,self%B,self%n3,self%coord,1,1.0_wp,xyz,1) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/type/anc.f90:361:18: - 198 | logical :: exitRun + 361 | real(wp) :: dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:17: + + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:19: + + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:21: + + 359 | integer :: m,i,j,k | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 -../src/xtb/repulsion.F90:186:41: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:15: - 186 | real(wp) :: alpha, zeff, kExp, cutoff2 - | 1 -Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 -[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 -[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 -[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 -[221/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 -[222/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 -../src/lbfgs_anc/lbfgs.f90:161:25: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:225:30: - 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: + 225 | subroutine generate_anc_packed(self,xyz,hess,pr) + | ^ +Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] +[232/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getname.f90.o -c ../src/getname.f90 +[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 +../src/generate_wsc.f90:32:24: - 117 | integer :: thisiter, lastiter, mem - | 1 -Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/lbfgs.f90:67:40: + 32 | integer :: ii,jj,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[234/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_header.f90.o -c ../src/header.f90 +[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 +../src/gfn_paramset.f90:60:7: - 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coffee.f90.o -c ../src/coffee.f90 -[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 + 60 | use xtb_aoparam, only : kpair + | 1 +Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] +../src/gfn_paramset.f90:47:42: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:34: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:50: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:42: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:34: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:50: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:42: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:34: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:50: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iniq.f90.o -c ../src/iniq.f90 +[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 ../src/gfnff/gfnff_ini2.f90:2173:23: 2173 | integer i,j,no,nc,iTr @@ -7225,145 +7522,7 @@ 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^ note: ‘im’ was declared here -[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 -[226/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_detrotra.f90.o -c ../src/detrotra.f90 -[227/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cube.f90.o -c ../src/cube.f90 -../src/cube.f90:223:40: - - 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/cube.f90:38:41: - - 38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis) - | 1 -Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument] -../src/cube.f90:63:23: - - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/cube.f90:62:18: - - 62 | real*8 thr,thr3,intcut,intcut2,boff - | 1 -Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:55: - - 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/cube.f90:63:30: - - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:53: - - 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod - | 1 -Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] -[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_anc.f90.o -c ../src/type/anc.f90 -../src/type/anc.f90:365:84: - - 20 | use xtb_mctc_blas - | 2 -...... - 365 | call dgemv('n',self%n3,self%nvar,1.0_wp,self%B,self%n3,self%coord,1,1.0_wp,xyz,1) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/type/anc.f90:361:18: - - 361 | real(wp) :: dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:17: - - 359 | integer :: m,i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:19: - - 359 | integer :: m,i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:21: - - 359 | integer :: m,i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:15: - - 359 | integer :: m,i,j,k - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:225:30: - - 225 | subroutine generate_anc_packed(self,xyz,hess,pr) - | ^ -Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 -[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 -../src/generate_wsc.f90:32:24: - - 32 | integer :: ii,jj,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getname.f90.o -c ../src/getname.f90 -[232/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 -../src/gfn_paramset.f90:60:7: - - 60 | use xtb_aoparam, only : kpair - | 1 -Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] -../src/gfn_paramset.f90:47:42: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:34: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:50: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:42: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:34: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:50: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:42: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:34: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:50: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_header.f90.o -c ../src/header.f90 -[234/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iniq.f90.o -c ../src/iniq.f90 -[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lidep.f90.o -c ../src/lidep.f90 +[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lidep.f90.o -c ../src/lidep.f90 ../src/lidep.f90:520:49: 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) @@ -7539,7 +7698,7 @@ 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lopt.f90.o -c ../src/lopt.f90 +[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lopt.f90.o -c ../src/lopt.f90 ../src/lopt.f90:235:9: 235 | 200 continue @@ -7595,283 +7754,7 @@ 39 | integer :: auxi | 1 Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 -../src/eeq_model.f90:1078:18: - - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1087:17: - - 1087 | real(wp) :: cf ! convergence factor - | 1 -Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1068:41: - - 1068 | real(wp),allocatable :: dAmatdL(:,:,:) - | 1 -Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:36: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1078:27: - - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1070:41: - - 1070 | real(wp),allocatable :: dXvecdL(:,:,:) - | 1 -Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:35: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:20: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:20: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:27: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:20: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:22: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:16: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:26: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:29: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1089:36: - - 1089 | integer :: rep_cn(3) - | 1 -Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:23: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:27: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:46: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1085:20: - - 1085 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:18: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:36: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:27: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:20: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:20: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:27: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:20: - - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:22: - - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:16: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:26: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:23: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:27: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:46: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:742:20: - - 742 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:383:27: - - 383 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:20: - - 381 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:22: - - 381 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:17: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:20: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:23: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:277:19: - - 277 | real(wp) :: t(3),dtmp,stmp(3) - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:17: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:20: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:23: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:247:19: - - 247 | real(wp) :: t(3) - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:184:22: - - 184 | real(wp) :: gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:17: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:22: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:27: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:32: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:96:44: - - 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:34: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:39: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:44: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:49: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printout.f90.o -c ../src/printout.f90 +[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printout.f90.o -c ../src/printout.f90 ../src/printout.f90:74:19: 74 | real(wp) :: dum5 @@ -7897,7 +7780,7 @@ 38 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_esp.f.o -c ../src/esp.f +[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_esp.f.o -c ../src/esp.f ../src/esp.f:404:17: 404 | integer i,j,k,nbin,bin(10) @@ -8013,7 +7896,7 @@ 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qpot.f90.o -c ../src/qpot.f90 +[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qpot.f90.o -c ../src/qpot.f90 ../src/qpot.f90:202:48: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 @@ -8114,7 +7997,7 @@ 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readin.f90.o -c ../src/readin.f90 +[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readin.f90.o -c ../src/readin.f90 ../src/readin.f90:337:31: 337 | subroutine readlog(fname,nat,at,xyz,nstruc) @@ -8140,7 +8023,7 @@ 292 | integer :: i,j,k,l,err | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 +[244/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 ../src/io/reader/orca.f90:50:41: 50 | integer :: error, ndim, ii, jj, jbatch, iline @@ -8151,11 +8034,287 @@ 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 -[244/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader.f90.o -c ../src/io/reader.f90 -[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 -[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 -[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 +[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 +[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader.f90.o -c ../src/io/reader.f90 +[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 +[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 +[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 +../src/eeq_model.f90:1078:18: + + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1087:17: + + 1087 | real(wp) :: cf ! convergence factor + | 1 +Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1068:41: + + 1068 | real(wp),allocatable :: dAmatdL(:,:,:) + | 1 +Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:36: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1078:27: + + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1070:41: + + 1070 | real(wp),allocatable :: dXvecdL(:,:,:) + | 1 +Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:35: + + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:20: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:20: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:27: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:20: + + 1075 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:22: + + 1075 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:16: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:26: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:29: + + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1089:36: + + 1089 | integer :: rep_cn(3) + | 1 +Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:23: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:27: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:46: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1085:20: + + 1085 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:18: + + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:36: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:27: + + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:20: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:20: + + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:27: + + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:20: + + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:22: + + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:16: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:26: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:23: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:27: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:46: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:742:20: + + 742 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:383:27: + + 383 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:20: + + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:22: + + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:17: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:20: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:23: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:277:19: + + 277 | real(wp) :: t(3),dtmp,stmp(3) + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:17: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:20: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:23: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:247:19: + + 247 | real(wp) :: t(3) + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:184:22: + + 184 | real(wp) :: gVec(3) + | 1 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:17: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:22: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:27: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:32: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:96:44: + + 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) + | 1 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:34: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:39: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:44: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:49: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] +[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 ../src/ptb/calculator.F90:183:45: 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & @@ -8231,7 +8390,147 @@ 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) | 1 Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] -[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 +[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_embedding.f90.o -c ../src/embedding.f90 +../src/embedding.f90:269:17: + + 269 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/embedding.f90:66:30: + + 66 | subroutine read_pcem(iunit,env,pcem,jData) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_filetools.F90.o -c ../src/filetools.F90 +[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 +../src/metadynamic.f90:195:41: + + 195 | subroutine set_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:39: + + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:43: + + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:91:46: + + 91 | subroutine load_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:21:37: + + 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:36:18: + + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:36:20: + + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:141:46: + + 141 | open(unit, file=metavar%fname, iostat=stat) + | ^ +Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] +../src/metadynamic.f90:126:40: + + 126 | integer :: ii, nn, mm, cc, stat, unit + | ^ +note: ‘unit’ declared here +[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_json.F90.o -c ../src/main/json.F90 +../src/main/json.F90:591:28: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:45: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:12: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:17: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:36: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:22: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:72:17: + + 72 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:72:28: + + 72 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:140:35: + + 140 | subroutine write_json_ptb_footer(ijson) + | ^ +Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] +../src/main/json.F90:187:34: + + 187 | subroutine write_json_bondorder(ijson, mol, wfn) + | ^ +Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] +../src/main/json.F90:258:41: + + 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) + | ^ +Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] +[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_restart.f90.o -c ../src/restart.f90 +../src/restart.f90:198:32: + + 198 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:177:27: + + 177 | 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] +[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 ../src/model_hessian.f90:2215:4: 2215 | 777 Do kAtom = 1, nAtoms @@ -8432,153 +8731,39 @@ 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^ note: ‘kl’ was declared here -[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_embedding.f90.o -c ../src/embedding.f90 -../src/embedding.f90:269:17: - - 269 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/embedding.f90:66:30: - - 66 | subroutine read_pcem(iunit,env,pcem,jData) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_json.F90.o -c ../src/main/json.F90 -../src/main/json.F90:591:28: - - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:45: - - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:12: - - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:17: - - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:36: - - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:22: - - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:17: - - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:28: - - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:140:35: - - 140 | subroutine write_json_ptb_footer(ijson) - | ^ -Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] -../src/main/json.F90:187:34: - - 187 | subroutine write_json_bondorder(ijson, mol, wfn) - | ^ -Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] -../src/main/json.F90:258:41: - - 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) - | ^ -Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] -[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_filetools.F90.o -c ../src/filetools.F90 -[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 -../src/metadynamic.f90:195:41: +[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 +../src/read_gfn_param.f90:30:44: - 195 | subroutine set_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:39: + 30 | (env, iunit,globpar,xtbData,initialize) + | 1 +Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] +[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_single.f90.o -c ../src/single.f90 +../src/single.f90:43:50: - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:43: + 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: - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:91:46: + 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: - 91 | subroutine load_metadynamic(metavar,nat,at,xyz) + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:21:37: - - 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:36:18: - - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:36:20: - - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:141:46: - - 141 | open(unit, file=metavar%fname, iostat=stat) - | ^ -Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] -../src/metadynamic.f90:126:40: - - 126 | integer :: ii, nn, mm, cc, stat, unit - | ^ -note: ‘unit’ declared here -[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_restart.f90.o -c ../src/restart.f90 -../src/restart.f90:198:32: - - 198 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:177:27: - - 177 | 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: +Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:24: - 47 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 -../src/read_gfn_param.f90:30:44: + 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: - 30 | (env, iunit,globpar,xtbData,initialize) - | 1 -Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] -[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shake_module.f90.o -c ../src/shake_module.f90 + 48 | type(tb_pcem) :: pcem + | 1 +Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] +[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shake_module.f90.o -c ../src/shake_module.f90 ../src/shake_module.f90:141:2: 141 | 99 ncons = nconsu @@ -8614,621 +8799,2564 @@ 53 | integer :: iat,jat,i,j,jmin | ^ note: ‘jmin’ was declared here -[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 -../src/shiftlp.f90:19:23: +[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline2.f90.o -c ../src/spline2.f90 +[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline3.f90.o -c ../src/spline3.f90 +../src/spline3.f90:151:27: - 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/shiftlp.f90:64:11: + 151 | integer ( kind = 4 ) info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_surfac.f.o -c ../src/surfac.f +../src/surfac.f:30:51: - 64 | ex=xsave - | ^ -Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:49: + 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: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘xsave’ was declared here -../src/shiftlp.f90:65:11: + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_splitparam.f90.o -c ../src/splitparam.f90 +../src/splitparam.f90:94:25: - 65 | ey=ysave - | ^ -Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:55: + 94 | subroutine cmafrag(nat,at,xyz,r1,r2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/splitparam.f90:67:18: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘ysave’ was declared here -../src/shiftlp.f90:66:11: + 67 | real(wp) :: r,f,rco + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/splitparam.f90:66:20: - 66 | ez=zsave - | ^ -Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:61: + 66 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_thermo.f90.o -c ../src/thermo.f90 +../src/thermo.f90:254:72: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘zsave’ was declared here -[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_single.f90.o -c ../src/single.f90 -../src/single.f90:43:50: + 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: - 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: + 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: - 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: + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] +../src/thermo.f90:80:36: - 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: + 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: - 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: + 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: - 48 | type(tb_pcem) :: pcem + 120 | real(wp) :: wofrot,RT | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_slater.f90.o -c ../src/slater.f90 -[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 -../src/gfnff/gfnff_eg.f90:2023:12: - - 2023 | A4=Amat - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/gfnff_eg.f90:2024:12: - - 2024 | x4=x - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/gfnff_eg.f90:1848:9: - - 1848 | A4=A - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/gfnff_eg.f90:1849:9: - - 1849 | x4=x - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/gfnff_eg.f90:1064:68: - - 1064 | write(*,'(10x,"No H-atom found in this bond ",i0,1x,i0)'), iat,jat - | 1 -Warning: Legacy Extension: Comma before i/o item list at (1) -../src/gfnff/gfnff_eg.f90:4275:27: +Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:37: - 4275 | integer :: iat, jat, izp, jzp, img - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4275:32: + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:32: - 4275 | integer :: iat, jat, izp, jzp, img + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu | 1 -Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4165:27: - - 4165 | integer :: iat, jat, izp, jzp, img - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4165:32: +Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:35:37: - 4165 | integer :: iat, jat, izp, jzp, img - | 1 -Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4130:42: + 35 | integer,allocatable :: ictdum(:,:) + | 1 +Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] +[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_param.f90.o -c ../src/docking/param.f90 +../src/docking/param.f90:1016:41: - 4130 | real(wp), allocatable :: dXvecdr(:,:,:) - | 1 -Warning: Unused variable ‘dxvecdr’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4056:20: + 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: - 4056 | real(wp) :: a(100) + 997 | integer :: iat, i, j | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4053:20: +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:997:26: - 4053 | real(wp) :: cfCurr - | 1 -Warning: Unused variable ‘cfcurr’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4055:43: + 997 | integer :: iat, i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:971:37: - 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin - | 1 -Warning: Unused variable ‘diffmin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4049:19: + 971 | real(wp) :: r, tr, xi(3), cntmp + | 1 +Warning: Unused variable ‘cntmp’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:971:19: - 4049 | real(wp) :: gPart, rPart + 971 | real(wp) :: r, tr, xi(3), cntmp | 1 -Warning: Unused variable ‘gpart’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4055:35: +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:899:29: - 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin + 899 | & lmo1, lmo2, rlmo1, rlmo2) + | 1 +Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument] +../src/docking/param.f90:899:35: + + 899 | & lmo1, lmo2, rlmo1, rlmo2) | 1 -Warning: Unused variable ‘gr_diff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4064:16: +Warning: Unused dummy argument ‘lmo2’ at (1) [-Wunused-dummy-argument] +../src/docking/param.f90:710:18: - 4064 | integer :: i,j,iter - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4055:26: + 710 | integer :: i, j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:577:18: - 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin - | 1 -Warning: Unused variable ‘mintmp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4049:26: + 577 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:564:18: - 4049 | real(wp) :: gPart, rPart - | 1 -Warning: Unused variable ‘rpart’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3515:38: + 564 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:327:59: - 3515 | pure elemental function create_erfCN(k,r,r0) result(count) - | 1 -Warning: Unused dummy argument ‘k’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:3267:16: + 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: - 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 - | 1 -Warning: Unused variable ‘linij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3267:22: + 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) + | 1 +Warning: Unused dummy argument ‘l2’ at (1) [-Wunused-dummy-argument] +../src/docking/param.f90:580:29: - 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 - | 1 -Warning: Unused variable ‘linik’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3267:28: + 580 | tmp = matmul(rotm, tmp) + | ^ +Warning: ‘__var_11_mmb.offset’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 - | 1 -Warning: Unused variable ‘linjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3254:62: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_11_mmb’ declared here +../src/docking/param.f90:580:29: - 3254 | subroutine batmgfnff_eg(n,iat,jat,kat,iTrj,iTrk,at,xyz,q,sqrab,srab,energy,g,ds,param,neigh) - | 1 -Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:3254:67: + 580 | tmp = matmul(rotm, tmp) + | ^ +Warning: ‘__var_11_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 3254 | subroutine batmgfnff_eg(n,iat,jat,kat,iTrj,iTrk,at,xyz,q,sqrab,srab,energy,g,ds,param,neigh) - | 1 -Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:3142:40: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_11_mmb’ declared here +../src/docking/param.f90:580:29: - 3142 | real*8 drax(3),drbx(3),drab(3),drm(3) - | 1 -Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3145:15: + 580 | tmp = matmul(rotm, tmp) + | ^ +Warning: ‘__var_11_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 3145 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo - | 1 -Warning: Unused variable ‘ex1_a’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3145:21: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_11_mmb’ declared here +../src/docking/param.f90:580:29: - 3145 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo - | 1 -Warning: Unused variable ‘ex2_a’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3149:13: + 580 | tmp = matmul(rotm, tmp) + | ^ +Warning: ‘__var_11_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 3149 | real*8 gqa,gqb,gqx - | 1 -Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3149:17: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_11_mmb’ declared here +../src/docking/param.f90:580:29: - 3149 | real*8 gqa,gqb,gqx - | 1 -Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3149:21: + 580 | tmp = matmul(rotm, tmp) + | ^ +Warning: ‘__var_11_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 3149 | real*8 gqa,gqb,gqx - | 1 -Warning: Unused variable ‘gqx’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3152:12: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_11_mmb’ declared here +../src/docking/param.f90:566:29: - 3152 | integer i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3152:14: + 566 | xyz = matmul(rotm, xyz) + | ^ +Warning: ‘__var_7_mmb.offset’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 3152 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3147:12: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_7_mmb’ declared here +../src/docking/param.f90:566:29: - 3147 | real*8 qa,qb,qx - | 1 -Warning: Unused variable ‘qa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3141:41: + 566 | xyz = matmul(rotm, xyz) + | ^ +Warning: ‘__var_7_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 3141 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 - | 1 -Warning: Unused variable ‘rax4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3141:46: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_7_mmb’ declared here +../src/docking/param.f90:566:29: - 3141 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 - | 1 -Warning: Unused variable ‘rbx4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2827:15: + 566 | xyz = matmul(rotm, xyz) + | ^ +Warning: ‘__var_7_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 2827 | integer D - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2831:17: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_7_mmb’ declared here +../src/docking/param.f90:566:29: - 2831 | real*8 delr - | 1 -Warning: Unused variable ‘delr’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2798:43: + 566 | xyz = matmul(rotm, xyz) + | ^ +Warning: ‘__var_7_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 2798 | real*8 drah(3),drbh(3),drab(3),drm(3) - | 1 -Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2810:17: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_7_mmb’ declared here +../src/docking/param.f90:566:29: - 2810 | real*8 eabh - | 1 -Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2776:52: + 566 | xyz = matmul(rotm, xyz) + | ^ +Warning: ‘__var_7_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/docking/param.f90:1233:28: - 2776 | & gdr,param,topo,neigh,sigma,exitRun, mcf_ehb) - | 1 -Warning: Unused dummy argument ‘exitrun’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2814:16: + 1233 | end module xtb_docking_param + | ^ +note: ‘__var_7_mmb’ declared here +[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 +../src/main/geometry.f90:131:16: - 2814 | real*8 gqa,gqb,gqh + 131 | integer :: i,j,k,l,m | 1 -Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2814:20: - - 2814 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2814:24: +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:18: - 2814 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2828:32: + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:19: - 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2828:48: + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:24: - 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR - | 1 -Warning: Unused variable ‘itrdum’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2828:37: + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:18: - 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR - | 1 -Warning: Unused variable ‘lina’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2821:21: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:22: - 2821 | logical mask_nb,t_mask(20) - | 1 -Warning: Unused variable ‘mask_nb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2820:20: + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:20: - 2820 | real*8 outl_nb,outl_nb_tot + 131 | integer :: i,j,k,l,m | 1 -Warning: Unused variable ‘outl_nb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2795:44: - - 2795 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2805:18: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:22: - 2805 | real*8 ratio,qhoutl,radab - | 1 -Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2795:49: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:24: - 2795 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2775:63: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:149:25: - 2775 | subroutine abhgfnff_eg3(n,A,B,H,iTrA,iTrB,C,iTrC,at,xyz,q,sqrab,srab,energy,& - | 1 -Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2775:68: + 149 | real(wp) :: moments(3) + | 1 +Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:18: - 2775 | subroutine abhgfnff_eg3(n,A,B,H,iTrA,iTrB,C,iTrC,at,xyz,q,sqrab,srab,energy,& - | 1 -Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2802:27: + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:23: - 2802 | real*8 phi,phi0,r0,t0,fc,tshift,bshift - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2794:15: + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:462:29: - 2794 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2794:18: + 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: - 2794 | real*8 xm,ym,zm + 290 | integer :: imax,imin | 1 -Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2794:21: +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:290:23: - 2794 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2497:18: + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:419:27: - 2497 | real*8 denom,ratio,qhoutl,radab - | 1 -Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2493:43: + 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 +../src/axis_trafo.f90:369:5: - 2493 | real*8 drah(3),drbh(3),drab(3),drm(3),dralp(3),drblp(3) - | 1 -Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2502:17: + 369 | 80 evec(j,1)=-evec(j,1) + | 1 +Warning: Label 80 at (1) defined but not used [-Wunused-label] +../src/axis_trafo.f90:305:34: - 2502 | real*8 eabh - | 1 -Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2506:16: + 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:206:30: - 2506 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2506:20: + 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:115:28: - 2506 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2506:24: + 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:21:27: - 2506 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2526:17: + 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +[268/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scc_core.f90.o -c ../src/scc_core.f90 +../src/scc_core.f90:801:8: - 2526 | integer i,j,nbb,inb,iTr!,iTrDum - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2491:44: + 801 | H4 = H + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/scc_core.f90:802:8: - 2491 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2497:24: + 802 | S4 = S + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/scc_core.f90:1462:23: - 2497 | real*8 denom,ratio,qhoutl,radab - | 1 -Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2491:49: + 1462 | real(wp) ntot,fracz + | 1 +Warning: Unused variable ‘fracz’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1450:59: - 2491 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2474:60: + 1450 | subroutine setzshell(xtbData,n,at,nshell,z,zsh,e,gfn_method) + | 1 +Warning: Unused dummy argument ‘gfn_method’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:1463:41: - 2474 | subroutine abhgfnff_eg2_rnr(n,A,B,H,iTrA,iTrB,at,xyz,q,sqrab,srab,energy,gdr,param,topo,neigh,sigma, mcf_ehb) - | 1 -Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2474:65: + 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver + | 1 +Warning: Unused variable ‘iver’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1463:14: - 2474 | subroutine abhgfnff_eg2_rnr(n,A,B,H,iTrA,iTrB,at,xyz,q,sqrab,srab,energy,gdr,param,topo,neigh,sigma, mcf_ehb) - | 1 -Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2490:15: + 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1463:36: - 2490 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2490:18: + 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver + | 1 +Warning: Unused variable ‘lll’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1416:59: - 2490 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2490:21: + 1416 | subroutine iniqshell(xtbData,n,at,z,nshell,q,qsh,gfn_method) + | 1 +Warning: Unused dummy argument ‘gfn_method’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:1427:45: - 2490 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2251:18: + 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver + | 1 +Warning: Unused variable ‘iver’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1427:18: - 2251 | real*8 denom,ratio,qhoutl,radab + 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver | 1 -Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2247:43: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1427:40: - 2247 | real*8 drah(3),drbh(3),drab(3),drm(3) - | 1 -Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2256:17: + 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver + | 1 +Warning: Unused variable ‘lll’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1397:17: - 2256 | real*8 eabh + 1397 | integer i,j,ii,jj,js,mmm(20) | 1 -Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2260:16: - - 2260 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2260:20: - - 2260 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2260:24: +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1355:23: - 2260 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2272:17: + 1355 | integer i,j,ii,jj,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1349:19: - 2272 | integer i,j,inb,iTr!,iTrDum!,ij,lina - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2245:44: + 1349 | subroutine mpopsh(n,nao,nshell,ao2sh,S,P,qsh) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:1323:23: - 2245 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2251:24: + 1323 | integer i,j,ii,jj,ij,is,js,mmm(20) + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1293:19: - 2251 | real*8 denom,ratio,qhoutl,radab - | 1 -Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2245:49: + 1293 | subroutine mpopao(n,nao,S,P,qao) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:1274:23: - 2245 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2227:63: + 1274 | integer i,j,ii,jj,ij,is,js + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1274:26: - 2227 | subroutine abhgfnff_eg2new(n,A,B,H,iTrA,iTrB,nbb,at,xyz,q,sqrab, & - | 1 -Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2228:22: + 1274 | integer i,j,ii,jj,ij,is,js + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1274:29: - 2228 | & srab,energy,gdr, param,topo,neigh,sigma, mcf_ehb) - | 1 -Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2244:15: + 1274 | integer i,j,ii,jj,ij,is,js + | 1 +Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1245:23: - 2244 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2244:18: + 1245 | integer i,j,ii,jj,ij,is,js + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1245:26: - 2244 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2244:21: + 1245 | integer i,j,ii,jj,ij,is,js + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1245:29: - 2244 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2081:43: + 1245 | integer i,j,ii,jj,ij,is,js + | 1 +Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:1194:44: - 2081 | real*8 drah(3),drbh(3),drab(3),drm(3) - | 1 -Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2087:17: + 1194 | subroutine get_unrestricted_wiberg(n,ndim,at,xyz,Pa,Pb,S,wb,fila2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:1159:31: - 2087 | real*8 eabh - | 1 -Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2091:16: + 1159 | subroutine get_wiberg(n,ndim,at,xyz,P,S,wb,fila2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:970:31: - 2091 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2091:20: + 970 | integer :: ncycle,i,j,m,k,i1,i2 + | 1 +Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:970:34: - 2091 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2091:24: + 970 | integer :: ncycle,i,j,m,k,i1,i2 + | 1 +Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:970:24: - 2091 | real*8 gqa,gqb,gqh + 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1 -Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2095:15: - - 2095 | integer i,j!,iTrDum ! ij,lina - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2095:17: - - 2095 | integer i,j!,iTrDum ! ij,lina - | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2084:27: +../src/scc_core.f90:970:28: - 2084 | real*8 gi,denom,ratio,tmp,qhoutl,radab,rahprbh - | 1 -Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2079:15: + 970 | integer :: ncycle,i,j,m,k,i1,i2 + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:970:26: - 2079 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2079:18: + 970 | integer :: ncycle,i,j,m,k,i1,i2 + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:874:36: - 2079 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2079:21: + 874 | subroutine solve(full,ndim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:886:12: - 2079 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1925:34: + 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:886:42: - 1925 | real(wp),allocatable :: A (:,:), x_right(:) - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1922:25: + 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:886:14: - 1922 | integer :: m,i,j,k,ii,ij - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1924:33: + 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:886:46: - 1924 | real(wp) :: gammij,tsqrt2pi,r2,tmp - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1782:33: + 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf + | 1 +Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:886:39: - 1782 | real(wp) :: gammij,tsqrt2pi,r2,tmp - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:13: + 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:889:20: - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:41: + 889 | real(wp) w0,w1,t0,t1 + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:889:23: - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1629:25: + 889 | real(wp) w0,w1,t0,t1 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:889:14: - 1629 | real*8 dampjl,damp2jl,valijklff - | 1 -Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1629:17: + 889 | real(wp) w0,w1,t0,t1 + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:889:17: - 1629 | real*8 dampjl,damp2jl,valijklff + 889 | real(wp) w0,w1,t0,t1 | 1 -Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1625:24: +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:772:37: - 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:24: + 772 | subroutine solve4(full,ndim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:787:35: - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:32: + 787 | real(wp),allocatable :: aux (:) + | 1 +Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:785:12: - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:50: + 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:772:33: - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:13: + 772 | subroutine solve4(full,ndim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:785:42: + + 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:785:14: + + 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:785:46: + + 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf + | 1 +Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:785:39: + + 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:788:20: + + 788 | real(wp) w0,w1,t0,t1 + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:788:23: + + 788 | real(wp) w0,w1,t0,t1 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:788:14: + + 788 | real(wp) w0,w1,t0,t1 + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:788:17: + + 788 | real(wp) w0,w1,t0,t1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:729:31: + + 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:704:21: + + 704 | real(wp) :: rab,k1,rr,r,rf1,rf2,dx,dy,dz,a + | 1 +Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:655:28: + + 655 | pure subroutine electro(n,at,nbf,nshell,ies,H0,P,dq,dqsh,es,scc) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:668:18: + + 668 | real(wp) :: ehb ! not used + | 1 +Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:671:18: + + 671 | real(wp) :: h,t + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:368:22: + + 368 | real(wp) :: eh1,dum,tgb + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:368:18: + + 368 | real(wp) :: eh1,dum,tgb + | 1 +Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:365:19: + + 365 | integer :: i,ii,j,jj,k,kk,l,m + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:366:21: + + 366 | integer :: ishell,jshell + | 1 +Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:365:24: + + 365 | integer :: i,ii,j,jj,k,kk,l,m + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:366:28: + + 366 | integer :: ishell,jshell + | 1 +Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:365:29: + + 365 | integer :: i,ii,j,jj,k,kk,l,m + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:365:31: + + 365 | integer :: i,ii,j,jj,k,kk,l,m + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:365:33: + + 365 | integer :: i,ii,j,jj,k,kk,l,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:241:23: + + 241 | & minpr,pr, & + | 1 +Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:231:33: + + 231 | & q,dipm,qp,qq,qlmom,qsh,zsh, & + | 1 +Warning: Unused dummy argument ‘qlmom’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:367:17: + + 367 | real(wp) :: t8,t9 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:367:20: + + 367 | real(wp) :: t8,t9 + | 1 +Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:368:26: + + 368 | real(wp) :: eh1,dum,tgb + | 1 +Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:239:35: + + 239 | & H0,H,S,dpint,qpint,X,P,ies, & + | 1 +Warning: Unused dummy argument ‘x’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:229:26: + + 229 | subroutine scc(env,xtbData,solver,n,nel,nopen,ndim,ndp,nqp,nmat,nshell, & + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:151:61: + + 151 | H,S,dpint,qpint,vs,vd,vq,aoat2,ao2sh) + | 1 +Warning: Unused dummy argument ‘ao2sh’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:150:32: + + 150 | subroutine addAnisotropicH1(n,at,ndim,nshell,nmat,ndp,nqp,matlist,mdlst,mqlst,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:176:21: + + 176 | integer :: ishell,jshell + | 1 +Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:176:28: + + 176 | integer :: ishell,jshell + | 1 +Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:175:23: + + 175 | integer :: ii,jj,kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:150:44: + + 150 | subroutine addAnisotropicH1(n,at,ndim,nshell,nmat,ndp,nqp,matlist,mdlst,mqlst,& + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:177:25: + + 177 | real(wp) :: dum,eh1,t8,t9,tgb + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:177:28: + + 177 | real(wp) :: dum,eh1,t8,t9,tgb + | 1 +Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:177:32: + + 177 | real(wp) :: dum,eh1,t8,t9,tgb + | 1 +Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:111:32: + + 111 | & H0, S, shellShift, aoat2, ao2sh) + | 1 +Warning: Unused dummy argument ‘aoat2’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:110:33: + + 110 | subroutine buildIsotropicH1(n, at, ndim, nshell, nmat, matlist, H, & + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/scc_core.f90:129:18: + + 129 | real(wp) :: dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:128:17: + + 128 | integer :: ii,jj,kk + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:128:20: + + 128 | integer :: ii,jj,kk + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:128:23: + + 128 | integer :: ii,jj,kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:130:21: + + 130 | real(wp) :: eh1,t8,t9,tgb,h1 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:130:24: + + 130 | real(wp) :: eh1,t8,t9,tgb,h1 + | 1 +Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:130:28: + + 130 | real(wp) :: eh1,t8,t9,tgb,h1 + | 1 +Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] +../src/scc_core.f90:729:24: + + 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) + | ^ +Warning: ‘setespot’ defined but not used [-Wunused-function] +[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 +../src/gfnff/gfnff_qm.f90:22:26: + + 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) + | 1 +Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] +[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_geosum.f90.o -c ../src/geosum.f90 +../src/geosum.f90:34:22: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:16: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:28: + + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:35:26: + + 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:26: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:34: + + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:13: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:20: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:24: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:28: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] +[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_grad_core.f90.o -c ../src/grad_core.f90 +../src/grad_core.f90:33:41: + + 33 | integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/) + | 1 +Warning: Unused PRIVATE module variable ‘mmm’ declared at (1) [-Wunused-value] +../src/grad_core.f90:47:35: + + 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:47:39: + + 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz + | 1 +Warning: Unused variable ‘rf1’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:47:43: + + 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz + | 1 +Warning: Unused variable ‘rf2’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:42: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:46: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t11’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:54: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t13’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:34: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:50: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] +[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intmodes.f90.o -c ../src/intmodes.f90 +../src/intmodes.f90:897:26: + + 897 | pure subroutine cma(nat,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:275:18: + + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:275:33: + + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:264:33: + + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + | 1 +Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:264:40: + + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:276:16: + + 276 | real(wp) :: r,sum3(3),one + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:106:21: + + 106 | subroutine bzmat(n,at,xyzin,bmat) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:117:23: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:29: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:26: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:37:28: + + 37 | integer k,j,kl,l,lend,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:36:16: + + 36 | real(wp) norm + | 1 +Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] +[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hessian.F90.o -c ../src/hessian.F90 +../src/hessian.F90:574:43: + + 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] +../src/hessian.F90:680:17: + + 680 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.offset’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:677:37: + + 677 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:680:17: + + 680 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:677:37: + + 677 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:680:17: + + 680 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:677:37: + + 677 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:680:17: + + 680 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:677:37: + + 677 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:680:17: + + 680 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:677:37: + + 677 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:616:61: + + 616 | 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.f90:616:35: + + 616 | 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.f90:612:43: + + 612 | 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.f90:613:14: + + 613 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:613:17: + + 613 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:617:14: + + 617 | 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.f90:617:38: + + 617 | 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.f90:617:41: + + 617 | 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.f90:617:35: + + 617 | 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.f90:617:44: + + 617 | 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.f90:617:18: + + 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:617:29: + + 617 | 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.f90:617:20: + + 617 | 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.f90:617:47: + + 617 | 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.f90:617:50: + + 617 | 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.f90:617:32: + + 617 | 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.f90:566:16: + + 566 | & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian.f90:566:21: + + 566 | & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian.f90:614:47: + + 614 | 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.f90:615:57: + + 615 | 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.f90:616:48: + + 616 | 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.f90:612:18: + + 612 | 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.f90:612:21: + + 612 | 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.f90:615:37: + + 615 | 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.f90:615:44: + + 615 | 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.f90:614:25: + + 614 | 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.f90:614:34: + + 614 | 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.f90:614:43: + + 614 | 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.f90:615:30: + + 615 | 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.f90:611:57: + + 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:611:53: + + 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:611:48: + + 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:612:15: + + 612 | 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.f90:616:22: + + 616 | 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.f90:611:31: + + 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:611:37: + + 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:611:43: + + 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:612:27: + + 612 | 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.f90:612:30: + + 612 | 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.f90:612:33: + + 612 | 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.f90:612:36: + + 612 | 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.f90:611:16: + + 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:611:21: + + 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:611:26: + + 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:612:24: + + 612 | 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.f90:412:49: + + 412 | 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.f90:416:61: + + 416 | 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.f90:416:35: + + 416 | 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.f90:412:43: + + 412 | 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.f90:413:14: + + 413 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:413:17: + + 413 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:417:53: + + 417 | 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.f90:417:14: + + 417 | 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.f90:417:38: + + 417 | 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.f90:417:41: + + 417 | 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.f90:417:35: + + 417 | 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.f90:417:44: + + 417 | 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.f90:417:18: + + 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:417:29: + + 417 | 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.f90:417:20: + + 417 | 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.f90:417:47: + + 417 | 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.f90:417:50: + + 417 | 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.f90:417:32: + + 417 | 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.f90:368:75: + + 368 | subroutine build_dSDQH0(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian.f90:368:80: + + 368 | subroutine build_dSDQH0(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian.f90:414:47: + + 414 | 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.f90:415:57: + + 415 | 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.f90:416:48: + + 416 | 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.f90:412:18: + + 412 | 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.f90:412:21: + + 412 | 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.f90:415:37: + + 415 | 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.f90:415:44: + + 415 | 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.f90:414:25: + + 414 | 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.f90:414:34: + + 414 | 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.f90:414:43: + + 414 | 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.f90:415:30: + + 415 | 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.f90:411:57: + + 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:411:53: + + 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:411:48: + + 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:412:15: + + 412 | 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.f90:416:22: + + 416 | 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.f90:411:31: + + 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:411:37: + + 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:411:43: + + 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:412:27: + + 412 | 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.f90:412:30: + + 412 | 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.f90:412:33: + + 412 | 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.f90:412:36: + + 412 | 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.f90:411:16: + + 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:411:21: + + 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:411:26: + + 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:412:24: + + 412 | 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.f90:187:49: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:187:52: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:190:19: + + 190 | 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/xtb/hamiltonian.f90:186:14: + + 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:186:17: + + 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:186:20: + + 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:187:43: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:189:27: + + 189 | real(wp) ra(3),rb(3),f1,f2,point(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:189:30: + + 189 | real(wp) ra(3),rb(3),f1,f2,point(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:184:14: + + 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:184:38: + + 184 | 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/xtb/hamiltonian.f90:184:41: + + 184 | 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/xtb/hamiltonian.f90:184:35: + + 184 | 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/xtb/hamiltonian.f90:184:44: + + 184 | 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/xtb/hamiltonian.f90:184:18: + + 184 | 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/xtb/hamiltonian.f90:184:29: + + 184 | 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/xtb/hamiltonian.f90:184:20: + + 184 | 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/xtb/hamiltonian.f90:184:47: + + 184 | 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/xtb/hamiltonian.f90:184:50: + + 184 | 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/xtb/hamiltonian.f90:184:32: + + 184 | 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/xtb/hamiltonian.f90:146:50: + + 146 | subroutine build_SDQH0(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian.f90:190:27: + + 190 | 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/xtb/hamiltonian.f90:187:18: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:187:21: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:186:34: + + 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:186:30: + + 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:186:25: + + 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:187:15: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:185:36: + + 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:185:42: + + 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:187:27: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:187:30: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:187:33: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:187:36: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:187:41: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:185:26: + + 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:185:31: + + 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:187:24: + + 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian.f90:712:64: + + 712 | g_xyz(ixyz) = g_xyz(ixyz)+stmp+dtmp+qtmp + | ^ +Warning: ‘stmp’ may be used uninitialized [-Wmaybe-uninitialized] +../src/xtb/hamiltonian.f90:614:16: + + 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | ^ +note: ‘stmp’ was declared here +[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constr.f90.o -c ../src/constr.f90 +../src/constr.f90:174:13: + + 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/constr.f90:174:60: + + 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 + | 1 +Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] +../src/constr.f90:173:66: + + 173 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d + | 1 +Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] +../src/constr.f90:495:42: + + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:495:47: + + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:500:52: + + 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:820:15: + + 820 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/constr.f90:820:19: + + 820 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:821:31: + + 821 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:26: + + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:29: + + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:23: + + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] +../src/constr.f90:575:42: + + 575 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:575:47: + + 575 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:580:52: + + 580 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:1000:27: + + 1000 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1000:32: + + 1000 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1032:27: + + 1032 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1032:32: + + 1032 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1198:80: + + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2ij’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:16: + + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2ij’ was declared here +../src/constr.f90:1198:80: + + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2ik’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:26: + + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2ik’ was declared here +../src/constr.f90:1198:80: + + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2jk’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:21: + + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2jk’ was declared here +[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 +../src/gfnff/gfnff_eg.f90:2023:12: + + 2023 | A4=Amat + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/gfnff_eg.f90:2024:12: + + 2024 | x4=x + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/gfnff_eg.f90:1848:9: + + 1848 | A4=A + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/gfnff_eg.f90:1849:9: + + 1849 | x4=x + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/gfnff_eg.f90:1064:68: + + 1064 | write(*,'(10x,"No H-atom found in this bond ",i0,1x,i0)'), iat,jat + | 1 +Warning: Legacy Extension: Comma before i/o item list at (1) +../src/gfnff/gfnff_eg.f90:4275:27: + + 4275 | integer :: iat, jat, izp, jzp, img + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4275:32: + + 4275 | integer :: iat, jat, izp, jzp, img + | 1 +Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4165:27: + + 4165 | integer :: iat, jat, izp, jzp, img + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4165:32: + + 4165 | integer :: iat, jat, izp, jzp, img + | 1 +Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4130:42: + + 4130 | real(wp), allocatable :: dXvecdr(:,:,:) + | 1 +Warning: Unused variable ‘dxvecdr’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4056:20: + + 4056 | real(wp) :: a(100) + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4053:20: + + 4053 | real(wp) :: cfCurr + | 1 +Warning: Unused variable ‘cfcurr’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4055:43: + + 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin + | 1 +Warning: Unused variable ‘diffmin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4049:19: + + 4049 | real(wp) :: gPart, rPart + | 1 +Warning: Unused variable ‘gpart’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4055:35: + + 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin + | 1 +Warning: Unused variable ‘gr_diff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4064:16: + + 4064 | integer :: i,j,iter + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4055:26: + + 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin + | 1 +Warning: Unused variable ‘mintmp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4049:26: + + 4049 | real(wp) :: gPart, rPart + | 1 +Warning: Unused variable ‘rpart’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3515:38: + + 3515 | pure elemental function create_erfCN(k,r,r0) result(count) + | 1 +Warning: Unused dummy argument ‘k’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:3267:16: + + 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 + | 1 +Warning: Unused variable ‘linij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3267:22: + + 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 + | 1 +Warning: Unused variable ‘linik’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3267:28: + + 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 + | 1 +Warning: Unused variable ‘linjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3254:62: + + 3254 | subroutine batmgfnff_eg(n,iat,jat,kat,iTrj,iTrk,at,xyz,q,sqrab,srab,energy,g,ds,param,neigh) + | 1 +Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:3254:67: + + 3254 | subroutine batmgfnff_eg(n,iat,jat,kat,iTrj,iTrk,at,xyz,q,sqrab,srab,energy,g,ds,param,neigh) + | 1 +Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:3142:40: + + 3142 | real*8 drax(3),drbx(3),drab(3),drm(3) + | 1 +Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3145:15: + + 3145 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo + | 1 +Warning: Unused variable ‘ex1_a’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3145:21: + + 3145 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo + | 1 +Warning: Unused variable ‘ex2_a’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3149:13: + + 3149 | real*8 gqa,gqb,gqx + | 1 +Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3149:17: + + 3149 | real*8 gqa,gqb,gqx + | 1 +Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3149:21: + + 3149 | real*8 gqa,gqb,gqx + | 1 +Warning: Unused variable ‘gqx’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3152:12: + + 3152 | integer i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3152:14: + + 3152 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3147:12: + + 3147 | real*8 qa,qb,qx + | 1 +Warning: Unused variable ‘qa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3141:41: + + 3141 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 + | 1 +Warning: Unused variable ‘rax4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3141:46: + + 3141 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 + | 1 +Warning: Unused variable ‘rbx4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2827:15: + + 2827 | integer D + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2831:17: + + 2831 | real*8 delr + | 1 +Warning: Unused variable ‘delr’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2798:43: + + 2798 | real*8 drah(3),drbh(3),drab(3),drm(3) + | 1 +Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2810:17: + + 2810 | real*8 eabh + | 1 +Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2776:52: + + 2776 | & gdr,param,topo,neigh,sigma,exitRun, mcf_ehb) + | 1 +Warning: Unused dummy argument ‘exitrun’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2814:16: + + 2814 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2814:20: + + 2814 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2814:24: + + 2814 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2828:32: + + 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2828:48: + + 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR + | 1 +Warning: Unused variable ‘itrdum’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2828:37: + + 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR + | 1 +Warning: Unused variable ‘lina’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2821:21: + + 2821 | logical mask_nb,t_mask(20) + | 1 +Warning: Unused variable ‘mask_nb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2820:20: + + 2820 | real*8 outl_nb,outl_nb_tot + | 1 +Warning: Unused variable ‘outl_nb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2795:44: + + 2795 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2805:18: + + 2805 | real*8 ratio,qhoutl,radab + | 1 +Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2795:49: + + 2795 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2775:63: + + 2775 | subroutine abhgfnff_eg3(n,A,B,H,iTrA,iTrB,C,iTrC,at,xyz,q,sqrab,srab,energy,& + | 1 +Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2775:68: + + 2775 | subroutine abhgfnff_eg3(n,A,B,H,iTrA,iTrB,C,iTrC,at,xyz,q,sqrab,srab,energy,& + | 1 +Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2802:27: + + 2802 | real*8 phi,phi0,r0,t0,fc,tshift,bshift + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2794:15: + + 2794 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2794:18: + + 2794 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2794:21: + + 2794 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2497:18: + + 2497 | real*8 denom,ratio,qhoutl,radab + | 1 +Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2493:43: + + 2493 | real*8 drah(3),drbh(3),drab(3),drm(3),dralp(3),drblp(3) + | 1 +Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2502:17: + + 2502 | real*8 eabh + | 1 +Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2506:16: + + 2506 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2506:20: + + 2506 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2506:24: + + 2506 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2526:17: + + 2526 | integer i,j,nbb,inb,iTr!,iTrDum + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2491:44: + + 2491 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2497:24: + + 2497 | real*8 denom,ratio,qhoutl,radab + | 1 +Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2491:49: + + 2491 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2474:60: + + 2474 | subroutine abhgfnff_eg2_rnr(n,A,B,H,iTrA,iTrB,at,xyz,q,sqrab,srab,energy,gdr,param,topo,neigh,sigma, mcf_ehb) + | 1 +Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2474:65: + + 2474 | subroutine abhgfnff_eg2_rnr(n,A,B,H,iTrA,iTrB,at,xyz,q,sqrab,srab,energy,gdr,param,topo,neigh,sigma, mcf_ehb) + | 1 +Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2490:15: + + 2490 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2490:18: + + 2490 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2490:21: + + 2490 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2251:18: + + 2251 | real*8 denom,ratio,qhoutl,radab + | 1 +Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2247:43: + + 2247 | real*8 drah(3),drbh(3),drab(3),drm(3) + | 1 +Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2256:17: + + 2256 | real*8 eabh + | 1 +Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2260:16: + + 2260 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2260:20: + + 2260 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2260:24: + + 2260 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2272:17: + + 2272 | integer i,j,inb,iTr!,iTrDum!,ij,lina + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2245:44: + + 2245 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2251:24: + + 2251 | real*8 denom,ratio,qhoutl,radab + | 1 +Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2245:49: + + 2245 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2227:63: + + 2227 | subroutine abhgfnff_eg2new(n,A,B,H,iTrA,iTrB,nbb,at,xyz,q,sqrab, & + | 1 +Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2228:22: + + 2228 | & srab,energy,gdr, param,topo,neigh,sigma, mcf_ehb) + | 1 +Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2244:15: + + 2244 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2244:18: + + 2244 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2244:21: + + 2244 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2081:43: + + 2081 | real*8 drah(3),drbh(3),drab(3),drm(3) + | 1 +Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2087:17: + + 2087 | real*8 eabh + | 1 +Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2091:16: + + 2091 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2091:20: + + 2091 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2091:24: + + 2091 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2095:15: + + 2095 | integer i,j!,iTrDum ! ij,lina + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2095:17: + + 2095 | integer i,j!,iTrDum ! ij,lina + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2084:27: + + 2084 | real*8 gi,denom,ratio,tmp,qhoutl,radab,rahprbh + | 1 +Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2079:15: + + 2079 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2079:18: + + 2079 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2079:21: + + 2079 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1925:34: + + 1925 | real(wp),allocatable :: A (:,:), x_right(:) + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1922:25: + + 1922 | integer :: m,i,j,k,ii,ij + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1924:33: + + 1924 | real(wp) :: gammij,tsqrt2pi,r2,tmp + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1782:33: + + 1782 | real(wp) :: gammij,tsqrt2pi,r2,tmp + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:13: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:41: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1629:25: + + 1629 | real*8 dampjl,damp2jl,valijklff + | 1 +Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1629:17: + + 1629 | real*8 dampjl,damp2jl,valijklff + | 1 +Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1625:24: + + 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:24: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:32: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:50: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:13: 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 @@ -10238,602 +12366,7 @@ 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb | ^ note: ‘atnb’ was declared here -[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scc_core.f90.o -c ../src/scc_core.f90 -../src/scc_core.f90:801:8: - - 801 | H4 = H - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/scc_core.f90:802:8: - - 802 | S4 = S - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/scc_core.f90:1462:23: - - 1462 | real(wp) ntot,fracz - | 1 -Warning: Unused variable ‘fracz’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1450:59: - - 1450 | subroutine setzshell(xtbData,n,at,nshell,z,zsh,e,gfn_method) - | 1 -Warning: Unused dummy argument ‘gfn_method’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:1463:41: - - 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver - | 1 -Warning: Unused variable ‘iver’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1463:14: - - 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1463:36: - - 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver - | 1 -Warning: Unused variable ‘lll’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1416:59: - - 1416 | subroutine iniqshell(xtbData,n,at,z,nshell,q,qsh,gfn_method) - | 1 -Warning: Unused dummy argument ‘gfn_method’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:1427:45: - - 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver - | 1 -Warning: Unused variable ‘iver’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1427:18: - - 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1427:40: - - 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver - | 1 -Warning: Unused variable ‘lll’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1397:17: - - 1397 | integer i,j,ii,jj,js,mmm(20) - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1355:23: - - 1355 | integer i,j,ii,jj,ij - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1349:19: - - 1349 | subroutine mpopsh(n,nao,nshell,ao2sh,S,P,qsh) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:1323:23: - - 1323 | integer i,j,ii,jj,ij,is,js,mmm(20) - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1293:19: - - 1293 | subroutine mpopao(n,nao,S,P,qao) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:1274:23: - - 1274 | integer i,j,ii,jj,ij,is,js - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1274:26: - - 1274 | integer i,j,ii,jj,ij,is,js - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1274:29: - - 1274 | integer i,j,ii,jj,ij,is,js - | 1 -Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1245:23: - - 1245 | integer i,j,ii,jj,ij,is,js - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1245:26: - - 1245 | integer i,j,ii,jj,ij,is,js - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1245:29: - - 1245 | integer i,j,ii,jj,ij,is,js - | 1 -Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:1194:44: - - 1194 | subroutine get_unrestricted_wiberg(n,ndim,at,xyz,Pa,Pb,S,wb,fila2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:1159:31: - - 1159 | subroutine get_wiberg(n,ndim,at,xyz,P,S,wb,fila2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:970:31: - - 970 | integer :: ncycle,i,j,m,k,i1,i2 - | 1 -Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:970:34: - - 970 | integer :: ncycle,i,j,m,k,i1,i2 - | 1 -Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:970:24: - - 970 | integer :: ncycle,i,j,m,k,i1,i2 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:970:28: - - 970 | integer :: ncycle,i,j,m,k,i1,i2 - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:970:26: - - 970 | integer :: ncycle,i,j,m,k,i1,i2 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:874:36: - - 874 | subroutine solve(full,ndim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:886:12: - - 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:886:42: - - 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:886:14: - - 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:886:46: - - 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf - | 1 -Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:886:39: - - 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:889:20: - - 889 | real(wp) w0,w1,t0,t1 - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:889:23: - - 889 | real(wp) w0,w1,t0,t1 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:889:14: - - 889 | real(wp) w0,w1,t0,t1 - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:889:17: - - 889 | real(wp) w0,w1,t0,t1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:772:37: - - 772 | subroutine solve4(full,ndim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:787:35: - - 787 | real(wp),allocatable :: aux (:) - | 1 -Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:785:12: - - 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:772:33: - - 772 | subroutine solve4(full,ndim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:785:42: - - 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:785:14: - - 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:785:46: - - 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf - | 1 -Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:785:39: - - 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:788:20: - - 788 | real(wp) w0,w1,t0,t1 - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:788:23: - - 788 | real(wp) w0,w1,t0,t1 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:788:14: - - 788 | real(wp) w0,w1,t0,t1 - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:788:17: - - 788 | real(wp) w0,w1,t0,t1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:729:31: - - 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:704:21: - - 704 | real(wp) :: rab,k1,rr,r,rf1,rf2,dx,dy,dz,a - | 1 -Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:655:28: - - 655 | pure subroutine electro(n,at,nbf,nshell,ies,H0,P,dq,dqsh,es,scc) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:668:18: - - 668 | real(wp) :: ehb ! not used - | 1 -Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:671:18: - - 671 | real(wp) :: h,t - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:368:22: - - 368 | real(wp) :: eh1,dum,tgb - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:368:18: - - 368 | real(wp) :: eh1,dum,tgb - | 1 -Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:365:19: - - 365 | integer :: i,ii,j,jj,k,kk,l,m - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:366:21: - - 366 | integer :: ishell,jshell - | 1 -Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:365:24: - - 365 | integer :: i,ii,j,jj,k,kk,l,m - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:366:28: - - 366 | integer :: ishell,jshell - | 1 -Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:365:29: - - 365 | integer :: i,ii,j,jj,k,kk,l,m - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:365:31: - - 365 | integer :: i,ii,j,jj,k,kk,l,m - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:365:33: - - 365 | integer :: i,ii,j,jj,k,kk,l,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:241:23: - - 241 | & minpr,pr, & - | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:231:33: - - 231 | & q,dipm,qp,qq,qlmom,qsh,zsh, & - | 1 -Warning: Unused dummy argument ‘qlmom’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:367:17: - - 367 | real(wp) :: t8,t9 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:367:20: - - 367 | real(wp) :: t8,t9 - | 1 -Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:368:26: - - 368 | real(wp) :: eh1,dum,tgb - | 1 -Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:239:35: - - 239 | & H0,H,S,dpint,qpint,X,P,ies, & - | 1 -Warning: Unused dummy argument ‘x’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:229:26: - - 229 | subroutine scc(env,xtbData,solver,n,nel,nopen,ndim,ndp,nqp,nmat,nshell, & - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:151:61: - - 151 | H,S,dpint,qpint,vs,vd,vq,aoat2,ao2sh) - | 1 -Warning: Unused dummy argument ‘ao2sh’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:150:32: - - 150 | subroutine addAnisotropicH1(n,at,ndim,nshell,nmat,ndp,nqp,matlist,mdlst,mqlst,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:176:21: - - 176 | integer :: ishell,jshell - | 1 -Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:176:28: - - 176 | integer :: ishell,jshell - | 1 -Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:175:23: - - 175 | integer :: ii,jj,kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:150:44: - - 150 | subroutine addAnisotropicH1(n,at,ndim,nshell,nmat,ndp,nqp,matlist,mdlst,mqlst,& - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:177:25: - - 177 | real(wp) :: dum,eh1,t8,t9,tgb - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:177:28: - - 177 | real(wp) :: dum,eh1,t8,t9,tgb - | 1 -Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:177:32: - - 177 | real(wp) :: dum,eh1,t8,t9,tgb - | 1 -Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:111:32: - - 111 | & H0, S, shellShift, aoat2, ao2sh) - | 1 -Warning: Unused dummy argument ‘aoat2’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:110:33: - - 110 | subroutine buildIsotropicH1(n, at, ndim, nshell, nmat, matlist, H, & - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/scc_core.f90:129:18: - - 129 | real(wp) :: dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:128:17: - - 128 | integer :: ii,jj,kk - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:128:20: - - 128 | integer :: ii,jj,kk - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:128:23: - - 128 | integer :: ii,jj,kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:130:21: - - 130 | real(wp) :: eh1,t8,t9,tgb,h1 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:130:24: - - 130 | real(wp) :: eh1,t8,t9,tgb,h1 - | 1 -Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:130:28: - - 130 | real(wp) :: eh1,t8,t9,tgb,h1 - | 1 -Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] -../src/scc_core.f90:729:24: - - 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) - | ^ -Warning: ‘setespot’ defined but not used [-Wunused-function] -[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 -../src/xtb/basisset.f90:322:12: - - 322 | integer i,j,k,l - | 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] -[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 -../src/gfnff/gfnff_qm.f90:22:26: - - 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) - | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_grad_core.f90.o -c ../src/grad_core.f90 -../src/grad_core.f90:33:41: - - 33 | integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/) - | 1 -Warning: Unused PRIVATE module variable ‘mmm’ declared at (1) [-Wunused-value] -../src/grad_core.f90:47:35: - - 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:47:39: - - 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz - | 1 -Warning: Unused variable ‘rf1’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:47:43: - - 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz - | 1 -Warning: Unused variable ‘rf2’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:42: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:46: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t11’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:54: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t13’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:34: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:50: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] -[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline2.f90.o -c ../src/spline2.f90 -[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 +[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -11164,1014 +12697,723 @@ 1065 | subroutine dtrf_gpu(s,li,lj) | ^ Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] -[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:616:61: +[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dynamic.f90.o -c ../src/dynamic.f90 +../src/dynamic.f90:895:0: - 616 | 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.f90:616:35: + 895 | integer function irand(n) + | +Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +../src/dynamic.f90:805:3: - 616 | 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.f90:612:43: + 805 | 20 call ekinet(n,velo,mass,edum) + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/dynamic.f90:899:9: - 612 | 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.f90:613:14: + 899 | irand=n*x + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:249:10: - 613 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:613:17: + 249 | cdump0=set%dump_md/set%tstep_md ! scoord + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:250:12: - 613 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:617:14: + 250 | dumpstep=set%dump_md2/set%tstep_md ! xyz + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:273:8: - 617 | 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.f90:617:38: + 273 | nmax=tmax*1000/tstep0 + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:274:24: - 617 | 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.f90:617:41: + 274 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:897:14: - 617 | 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.f90:617:35: + 897 | real x,ranf + | 1 +Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:862:35: - 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + 862 | integer, allocatable :: iseed(:) | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:617:44: +Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:861:14: - 617 | 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.f90:617:18: + 861 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:858:14: - 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:617:29: + 858 | real x,ranf + | 1 +Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:835:40: - 617 | 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.f90:617:20: + 835 | character(len=:),allocatable :: fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:787:23: - 617 | 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.f90:617:47: + 787 | integer iat(n),nh,i,j + | 1 +Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:732:26: - 617 | 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.f90:617:50: + 732 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/dynamic.f90:180:38: - 617 | 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.f90:617:32: + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:32: - 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:566:16: - - 566 | & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian.f90:566:21: - - 566 | & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian.f90:614:47: +Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:177:47: - 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:615:57: +Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:177:40: - 615 | 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.f90:616:48: + 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt + | 1 +Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:49: - 616 | 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.f90:612:18: + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:178:18: - 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:612:21: - - 612 | 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.f90:615:37: - - 615 | 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.f90:615:44: - - 615 | 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.f90:614:25: - - 614 | 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.f90:614:34: - - 614 | 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.f90:614:43: +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:175:24: - 614 | 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.f90:615:30: + 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr + | 1 +Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:182:17: - 615 | 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.f90:611:57: + 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:202:19: - 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:611:53: + 202 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:200:40: - 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:611:48: + 200 | character(len=:),allocatable :: fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:28: - 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:612:15: + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:58: - 612 | 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.f90:616:22: + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:22: - 616 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:611:31: +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:34: - 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:31: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:611:37: +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:25: - 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:611:43: + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:37: - 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:612:27: + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:182:59: - 612 | 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.f90:612:30: + 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:42: - 612 | 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.f90:612:33: + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:175:19: - 612 | 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.f90:612:36: + 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:193:36: - 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + 193 | real(wp),allocatable :: tmpx(:,:) | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:611:16: - - 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:611:21: - - 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:611:26: - - 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:612:24: - - 612 | 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.f90:412:49: - - 412 | 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.f90:416:61: - - 416 | 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.f90:416:35: +Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:42: - 416 | 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.f90:412:43: + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:178:37: - 412 | 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.f90:413:14: + 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:633:15: - 413 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:413:17: + 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes + | ^ +Warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: - 413 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:417:53: + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.dim[1].stride’ was declared here +../src/dynamic.f90:633:15: - 417 | 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.f90:417:14: + 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes + | ^ +Warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: - 417 | 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.f90:417:38: + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.offset’ was declared here +../src/dynamic.f90:649:45: - 417 | 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.f90:417:41: + 649 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeoav.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:197:40: - 417 | 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.f90:417:35: + 197 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) + | ^ +note: ‘intgeoav.dim[0].ubound’ was declared here +../src/dynamic.f90:649:45: - 417 | 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.f90:417:44: + 649 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeoav.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:197:40: - 417 | 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.f90:417:18: + 197 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) + | ^ +note: ‘intgeoav.dim[1].ubound’ was declared here +../src/dynamic.f90:649:45: - 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:417:29: + 649 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeo.dim[1].lbound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: - 417 | 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.f90:417:20: + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.dim[1].lbound’ was declared here +../src/dynamic.f90:649:45: - 417 | 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.f90:417:47: + 649 | intgeoav = intgeoav + intgeo-intgeo0 + | ^ +Warning: ‘intgeo.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: - 417 | 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.f90:417:50: + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.dim[0].lbound’ was declared here +[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_local.f90.o -c ../src/local.f90 +../src/local.f90:298:19: - 417 | 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.f90:417:32: + 298 | rklmo(1:3,i)=ecent(i,1:3) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/local.f90:299:19: - 417 | 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.f90:368:75: + 299 | rklmo( 4,i)=ecent(i, 4) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/local.f90:300:19: - 368 | subroutine build_dSDQH0(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian.f90:368:80: + 300 | rklmo( 5,i)=real(jdum) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/local.f90:464:28: - 368 | subroutine build_dSDQH0(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian.f90:414:47: + 464 | rklmo(1:3,n+k)= dtot(1:3) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/local.f90:481:28: - 414 | 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.f90:415:57: + 481 | rklmo(1:3,n+k)= dtot(1:3) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/local.f90:847:12: - 415 | 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.f90:416:48: + 847 | integer i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/local.f90:847:14: - 416 | 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.f90:412:18: + 847 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/local.f90:72:29: - 412 | 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.f90:412:21: + 72 | real(wp) :: praxis(3,3),aa,bb,cc + | 1 +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/local.f90:73:28: - 412 | 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.f90:415:37: + 73 | character(len=80) :: atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/local.f90:72:32: - 415 | 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.f90:415:44: + 72 | real(wp) :: praxis(3,3),aa,bb,cc + | 1 +Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] +../src/local.f90:72:35: - 415 | 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.f90:414:25: + 72 | real(wp) :: praxis(3,3),aa,bb,cc + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/local.f90:70:25: - 414 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + 70 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:414:34: - - 414 | 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.f90:414:43: - - 414 | 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.f90:415:30: - - 415 | 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.f90:411:57: - - 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:411:53: - - 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:411:48: - - 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:412:15: +Warning: Unused variable ‘det’ declared at (1) [-Wunused-variable] +../src/local.f90:33:7: - 412 | 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.f90:416:22: + 33 | use xtb_docking_param, only : dipol, ehomo, elumo + | 1 +Warning: Unused module variable ‘dipol’ which has been explicitly imported at (1) [-Wunused-variable] +../src/local.f90:33:7: - 416 | 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.f90:411:31: + 33 | use xtb_docking_param, only : dipol, ehomo, elumo + | 1 +Warning: Unused module variable ‘ehomo’ which has been explicitly imported at (1) [-Wunused-variable] +../src/local.f90:33:7: - 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:411:37: + 33 | use xtb_docking_param, only : dipol, ehomo, elumo + | 1 +Warning: Unused module variable ‘elumo’ which has been explicitly imported at (1) [-Wunused-variable] +../src/local.f90:20:72: - 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:411:43: + 20 | subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,results) + | 1 +Warning: Unused dummy argument ‘gbsa’ at (1) [-Wunused-dummy-argument] +../src/local.f90:66:47: - 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:412:27: + 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/local.f90:66:29: - 412 | 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.f90:412:30: + 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘imo1’ declared at (1) [-Wunused-variable] +../src/local.f90:66:34: - 412 | 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.f90:412:33: + 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘imo2’ declared at (1) [-Wunused-variable] +../src/local.f90:61:33: - 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + 61 | integer, allocatable :: ind(:) | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:412:36: - - 412 | 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.f90:411:16: - - 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:411:21: - - 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:411:26: +Warning: Unused variable ‘ind’ declared at (1) [-Wunused-variable] +../src/local.f90:77:34: - 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:412:24: + 77 | integer LWORK,IWORK,LIWORK,INFO + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/local.f90:65:46: - 412 | 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.f90:187:49: + 65 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) + | 1 +Warning: Unused variable ‘isc’ declared at (1) [-Wunused-variable] +../src/local.f90:65:50: - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:187:52: + 65 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) + | 1 +Warning: Unused variable ‘iso’ declared at (1) [-Wunused-variable] +../src/local.f90:66:39: - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:190:19: + 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘iso1’ declared at (1) [-Wunused-variable] +../src/local.f90:66:44: - 190 | 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/xtb/hamiltonian.f90:186:14: + 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘iso2’ declared at (1) [-Wunused-variable] +../src/local.f90:77:22: - 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:186:17: + 77 | integer LWORK,IWORK,LIWORK,INFO + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/local.f90:66:17: - 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:186:20: - - 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:187:43: - - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:189:27: - - 189 | real(wp) ra(3),rb(3),f1,f2,point(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:189:30: - - 189 | real(wp) ra(3),rb(3),f1,f2,point(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:184:14: - - 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:184:38: - - 184 | 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/xtb/hamiltonian.f90:184:41: - - 184 | 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/xtb/hamiltonian.f90:184:35: - - 184 | 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/xtb/hamiltonian.f90:184:44: - - 184 | 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/xtb/hamiltonian.f90:184:18: +Warning: Unused variable ‘lamdu1’ declared at (1) [-Wunused-variable] +../src/local.f90:66:24: - 184 | 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/xtb/hamiltonian.f90:184:29: + 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 + | 1 +Warning: Unused variable ‘lamdu2’ declared at (1) [-Wunused-variable] +../src/local.f90:77:29: - 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + 77 | integer LWORK,IWORK,LIWORK,INFO | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:184:20: - - 184 | 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/xtb/hamiltonian.f90:184:47: +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/local.f90:77:16: - 184 | 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/xtb/hamiltonian.f90:184:50: + 77 | integer LWORK,IWORK,LIWORK,INFO + | 1 +Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] +../src/local.f90:68:43: - 184 | 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/xtb/hamiltonian.f90:184:32: + 68 | integer i1,i2,i3,is3,ipi,piset(nat),ncyc,j1,j2,smo,pmo,nl,nm,nr + | 1 +Warning: Unused variable ‘ncyc’ declared at (1) [-Wunused-variable] +../src/local.f90:45:36: - 184 | 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/xtb/hamiltonian.f90:146:50: + 45 | real(wp),allocatable :: oc(:,:,:) + | 1 +Warning: Unused variable ‘oc’ declared at (1) [-Wunused-variable] +../src/local.f90:72:26: - 146 | subroutine build_SDQH0(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian.f90:190:27: + 72 | real(wp) :: praxis(3,3),aa,bb,cc + | 1 +Warning: Unused variable ‘praxis’ declared at (1) [-Wunused-variable] +../src/local.f90:48:36: - 190 | 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/xtb/hamiltonian.f90:187:18: + 48 | real(wp),allocatable :: qua (:,:) + | 1 +Warning: Unused variable ‘qua’ declared at (1) [-Wunused-variable] +../src/local.f90:71:53: - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 + 71 | real(wp) :: enlumo,enhomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) + | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:187:21: +../src/local.f90:71:56: - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 + 71 | real(wp) :: enlumo,enhomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) + | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:186:34: - - 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:186:30: - - 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:186:25: - - 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:187:15: - - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:185:36: +../src/local.f90:57:32: - 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:185:42: + 57 | real(wp),allocatable :: rr(:) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/local.f90:70:72: - 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:187:27: + 70 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/local.f90:59:38: - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:187:30: + 59 | real(wp),allocatable :: xyztmp(:,:) + | 1 +Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] +[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 +../src/pocketscan.f90:120:30: - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est + 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:187:33: - - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:187:36: - - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:187:41: - - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:185:26: - - 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:185:31: - - 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:187:24: - - 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian.f90:712:64: - - 712 | g_xyz(ixyz) = g_xyz(ixyz)+stmp+dtmp+qtmp - | ^ -Warning: ‘stmp’ may be used uninitialized [-Wmaybe-uninitialized] -../src/xtb/hamiltonian.f90:614:16: - - 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | ^ -note: ‘stmp’ was declared here -[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline3.f90.o -c ../src/spline3.f90 -../src/spline3.f90:151:27: - - 151 | integer ( kind = 4 ) info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -[268/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_splitparam.f90.o -c ../src/splitparam.f90 -../src/splitparam.f90:94:25: - - 94 | subroutine cmafrag(nat,at,xyz,r1,r2) - | 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: +../src/pocketscan.f90:243:16: - 66 | integer :: i,j,k - | 1 + 243 | integer i,j,k + | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_param.f90.o -c ../src/docking/param.f90 -../src/docking/param.f90:1016:41: +../src/pocketscan.f90:234:30: - 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: + 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: - 997 | integer :: iat, i, j + 32 | character*2 dummy | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:997:26: +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:28:22: - 997 | integer :: iat, i, j - | 1 + 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:971:37: - - 971 | real(wp) :: r, tr, xi(3), cntmp - | 1 -Warning: Unused variable ‘cntmp’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:971:19: - - 971 | real(wp) :: r, tr, xi(3), cntmp - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:899:29: +[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 +../src/sphereparam.f90:838:24: - 899 | & lmo1, lmo2, rlmo1, rlmo2) - | 1 -Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:899:35: + 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: - 899 | & lmo1, lmo2, rlmo1, rlmo2) + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz | 1 -Warning: Unused dummy argument ‘lmo2’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:710:18: - - 710 | integer :: i, j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:577:18: - - 577 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:564:18: - - 564 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:327:59: - - 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) - | 1 -Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:327:63: - - 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) - | 1 -Warning: Unused dummy argument ‘l2’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:580:29: - - 580 | tmp = matmul(rotm, tmp) - | ^ -Warning: ‘__var_11_mmb.offset’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_11_mmb’ declared here -../src/docking/param.f90:580:29: - - 580 | tmp = matmul(rotm, tmp) - | ^ -Warning: ‘__var_11_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: - - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_11_mmb’ declared here -../src/docking/param.f90:580:29: - - 580 | tmp = matmul(rotm, tmp) - | ^ -Warning: ‘__var_11_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:838:38: - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_11_mmb’ declared here -../src/docking/param.f90:580:29: + 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: - 580 | tmp = matmul(rotm, tmp) - | ^ -Warning: ‘__var_11_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: + 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: - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_11_mmb’ declared here -../src/docking/param.f90:580:29: + 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: - 580 | tmp = matmul(rotm, tmp) - | ^ -Warning: ‘__var_11_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: + 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: - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_11_mmb’ declared here -../src/docking/param.f90:566:29: + 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: - 566 | xyz = matmul(rotm, xyz) - | ^ -Warning: ‘__var_7_mmb.offset’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: + 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: - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_7_mmb’ declared here -../src/docking/param.f90:566:29: + 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: - 566 | xyz = matmul(rotm, xyz) - | ^ -Warning: ‘__var_7_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: + 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: - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_7_mmb’ declared here -../src/docking/param.f90:566:29: + 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: - 566 | xyz = matmul(rotm, xyz) - | ^ -Warning: ‘__var_7_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: + 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: - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_7_mmb’ declared here -../src/docking/param.f90:566:29: + 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: - 566 | xyz = matmul(rotm, xyz) - | ^ -Warning: ‘__var_7_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: + 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: - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_7_mmb’ declared here -../src/docking/param.f90:566:29: + 161 | subroutine getsphererad(n,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:167:21: - 566 | xyz = matmul(rotm, xyz) - | ^ -Warning: ‘__var_7_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/docking/param.f90:1233:28: + 167 | real(wp) :: dum(3),rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:22: - 1233 | end module xtb_docking_param - | ^ -note: ‘__var_7_mmb’ declared here -[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 -../src/main/geometry.f90:131:16: + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:16: - 131 | integer :: i,j,k,l,m + 168 | real(wp) :: x,y,z,f,rr,r | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:18: +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:18: - 132 | integer :: iat,jat + 168 | real(wp) :: x,y,z,f,rr,r | 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: +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:20: - 133 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:18: + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 +../src/extern/mopac.f90:361:36: - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:22: + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:361:25: - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:20: + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:270:42: - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:22: + 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: - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:24: + 297 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:301:19: - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:149:25: + 301 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:298:25: - 149 | real(wp) :: moments(3) + 298 | integer :: mode_sp_run = 1 | 1 -Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:18: +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:270:63: - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:23: + 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:202:27: - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:462:29: + 202 | real(wp) :: dum(10),edum + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:65:15: - 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: + 65 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[283/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 +../src/extern/turbomole.f90:562:40: - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:290:23: + 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: - 290 | integer :: imax,imin + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:76: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:23: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:419:27: +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:52: - 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 -../src/axis_trafo.f90:369:5: + 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: - 369 | 80 evec(j,1)=-evec(j,1) - | 1 -Warning: Label 80 at (1) defined but not used [-Wunused-label] -../src/axis_trafo.f90:305:34: + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:547:25: - 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:206:30: + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:469:32: - 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:115:28: + 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 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:21:27: + 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: - 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_geosum.f90.o -c ../src/geosum.f90 -../src/geosum.f90:34:22: + 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: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:16: + 212 | character(len=255) atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:180:88: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:28: + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + | 1 +Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:180:46: - 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: + 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: - 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: + 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: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:34: + 112 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:116:19: - 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: + 116 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:113:25: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:20: + 113 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:85:63: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:24: + 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: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:28: + 504 | if(nl.lt.2)then + | ^ +Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/turbomole.f90:467:26: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] -[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 + 467 | integer n, iunit, i, nl, j, nn + | ^ +note: ‘nl’ was declared here +[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 ../src/peeq_module.f90:1516:27: 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est @@ -13312,1380 +14554,7 @@ 199 | real(wp) :: test(1) | 1 Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] -[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intmodes.f90.o -c ../src/intmodes.f90 -../src/intmodes.f90:897:26: - - 897 | pure subroutine cma(nat,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:275:18: - - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:275:33: - - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:264:33: - - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& - | 1 -Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:264:40: - - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:276:16: - - 276 | real(wp) :: r,sum3(3),one - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:106:21: - - 106 | subroutine bzmat(n,at,xyzin,bmat) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:117:23: - - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:117:29: - - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:117:26: - - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:37:28: - - 37 | integer k,j,kl,l,lend,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:36:16: - - 36 | real(wp) norm - | 1 -Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hessian.F90.o -c ../src/hessian.F90 -../src/hessian.F90:574:43: - - 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] -../src/hessian.F90:680:17: - - 680 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.offset’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:677:37: - - 677 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:680:17: - - 680 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:677:37: - - 677 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:680:17: - - 680 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:677:37: - - 677 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:680:17: - - 680 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:677:37: - - 677 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:680:17: - - 680 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:677:37: - - 677 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constr.f90.o -c ../src/constr.f90 -../src/constr.f90:174:13: - - 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/constr.f90:174:60: - - 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 - | 1 -Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] -../src/constr.f90:173:66: - - 173 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d - | 1 -Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] -../src/constr.f90:495:42: - - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/constr.f90:495:47: - - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:500:52: - - 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz - | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -../src/constr.f90:820:15: - - 820 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/constr.f90:820:19: - - 820 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:821:31: - - 821 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& - | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:26: - - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:29: - - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:23: - - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] -../src/constr.f90:575:42: - - 575 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/constr.f90:575:47: - - 575 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:580:52: - - 580 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz - | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -../src/constr.f90:1000:27: - - 1000 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1000:32: - - 1000 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1032:27: - - 1032 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1032:32: - - 1032 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1198:80: - - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2ij’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:16: - - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) - | ^ -note: ‘d2ij’ was declared here -../src/constr.f90:1198:80: - - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2ik’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:26: - - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) - | ^ -note: ‘d2ik’ was declared here -../src/constr.f90:1198:80: - - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2jk’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:21: - - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) - | ^ -note: ‘d2jk’ was declared here -[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dynamic.f90.o -c ../src/dynamic.f90 -../src/dynamic.f90:895:0: - - 895 | integer function irand(n) - | -Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -../src/dynamic.f90:805:3: - - 805 | 20 call ekinet(n,velo,mass,edum) - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/dynamic.f90:899:9: - - 899 | irand=n*x - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:249:10: - - 249 | cdump0=set%dump_md/set%tstep_md ! scoord - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:250:12: - - 250 | dumpstep=set%dump_md2/set%tstep_md ! xyz - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:273:8: - - 273 | nmax=tmax*1000/tstep0 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:274:24: - - 274 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:897:14: - - 897 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:862:35: - - 862 | integer, allocatable :: iseed(:) - | 1 -Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:861:14: - - 861 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:858:14: - - 858 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:835:40: - - 835 | character(len=:),allocatable :: fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:787:23: - - 787 | integer iat(n),nh,i,j - | 1 -Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:732:26: - - 732 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/dynamic.f90:180:38: - - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:32: - - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:177:47: - - 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt - | 1 -Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:177:40: - - 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt - | 1 -Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:49: - - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:178:18: - - 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:175:24: - - 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr - | 1 -Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:182:17: - - 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:202:19: - - 202 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:200:40: - - 200 | character(len=:),allocatable :: fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:28: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:58: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:22: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:34: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:31: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:25: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:37: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:182:59: - - 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:42: - - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:175:19: - - 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:193:36: - - 193 | real(wp),allocatable :: tmpx(:,:) - | 1 -Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:42: - - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:178:37: - - 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:633:15: - - 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes - | ^ -Warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: - - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[1].stride’ was declared here -../src/dynamic.f90:633:15: - - 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes - | ^ -Warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: - - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.offset’ was declared here -../src/dynamic.f90:649:45: - - 649 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeoav.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:197:40: - - 197 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -note: ‘intgeoav.dim[0].ubound’ was declared here -../src/dynamic.f90:649:45: - - 649 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeoav.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:197:40: - - 197 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) - | ^ -note: ‘intgeoav.dim[1].ubound’ was declared here -../src/dynamic.f90:649:45: - - 649 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeo.dim[1].lbound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: - - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[1].lbound’ was declared here -../src/dynamic.f90:649:45: - - 649 | intgeoav = intgeoav + intgeo-intgeo0 - | ^ -Warning: ‘intgeo.dim[0].lbound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: - - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[0].lbound’ was declared here -[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 -../src/pocketscan.f90:120:30: - - 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) - | 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] -[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_local.f90.o -c ../src/local.f90 -../src/local.f90:298:19: - - 298 | rklmo(1:3,i)=ecent(i,1:3) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/local.f90:299:19: - - 299 | rklmo( 4,i)=ecent(i, 4) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/local.f90:300:19: - - 300 | rklmo( 5,i)=real(jdum) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/local.f90:464:28: - - 464 | rklmo(1:3,n+k)= dtot(1:3) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/local.f90:481:28: - - 481 | rklmo(1:3,n+k)= dtot(1:3) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/local.f90:847:12: - - 847 | integer i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/local.f90:847:14: - - 847 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/local.f90:72:29: - - 72 | real(wp) :: praxis(3,3),aa,bb,cc - | 1 -Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] -../src/local.f90:73:28: - - 73 | character(len=80) :: atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/local.f90:72:32: - - 72 | real(wp) :: praxis(3,3),aa,bb,cc - | 1 -Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] -../src/local.f90:72:35: - - 72 | real(wp) :: praxis(3,3),aa,bb,cc - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/local.f90:70:25: - - 70 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) - | 1 -Warning: Unused variable ‘det’ declared at (1) [-Wunused-variable] -../src/local.f90:33:7: - - 33 | use xtb_docking_param, only : dipol, ehomo, elumo - | 1 -Warning: Unused module variable ‘dipol’ which has been explicitly imported at (1) [-Wunused-variable] -../src/local.f90:33:7: - - 33 | use xtb_docking_param, only : dipol, ehomo, elumo - | 1 -Warning: Unused module variable ‘ehomo’ which has been explicitly imported at (1) [-Wunused-variable] -../src/local.f90:33:7: - - 33 | use xtb_docking_param, only : dipol, ehomo, elumo - | 1 -Warning: Unused module variable ‘elumo’ which has been explicitly imported at (1) [-Wunused-variable] -../src/local.f90:20:72: - - 20 | subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,results) - | 1 -Warning: Unused dummy argument ‘gbsa’ at (1) [-Wunused-dummy-argument] -../src/local.f90:66:47: - - 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/local.f90:66:29: - - 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘imo1’ declared at (1) [-Wunused-variable] -../src/local.f90:66:34: - - 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘imo2’ declared at (1) [-Wunused-variable] -../src/local.f90:61:33: - - 61 | integer, allocatable :: ind(:) - | 1 -Warning: Unused variable ‘ind’ declared at (1) [-Wunused-variable] -../src/local.f90:77:34: - - 77 | integer LWORK,IWORK,LIWORK,INFO - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/local.f90:65:46: - - 65 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) - | 1 -Warning: Unused variable ‘isc’ declared at (1) [-Wunused-variable] -../src/local.f90:65:50: - - 65 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) - | 1 -Warning: Unused variable ‘iso’ declared at (1) [-Wunused-variable] -../src/local.f90:66:39: - - 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘iso1’ declared at (1) [-Wunused-variable] -../src/local.f90:66:44: - - 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘iso2’ declared at (1) [-Wunused-variable] -../src/local.f90:77:22: - - 77 | integer LWORK,IWORK,LIWORK,INFO - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/local.f90:66:17: - - 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘lamdu1’ declared at (1) [-Wunused-variable] -../src/local.f90:66:24: - - 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 - | 1 -Warning: Unused variable ‘lamdu2’ declared at (1) [-Wunused-variable] -../src/local.f90:77:29: - - 77 | integer LWORK,IWORK,LIWORK,INFO - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/local.f90:77:16: - - 77 | integer LWORK,IWORK,LIWORK,INFO - | 1 -Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] -../src/local.f90:68:43: - - 68 | integer i1,i2,i3,is3,ipi,piset(nat),ncyc,j1,j2,smo,pmo,nl,nm,nr - | 1 -Warning: Unused variable ‘ncyc’ declared at (1) [-Wunused-variable] -../src/local.f90:45:36: - - 45 | real(wp),allocatable :: oc(:,:,:) - | 1 -Warning: Unused variable ‘oc’ declared at (1) [-Wunused-variable] -../src/local.f90:72:26: - - 72 | real(wp) :: praxis(3,3),aa,bb,cc - | 1 -Warning: Unused variable ‘praxis’ declared at (1) [-Wunused-variable] -../src/local.f90:48:36: - - 48 | real(wp),allocatable :: qua (:,:) - | 1 -Warning: Unused variable ‘qua’ declared at (1) [-Wunused-variable] -../src/local.f90:71:53: - - 71 | real(wp) :: enlumo,enhomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/local.f90:71:56: - - 71 | real(wp) :: enlumo,enhomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/local.f90:57:32: - - 57 | real(wp),allocatable :: rr(:) - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/local.f90:70:72: - - 70 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/local.f90:59:38: - - 59 | real(wp),allocatable :: xyztmp(:,:) - | 1 -Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] -[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini.f90.o -c ../src/gfnff/gfnff_ini.f90 -../src/gfnff/gfnff_ini.f90:473:25: - - 473 | rabd(j, i) = param%rad(mol%at(i)) + param%rad(mol%at(j)) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/gfnff_ini.f90:60:33: - - 60 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘aat’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:60:29: - - 60 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘atb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:113:29: - - 113 | character(len=255) atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:60:25: - - 60 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘bat’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:85:45: - - 85 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known - | 1 -Warning: Unused variable ‘cnij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:57:37: - - 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 - | 1 -Warning: Unused variable ‘current’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:72:39: - - 72 | real(wp) shift,dum,dum1,dum2,dum4,qafac,fqq,feta - | 1 -Warning: Unused variable ‘dum4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:85:40: - - 85 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:60:37: - - 60 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘hat’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:60:17: - - 60 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:60:21: - - 60 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘hbh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:85:19: - - 85 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known - | 1 -Warning: Unused variable ‘heavy’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:63:29: - - 63 | integer iTr, iTr2, iTri,iTrj,iTrk,iTrDum,iTrlDum,iTrl,iTrtmp - | 1 -Warning: Unused variable ‘itri’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:55:77: - - 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc - | 1 -Warning: Unused variable ‘jdum’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:55:69: - - 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc - | 1 -Warning: Unused variable ‘ka’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:57:25: - - 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:57:22: - - 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 - | 1 -Warning: Unused variable ‘maxhb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:57:29: - - 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 - | 1 -Warning: Unused variable ‘n13’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:55:48: - - 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc - | 1 -Warning: Unused variable ‘nn1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:55:52: - - 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc - | 1 -Warning: Unused variable ‘nn2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:71:26: - - 71 | real(wp) r0,ff,omega,omegaPBC,f1,f2,phi,valijklff,ringf,fcn - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:78:24: - - 78 | real(wp) fkl,qreps,fbsmall,bohr - | 1 -Warning: Unused variable ‘qreps’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:55:44: - - 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc - | 1 -Warning: Unused variable ‘ringtyp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:84:60: - - 84 | logical lring,picon,notpicon,bridge,sp3ij,ccij,success - | 1 -Warning: Unused variable ‘success’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:77:21: - - 77 | real(wp) xx(20) - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:620:41: - - 620 | dum2=topo%qfrag(ifrag) ! save - | ^ -Warning: ‘ifrag’ may be used uninitialized [-Wmaybe-uninitialized] -../src/gfnff/gfnff_ini.f90:59:51: - - 59 | integer qloop_count,nf,nsi,nmet,nhi,nhj,ifrag - | ^ -note: ‘ifrag’ was declared here -[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 -../src/sphereparam.f90:838:24: - - 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz - | 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] -[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_setup.f90.o -c ../src/gfnff/gfnff_setup.f90 -../src/gfnff/gfnff_setup.f90:52:26: - - 52 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[283/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 -../src/extern/mopac.f90:361:36: - - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:361:25: - - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:270:42: - - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:297:19: - - 297 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:301:19: - - 301 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:298:25: - - 298 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:270:63: - - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:202:27: - - 202 | real(wp) :: dum(10),edum - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:65:15: - - 65 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 -../src/extern/turbomole.f90:562:40: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:46: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:76: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:23: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:52: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:36: - - 547 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:25: - - 547 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:469:32: - - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:35: - - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:38: - - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:212:26: - - 212 | character(len=255) atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:180:88: - - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:46: - - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:52: - - 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 -[285/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 -../src/extern/driver.f90:271:23: - - 271 | subroutine checkExe(env,name,prog) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:36: - - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:25: - - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:75:42: - - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:115:25: - - 115 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/driver.f90:75:63: - - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:59:40: - - 59 | subroutine newDriverCalculator(self, env, ext) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:207:64: - - 207 | call rdtm(env,mol%n, .true., energy, gradient, xyz_cached) - | ^ -Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/driver.f90:268:24: - - 268 | end subroutine writeInfo - | ^ -note: ‘.extension’ was declared here -[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_calculator.f90.o -c ../src/gfnff/calculator.f90 -../src/gfnff/calculator.f90:345:36: - - 345 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:317:52: - - 317 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:197:19: - - 197 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/gfnff/calculator.f90:195:25: - - 195 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/gfnff/calculator.f90:154:63: - - 154 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:105:26: - - 105 | logical :: exist, okbas - | 1 -Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] -[287/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scf_module.F90.o -c ../src/scf_module.F90 +[285/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scf_module.F90.o -c ../src/scf_module.F90 ../src/scf_module.F90:65:36: 65 | integer, parameter :: metal(1:86) = [& @@ -15146,7 +15015,53 @@ 936 | pure elemental function early3d(i) result(bool) | Warning: ‘early3d’ defined but not used [-Wunused-function] -[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90 +[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 +../src/extern/driver.f90:271:23: + + 271 | subroutine checkExe(env,name,prog) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:255:36: + + 255 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:255:25: + + 255 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:75:42: + + 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:115:25: + + 115 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/driver.f90:75:63: + + 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:59:40: + + 59 | subroutine newDriverCalculator(self, env, ext) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:207:64: + + 207 | call rdtm(env,mol%n, .true., energy, gradient, xyz_cached) + | ^ +Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/driver.f90:268:24: + + 268 | end subroutine writeInfo + | ^ +note: ‘.extension’ was declared here +[287/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90 ../src/tblite/calculator.F90:311:36: 311 | subroutine writeInfo(self, unit, mol) @@ -15232,7 +15147,7 @@ 108 | subroutine newTBLiteCalculator(env, mol, calc, input) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[289/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 +[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 ../src/extern/orca.f90:739:36: 739 | subroutine writeInfo(self, unit, mol) @@ -15313,48 +15228,7 @@ 275 | integer :: i, nel, mult, etc | 1 Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] -[290/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_driver.f90.o -c ../src/lbfgs_anc/driver.f90 -../src/lbfgs_anc/driver.f90:317:0: - - 317 | pure function acosd(x) result(degrees) - | -Warning: ‘acosd’ 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/lbfgs_anc/driver.f90:420:20: - - 420 | real(wp) :: energy - | 1 -Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/driver.f90:347:20: - - 347 | real(wp) :: energy - | 1 -Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/driver.f90:355:33: - - 355 | real(wp) :: nums(3,3), eps(3,3), er, el - | 1 -Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/driver.f90:357:18: - - 357 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/driver.f90:355:23: - - 355 | real(wp) :: nums(3,3), eps(3,3), er, el - | 1 -Warning: Unused variable ‘nums’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/driver.f90:46:28: - - 46 | type(TEnvironment) :: env2 - | 1 -Warning: Unused variable ‘env2’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/driver.f90:52:44: - - 52 | type(TGFFCalculator), allocatable :: gfnff - | 1 -Warning: Unused variable ‘gfnff’ declared at (1) [-Wunused-variable] -[291/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 +[289/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 ../src/iff/iff_energy.f90:979:63: 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i @@ -15835,7 +15709,7 @@ 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^ note: ‘rab_solu_solv.dim[1].ubound’ was declared here -[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro.F90.o -c ../src/dipro.F90 +[290/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro.F90.o -c ../src/dipro.F90 ../src/dipro.F90:78:52: 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) @@ -15856,7 +15730,7 @@ 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 1 Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] -[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 +[291/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 ../src/xtb/calculator.f90:389:47: 389 | subroutine print_gfn2_results(iunit,res,verbose,lsolv) @@ -15887,7 +15761,7 @@ 237 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -[294/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_environment.f90.o -c ../src/api/environment.f90 +[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_environment.f90.o -c ../src/api/environment.f90 ../src/api/environment.f90:191:43: 191 | subroutine setVerbosity_api(venv, verbosity) & @@ -15903,14 +15777,14 @@ 82 | function checkEnvironment_api(venv) result(status) & | ^ note: ‘status’ was declared here -[295/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_molecule.f90.o -c ../src/api/molecule.f90 +[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_molecule.f90.o -c ../src/api/molecule.f90 ../src/api/molecule.f90:124:28: 124 | real(wp) :: latvecs(3, 3) | 1 Warning: Unused variable ‘latvecs’ declared at (1) [-Wunused-variable] -[296/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_results.f90.o -c ../src/api/results.f90 -[297/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 +[294/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_results.f90.o -c ../src/api/results.f90 +[295/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 ../src/constrain_param.f90:1569:19: 1569 | real(wp) :: ddum @@ -16186,64 +16060,8 @@ 117 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[298/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_surfac.f.o -c ../src/surfac.f -../src/surfac.f:30:51: - - 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas - | 1 -Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable] -../src/surfac.f:30:62: - - 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -[299/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_thermo.f90.o -c ../src/thermo.f90 -../src/thermo.f90:254:72: - - 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] -[300/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_set_module.f90.o -c ../src/set_module.f90 +[296/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_timing.f90.o -c ../src/timing.f90 +[297/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_set_module.f90.o -c ../src/set_module.f90 ../src/set_module.f90:2636:19: 2636 | real(wp) :: ddum @@ -16609,8 +16427,7 @@ 437 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[301/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_timing.f90.o -c ../src/timing.f90 -[302/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_stm.f.o -c ../src/stm.f +[298/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_stm.f.o -c ../src/stm.f ../src/stm.f:226:46: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg @@ -16721,7 +16538,13 @@ 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] -[303/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 +[299/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_topology.f90.o -c ../src/topology.f90 +../src/topology.f90:137:17: + + 137 | integer :: iat, neigh + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +[300/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 ../src/docking/set_module.f90:331:22: 331 | real(wp) :: ddum @@ -16772,7 +16595,23 @@ 174 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -[304/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 +[301/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 +../src/rdcoord2.f90:286:20: + + 286 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:281:40: + + 281 | character(len=:),allocatable :: wfile + | 1 +Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:41:18: + + 41 | integer :: j,k,ich,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[302/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 ../src/iff/iff_lmo.f90:560:35: 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH @@ -16898,29 +16737,25 @@ 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ note: ‘xl2’ was declared here -[305/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 -../src/rdcoord2.f90:286:20: - - 286 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:281:40: +[303/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_vertical.f90.o -c ../src/vertical.f90 +[304/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrbas.f90.o -c ../src/wrbas.f90 +../src/wrbas.f90:18:56: - 281 | character(len=:),allocatable :: wfile - | 1 -Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:41:18: + 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] +[305/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 +../src/wrgbw.f90:167:18: - 41 | integer :: j,k,ich,cs,cf,ncheck + 167 | ptr_geometry = size_info + ptr_info | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[306/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_topology.f90.o -c ../src/topology.f90 -../src/topology.f90:137:17: +Warning: Possible change of value in conversion from INTEGER(8) to INTEGER(4) at (1) [-Wconversion] +../src/wrgbw.f90:82:55: - 137 | integer :: iat, neigh - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -[307/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 + 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +[306/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 ../src/iff/iff_ini.f90:580:14: 580 | iz = zeff(ia) @@ -17051,278 +16886,181 @@ 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -[308/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_optimizer.f90.o -c ../src/optimizer.f90 -../src/optimizer.f90:529:20: - - 529 | parameter (r4dum=1.e-8) - | 1 -Warning: Change of value in conversion from ‘REAL(8)’ to ‘REAL(4)’ at (1) [-Wconversion] -../src/optimizer.f90:685:28: - - 685 | Aaug(1:npvar) = anc%hess - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:686:28: - - 686 | Aaug(npvar+1:npvar1-1) = gint - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:696:17: - - 696 | Uaug = Uaug/dsnrm - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:1020:16: - - 1020 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:801:19: - - 801 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:773:19: - - 773 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:521:33: - - 521 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in - | 1 -Warning: Unused variable ‘dnorm’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:522:33: - - 522 | real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold - | 1 -Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:475:31: - - 475 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/optimizer.f90:519:16: - - 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:519:52: - - 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:519:43: - - 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:519:27: +[307/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 +../src/wrmodef.f90:37:37: - 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:519:30: + 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: - 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:521:21: + 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: - 521 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + 30 | real(wp) :: norm,w | 1 -Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:519:37: +Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:18:37: - 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) | 1 -Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:519:46: - - 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:475:39: - - 475 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/optimizer.f90:520:49: - - 520 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:520:55: - - 520 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:520:52: - - 520 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:520:58: - - 520 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:521:48: +Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] +[308/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmo.f90.o -c ../src/wrmo.f90 +../src/wrmo.f90:18:34: - 521 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in - | 1 -Warning: Unused variable ‘xdum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:174:26: + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/wrmo.f90:18:40: - 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘amu2au’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:174:32: + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] +[309/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini.f90.o -c ../src/gfnff/gfnff_ini.f90 +../src/gfnff/gfnff_ini.f90:473:25: - 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘au2cm’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:185:33: + 473 | rabd(j, i) = param%rad(mol%at(i)) + param%rad(mol%at(j)) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/gfnff_ini.f90:60:33: - 185 | real(wp),allocatable :: aux(:) + 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 -Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:182:34: - - 182 | real(wp),allocatable :: b (:,:) - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:174:47: +Warning: Unused variable ‘aat’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:60:29: - 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:174:57: + 60 | integer hbA,hbH,Bat,atB,Aat,Hat + | 1 +Warning: Unused variable ‘atb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:113:29: - 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:152:18: + 113 | character(len=255) atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:60:25: - 152 | real(wp) :: eel - | 1 -Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:45: + 60 | integer hbA,hbH,Bat,atB,Aat,Hat + | 1 +Warning: Unused variable ‘bat’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:85:45: - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + 85 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known | 1 -Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:186:34: - - 186 | real(wp),allocatable :: hess(:) - | 1 -Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:38: +Warning: Unused variable ‘cnij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:57:37: - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:32: + 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 + | 1 +Warning: Unused variable ‘current’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:72:39: - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:44: + 72 | real(wp) shift,dum,dum1,dum2,dum4,qafac,fqq,feta + | 1 +Warning: Unused variable ‘dum4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:85:40: - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:52: + 85 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:60:37: - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:177:53: + 60 | integer hbA,hbH,Bat,atB,Aat,Hat + | 1 +Warning: Unused variable ‘hat’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:60:17: - 177 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii - | 1 -Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:187:35: + 60 | integer hbA,hbH,Bat,atB,Aat,Hat + | 1 +Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:60:21: - 187 | integer, allocatable :: iwork(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:41: + 60 | integer hbA,hbH,Bat,atB,Aat,Hat + | 1 +Warning: Unused variable ‘hbh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:85:19: - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:35: + 85 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known + | 1 +Warning: Unused variable ‘heavy’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:63:29: - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:47: + 63 | integer iTr, iTr2, iTri,iTrj,iTrk,iTrDum,iTrlDum,iTrl,iTrtmp + | 1 +Warning: Unused variable ‘itri’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:55:77: - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:29: + 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc + | 1 +Warning: Unused variable ‘jdum’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:55:69: - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jjj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:25: + 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc + | 1 +Warning: Unused variable ‘ka’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:57:25: - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:176:17: +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:57:22: - 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:177:30: + 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 + | 1 +Warning: Unused variable ‘maxhb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:57:29: - 177 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:171:27: + 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 + | 1 +Warning: Unused variable ‘n13’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:55:48: - 171 | type(scc_results) :: res - | 1 -Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:56: + 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc + | 1 +Warning: Unused variable ‘nn1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:55:52: - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:174:19: + 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc + | 1 +Warning: Unused variable ‘nn2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:71:26: - 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:62: + 71 | real(wp) r0,ff,omega,omegaPBC,f1,f2,phi,valijklff,ringf,fcn + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:78:24: - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:59: + 78 | real(wp) fkl,qreps,fbsmall,bohr + | 1 +Warning: Unused variable ‘qreps’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:55:44: - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:188:36: + 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc + | 1 +Warning: Unused variable ‘ringtyp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:84:60: - 188 | integer, allocatable :: totsym(:) - | 1 -Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:68: + 84 | logical lring,picon,notpicon,bridge,sp3ij,ccij,success + | 1 +Warning: Unused variable ‘success’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:77:21: - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:175:65: + 77 | real(wp) xx(20) + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:620:41: - 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -[309/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90 + 620 | dum2=topo%qfrag(ifrag) ! save + | ^ +Warning: ‘ifrag’ may be used uninitialized [-Wmaybe-uninitialized] +../src/gfnff/gfnff_ini.f90:59:51: + + 59 | integer qloop_count,nf,nsi,nmet,nhi,nhj,ifrag + | ^ +note: ‘ifrag’ was declared here +[310/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xhelp.f90.o -c ../src/xhelp.f90 +[311/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90 ../src/iff/calculator.f90:161:39: 161 | subroutine writeInfo(self, unit, mol) @@ -17378,7 +17116,20 @@ 73 | real(wp) :: molA_e,molB_e | 1 Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] -[310/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_property.F90.o -c ../src/main/property.F90 +[312/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 +../src/zmatpr.f90:29:17: + + 29 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[313/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[314/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_setup.f90.o -c ../src/gfnff/gfnff_setup.f90 +../src/gfnff/gfnff_setup.f90:52:26: + + 52 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[315/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_property.F90.o -c ../src/main/property.F90 ../src/main/property.F90:1412:32: 1412 | real(wp) :: beta, xxmom, e, ewj, mu, RT, sthr, avmom @@ -17609,25 +17360,350 @@ 105 | (iunit, env, mol, wfx, basis, xtbData, res, solvModel, acc) | 1 Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] -[311/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_vertical.f90.o -c ../src/vertical.f90 -[312/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrbas.f90.o -c ../src/wrbas.f90 -../src/wrbas.f90:18:56: +[316/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_calculator.f90.o -c ../src/gfnff/calculator.f90 +../src/gfnff/calculator.f90:345:36: - 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] -[313/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 -../src/wrgbw.f90:167:18: + 345 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:317:52: - 167 | ptr_geometry = size_info + ptr_info + 317 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:197:19: + + 197 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/gfnff/calculator.f90:195:25: + + 195 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/gfnff/calculator.f90:154:63: + + 154 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:105:26: + + 105 | logical :: exist, okbas + | 1 +Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] +[317/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_driver.f90.o -c ../src/lbfgs_anc/driver.f90 +../src/lbfgs_anc/driver.f90:317:0: + + 317 | pure function acosd(x) result(degrees) + | +Warning: ‘acosd’ 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/lbfgs_anc/driver.f90:420:20: + + 420 | real(wp) :: energy + | 1 +Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] +../src/lbfgs_anc/driver.f90:347:20: + + 347 | real(wp) :: energy + | 1 +Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] +../src/lbfgs_anc/driver.f90:355:33: + + 355 | real(wp) :: nums(3,3), eps(3,3), er, el + | 1 +Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] +../src/lbfgs_anc/driver.f90:357:18: + + 357 | integer :: i,j,k | 1 -Warning: Possible change of value in conversion from INTEGER(8) to INTEGER(4) at (1) [-Wconversion] -../src/wrgbw.f90:82:55: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lbfgs_anc/driver.f90:355:23: - 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount + 355 | real(wp) :: nums(3,3), eps(3,3), er, el + | 1 +Warning: Unused variable ‘nums’ declared at (1) [-Wunused-variable] +../src/lbfgs_anc/driver.f90:46:28: + + 46 | type(TEnvironment) :: env2 + | 1 +Warning: Unused variable ‘env2’ declared at (1) [-Wunused-variable] +../src/lbfgs_anc/driver.f90:52:44: + + 52 | type(TGFFCalculator), allocatable :: gfnff + | 1 +Warning: Unused variable ‘gfnff’ declared at (1) [-Wunused-variable] +[318/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_optimizer.f90.o -c ../src/optimizer.f90 +../src/optimizer.f90:529:20: + + 529 | parameter (r4dum=1.e-8) + | 1 +Warning: Change of value in conversion from ‘REAL(8)’ to ‘REAL(4)’ at (1) [-Wconversion] +../src/optimizer.f90:685:28: + + 685 | Aaug(1:npvar) = anc%hess + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:686:28: + + 686 | Aaug(npvar+1:npvar1-1) = gint + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:696:17: + + 696 | Uaug = Uaug/dsnrm + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:1020:16: + + 1020 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:801:19: + + 801 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:773:19: + + 773 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:521:33: + + 521 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘dnorm’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:522:33: + + 522 | real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold + | 1 +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:475:31: + + 475 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/optimizer.f90:519:16: + + 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:519:52: + + 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:519:43: + + 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:519:27: + + 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:519:30: + + 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:521:21: + + 521 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:519:37: + + 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:519:46: + + 519 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:475:39: + + 475 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/optimizer.f90:520:49: + + 520 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:520:55: + + 520 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[314/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_oniom.f90.o -c ../src/oniom.f90 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:520:52: + + 520 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:520:58: + + 520 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:521:48: + + 521 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘xdum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:174:26: + + 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘amu2au’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:174:32: + + 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘au2cm’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:185:33: + + 185 | real(wp),allocatable :: aux(:) + | 1 +Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:182:34: + + 182 | real(wp),allocatable :: b (:,:) + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:174:47: + + 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:174:57: + + 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:152:18: + + 152 | real(wp) :: eel + | 1 +Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:45: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:186:34: + + 186 | real(wp),allocatable :: hess(:) + | 1 +Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:38: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:32: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:44: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:52: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:177:53: + + 177 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii + | 1 +Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:187:35: + + 187 | integer, allocatable :: iwork(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:41: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:35: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:47: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:29: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jjj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:25: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:176:17: + + 176 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:177:30: + + 177 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:171:27: + + 171 | type(scc_results) :: res + | 1 +Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:56: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:174:19: + + 174 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:62: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:59: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:188:36: + + 188 | integer, allocatable :: totsym(:) + | 1 +Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:68: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:175:65: + + 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +[319/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_oniom.f90.o -c ../src/oniom.f90 ../src/oniom.f90:1547:32: 1547 | integer, allocatable :: at(:) @@ -17748,48 +17824,8 @@ 1523 | function calculateCharge(self, env, mol, chk) result(chrg_model) | ^ note: ‘chrg_model’ was declared here -[315/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 -../src/wrmodef.f90:37:37: - - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 - | 1 -Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:37:40: - - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 - | 1 -Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:30:21: - - 30 | real(wp) :: norm,w - | 1 -Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:18:37: - - 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) - | 1 -Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] -[316/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmo.f90.o -c ../src/wrmo.f90 -../src/wrmo.f90:18:34: - - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/wrmo.f90:18:40: - - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] -[317/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xhelp.f90.o -c ../src/xhelp.f90 -[318/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_setup.f90.o -c ../src/main/setup.f90 -[319/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 -../src/zmatpr.f90:29:17: - - 29 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[320/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_defaults.f90.o -c ../src/main/defaults.f90 -[321/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_calculator.f90.o -c ../src/api/calculator.f90 +[320/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_setup.f90.o -c ../src/main/setup.f90 +[321/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_defaults.f90.o -c ../src/main/defaults.f90 [322/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_prepare.f90.o -c ../src/iff/iff_prepare.f90 ../src/iff/iff_prepare.f90:150:41: @@ -17836,7 +17872,7 @@ 122 | logical :: newdisp_tmp | ^ note: ‘newdisp_tmp’ was declared here -[323/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[323/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_calculator.f90.o -c ../src/api/calculator.f90 [324/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_interface.f90.o -c ../src/api/interface.f90 [325/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_relaxation_engine.f90.o -c ../src/relaxation_engine.f90 ../src/relaxation_engine.f90:1003:24: @@ -17935,28 +17971,7 @@ | ^ note: ‘pr’ declared here [326/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_geoopt_driver.f90.o -c ../src/geoopt_driver.f90 -[327/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o -c ../src/gfnff/struc_converter.f90 -../src/gfnff/struc_converter.f90:159:17: - - 159 | set%md_hmass = hmass_in - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/gfnff/struc_converter.f90:26:38: - - 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/gfnff/struc_converter.f90:67:54: - - 67 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/gfnff/struc_converter.f90:59:52: - - 59 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[328/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getkopt.f90.o -c ../src/getkopt.f90 +[327/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getkopt.f90.o -c ../src/getkopt.f90 ../src/getkopt.f90:112:43: 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& @@ -17987,7 +18002,7 @@ 62 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[329/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mdoptim.f90.o -c ../src/mdoptim.f90 +[328/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mdoptim.f90.o -c ../src/mdoptim.f90 ../src/mdoptim.f90:55:16: 55 | real(wp) :: e,angtoau @@ -18023,7 +18038,145 @@ 52 | type(scc_results) :: res | 1 Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] -[330/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_bias_path.f90.o -c ../src/bias_path.f90 +[329/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o -c ../src/gfnff/struc_converter.f90 +../src/gfnff/struc_converter.f90:159:17: + + 159 | set%md_hmass = hmass_in + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/gfnff/struc_converter.f90:26:38: + + 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/gfnff/struc_converter.f90:67:54: + + 67 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/gfnff/struc_converter.f90:59:52: + + 59 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[330/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scan_driver.f90.o -c ../src/scan_driver.f90 +../src/scan_driver.f90:55:20: + + 55 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[331/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_screening.f90.o -c ../src/screening.f90 +../src/screening.f90:222:2: + + 222 | 99 write(*,*) + | 1 +Warning: Label 99 at (1) defined but not used [-Wunused-label] +../src/screening.f90:83:11: + + 83 | nall=set%ntemp_siman*set%time_md*1000/50 ! number of qmdff write outs + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/screening.f90:279:22: + + 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/screening.f90:279:35: + + 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep + | 1 +Warning: Unused variable ‘nstep’ declared at (1) [-Wunused-variable] +../src/screening.f90:66:32: + + 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum + | 1 +Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] +../src/screening.f90:71:23: + + 71 | logical :: checkrmsd + | 1 +Warning: Unused variable ‘checkrmsd’ declared at (1) [-Wunused-variable] +../src/screening.f90:65:27: + + 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss + | 1 +Warning: Unused variable ‘dens’ declared at (1) [-Wunused-variable] +../src/screening.f90:70:55: + + 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex + | 1 +Warning: Unused variable ‘enan’ declared at (1) [-Wunused-variable] +../src/screening.f90:65:22: + + 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss + | 1 +Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:24: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:27: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] +../src/screening.f90:49:16: + + 49 | integer icall,maxiter + | 1 +Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:19: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:39: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:53: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] +../src/screening.f90:67:43: + + 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev + | 1 +Warning: Unused variable ‘nst’ declared at (1) [-Wunused-variable] +../src/screening.f90:68:24: + + 68 | integer :: nall,ntemp,ncnf1,icyc,maxoptiter + | 1 +Warning: Unused variable ‘ntemp’ declared at (1) [-Wunused-variable] +../src/screening.f90:70:37: + + 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex + | 1 +Warning: Unused variable ‘ohbonded’ declared at (1) [-Wunused-variable] +../src/screening.f90:66:23: + + 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/screening.f90:59:34: + + 59 | real(wp),allocatable :: rmat(:),eread(:) + | 1 +Warning: Unused variable ‘rmat’ declared at (1) [-Wunused-variable] +../src/screening.f90:66:28: + + 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum + | 1 +Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] +../src/screening.f90:66:21: + + 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +[332/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_bias_path.f90.o -c ../src/bias_path.f90 ../src/bias_path.f90:862:31: 862 | real(wp) :: dum, ddot @@ -18304,123 +18457,6 @@ 737 | real(wp) y_wert | ^ note: ‘y_wert’ was declared here -[331/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scan_driver.f90.o -c ../src/scan_driver.f90 -../src/scan_driver.f90:55:20: - - 55 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[332/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_screening.f90.o -c ../src/screening.f90 -../src/screening.f90:222:2: - - 222 | 99 write(*,*) - | 1 -Warning: Label 99 at (1) defined but not used [-Wunused-label] -../src/screening.f90:83:11: - - 83 | nall=set%ntemp_siman*set%time_md*1000/50 ! number of qmdff write outs - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/screening.f90:279:22: - - 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/screening.f90:279:35: - - 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep - | 1 -Warning: Unused variable ‘nstep’ declared at (1) [-Wunused-variable] -../src/screening.f90:66:32: - - 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum - | 1 -Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] -../src/screening.f90:71:23: - - 71 | logical :: checkrmsd - | 1 -Warning: Unused variable ‘checkrmsd’ declared at (1) [-Wunused-variable] -../src/screening.f90:65:27: - - 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss - | 1 -Warning: Unused variable ‘dens’ declared at (1) [-Wunused-variable] -../src/screening.f90:70:55: - - 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex - | 1 -Warning: Unused variable ‘enan’ declared at (1) [-Wunused-variable] -../src/screening.f90:65:22: - - 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss - | 1 -Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:24: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:27: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] -../src/screening.f90:49:16: - - 49 | integer icall,maxiter - | 1 -Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:19: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:39: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:53: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] -../src/screening.f90:67:43: - - 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev - | 1 -Warning: Unused variable ‘nst’ declared at (1) [-Wunused-variable] -../src/screening.f90:68:24: - - 68 | integer :: nall,ntemp,ncnf1,icyc,maxoptiter - | 1 -Warning: Unused variable ‘ntemp’ declared at (1) [-Wunused-variable] -../src/screening.f90:70:37: - - 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex - | 1 -Warning: Unused variable ‘ohbonded’ declared at (1) [-Wunused-variable] -../src/screening.f90:66:23: - - 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/screening.f90:59:34: - - 59 | real(wp),allocatable :: rmat(:),eread(:) - | 1 -Warning: Unused variable ‘rmat’ declared at (1) [-Wunused-variable] -../src/screening.f90:66:28: - - 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum - | 1 -Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] -../src/screening.f90:66:21: - - 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] [333/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_modef.f90.o -c ../src/modef.f90 ../src/modef.f90:98:7: @@ -18924,8 +18960,8 @@ [335/347] rm -f libxtb.a && gcc-ar csrD libxtb.a libxtb.so.6.7.0.p/src_api_calculator.f90.o libxtb.so.6.7.0.p/src_api_environment.f90.o libxtb.so.6.7.0.p/src_api_molecule.f90.o libxtb.so.6.7.0.p/src_api_interface.f90.o libxtb.so.6.7.0.p/src_api_results.f90.o libxtb.so.6.7.0.p/src_api_utils.f90.o libxtb.so.6.7.0.p/src_api_version.f90.o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o libxtb.so.6.7.0.p/src_dipro_version.f90.o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o libxtb.so.6.7.0.p/src_dipro_output.f90.o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.0.p/src_disp_dftd3.f.o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.0.p/src_disp_encharges.f90.o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o libxtb.so.6.7.0.p/src_docking_search_nci.f90.o libxtb.so.6.7.0.p/src_docking_param.f90.o libxtb.so.6.7.0.p/src_docking_set_module.f90.o libxtb.so.6.7.0.p/src_extern_driver.f90.o libxtb.so.6.7.0.p/src_extern_mopac.f90.o libxtb.so.6.7.0.p/src_extern_orca.f90.o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o libxtb.so.6.7.0.p/src_freq_io.f90.o libxtb.so.6.7.0.p/src_freq_project.f90.o libxtb.so.6.7.0.p/src_freq_utils.f90.o libxtb.so.6.7.0.p/src_gfnff_calculator.f90.o libxtb.so.6.7.0.p/src_gfnff_data.f90.o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.0.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.0.p/src_gfnff_math.f.o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.0.p/src_io_reader.f90.o libxtb.so.6.7.0.p/src_io_writer.f90.o libxtb.so.6.7.0.p/src_iff_calculator.f90.o libxtb.so.6.7.0.p/src_iff_data.f90.o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.0.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.0.p/src_main_defaults.f90.o libxtb.so.6.7.0.p/src_main_geometry.f90.o libxtb.so.6.7.0.p/src_main_json.F90.o libxtb.so.6.7.0.p/src_main_property.F90.o libxtb.so.6.7.0.p/src_main_setup.f90.o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o libxtb.so.6.7.0.p/src_mctc_convert.f90.o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o libxtb.so.6.7.0.p/src_mctc_io.f90.o libxtb.so.6.7.0.p/src_mctc_math.f90.o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o libxtb.so.6.7.0.p/src_mctc_resize.f90.o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o libxtb.so.6.7.0.p/src_mctc_search.f90.o libxtb.so.6.7.0.p/src_mctc_sort.f90.o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o libxtb.so.6.7.0.p/src_mctc_systools.F90.o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o libxtb.so.6.7.0.p/src_mctc_version.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o libxtb.so.6.7.0.p/src_mctc_blas.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.0.p/src_mctc_error.f90.o libxtb.so.6.7.0.p/src_mctc_signal.c.o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o libxtb.so.6.7.0.p/src_param_paulingen.f90.o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o libxtb.so.6.7.0.p/src_ptb_param.F90.o libxtb.so.6.7.0.p/src_ptb_data.f90.o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.0.p/src_ptb_guess.F90.o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o libxtb.so.6.7.0.p/src_ptb_property.F90.o libxtb.so.6.7.0.p/src_ptb_response.F90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.0.p/src_solv_born.f90.o libxtb.so.6.7.0.p/src_solv_cm5.f90.o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o libxtb.so.6.7.0.p/src_solv_cpx.F90.o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o libxtb.so.6.7.0.p/src_solv_input.F90.o libxtb.so.6.7.0.p/src_solv_kernel.f90.o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o libxtb.so.6.7.0.p/src_solv_model.f90.o libxtb.so.6.7.0.p/src_solv_sasa.f90.o libxtb.so.6.7.0.p/src_solv_state.f90.o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o libxtb.so.6.7.0.p/src_tblite_restart.F90.o libxtb.so.6.7.0.p/src_type_anc.f90.o libxtb.so.6.7.0.p/src_type_atomlist.f90.o libxtb.so.6.7.0.p/src_type_basisset.f90.o libxtb.so.6.7.0.p/src_type_buffer.f90.o libxtb.so.6.7.0.p/src_type_calculator.f90.o libxtb.so.6.7.0.p/src_type_coulomb.f90.o libxtb.so.6.7.0.p/src_type_data.f90.o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o libxtb.so.6.7.0.p/src_type_environment.f90.o libxtb.so.6.7.0.p/src_type_fragments.f90.o libxtb.so.6.7.0.p/src_type_identitymap.f90.o libxtb.so.6.7.0.p/src_type_iohandler.f90.o libxtb.so.6.7.0.p/src_type_molecule.f90.o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o libxtb.so.6.7.0.p/src_type_options.f90.o libxtb.so.6.7.0.p/src_type_param.f90.o libxtb.so.6.7.0.p/src_type_pcem.f90.o libxtb.so.6.7.0.p/src_type_reader.F90.o libxtb.so.6.7.0.p/src_type_restart.F90.o libxtb.so.6.7.0.p/src_type_setvar.f90.o libxtb.so.6.7.0.p/src_type_solvation.f90.o libxtb.so.6.7.0.p/src_type_timer.f90.o libxtb.so.6.7.0.p/src_type_topology.f90.o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.0.p/src_type_wsc.f90.o libxtb.so.6.7.0.p/src_type_vendordata.f90.o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o libxtb.so.6.7.0.p/src_xtb_calculator.f90.o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o libxtb.so.6.7.0.p/src_xtb_data.f90.o libxtb.so.6.7.0.p/src_xtb_dispersion.f90.o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.0.p/src_aespot.f90.o libxtb.so.6.7.0.p/src_anharmlib.f90.o libxtb.so.6.7.0.p/src_aoparam.f90.o libxtb.so.6.7.0.p/src_approxrab.f90.o libxtb.so.6.7.0.p/src_axis_trafo.f90.o libxtb.so.6.7.0.p/src_basic_geo.f90.o libxtb.so.6.7.0.p/src_bfgs.f90.o libxtb.so.6.7.0.p/src_bias_path.f90.o libxtb.so.6.7.0.p/src_blowsy.f90.o libxtb.so.6.7.0.p/src_broyden.f90.o libxtb.so.6.7.0.p/src_charge_model.f90.o libxtb.so.6.7.0.p/src_coffee.f90.o libxtb.so.6.7.0.p/src_constrain_param.f90.o libxtb.so.6.7.0.p/src_constrain_pot.f90.o libxtb.so.6.7.0.p/src_constr.f90.o libxtb.so.6.7.0.p/src_cqpath.f90.o libxtb.so.6.7.0.p/src_cube.f90.o libxtb.so.6.7.0.p/src_david2.f90.o libxtb.so.6.7.0.p/src_david.f.o libxtb.so.6.7.0.p/src_define.f90.o libxtb.so.6.7.0.p/src_detrotra.f90.o libxtb.so.6.7.0.p/src_dipole.f90.o libxtb.so.6.7.0.p/src_dipro.F90.o libxtb.so.6.7.0.p/src_drsp.f.o libxtb.so.6.7.0.p/src_dtrafo.f90.o libxtb.so.6.7.0.p/src_dynamic.f90.o libxtb.so.6.7.0.p/src_eeq_model.f90.o libxtb.so.6.7.0.p/src_elem.f90.o libxtb.so.6.7.0.p/src_embedding.f90.o libxtb.so.6.7.0.p/src_enso_printout.f90.o libxtb.so.6.7.0.p/src_eqrot.f90.o libxtb.so.6.7.0.p/src_esp.f.o libxtb.so.6.7.0.p/src_expire.f90.o libxtb.so.6.7.0.p/src_features.F90.o libxtb.so.6.7.0.p/src_filetools.F90.o libxtb.so.6.7.0.p/src_fixparam.f90.o libxtb.so.6.7.0.p/src_foden.f90.o libxtb.so.6.7.0.p/src_fragment.f90.o libxtb.so.6.7.0.p/src_generate_wsc.f90.o libxtb.so.6.7.0.p/src_geoopt_driver.f90.o libxtb.so.6.7.0.p/src_geosum.f90.o libxtb.so.6.7.0.p/src_getkopt.f90.o libxtb.so.6.7.0.p/src_getname.f90.o libxtb.so.6.7.0.p/src_getsymnum.f90.o libxtb.so.6.7.0.p/src_gfn0param.f90.o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o libxtb.so.6.7.0.p/src_grad_core.f90.o libxtb.so.6.7.0.p/src_header.f90.o libxtb.so.6.7.0.p/src_hessian.F90.o libxtb.so.6.7.0.p/src_hlex.f90.o libxtb.so.6.7.0.p/src_ifind.f90.o libxtb.so.6.7.0.p/src_iniq.f90.o libxtb.so.6.7.0.p/src_intgrad.f90.o libxtb.so.6.7.0.p/src_intmodes.f90.o libxtb.so.6.7.0.p/src_intpack.f90.o libxtb.so.6.7.0.p/src_lidep.f90.o libxtb.so.6.7.0.p/src_lindh.f90.o libxtb.so.6.7.0.p/src_lin.f90.o libxtb.so.6.7.0.p/src_lin_mod.f90.o libxtb.so.6.7.0.p/src_local.f90.o libxtb.so.6.7.0.p/src_locmode.f90.o libxtb.so.6.7.0.p/src_lopt.f90.o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o libxtb.so.6.7.0.p/src_makel.f90.o libxtb.so.6.7.0.p/src_matinv.f90.o libxtb.so.6.7.0.p/src_mdoptim.f90.o libxtb.so.6.7.0.p/src_metadynamic.f90.o libxtb.so.6.7.0.p/src_modef.f90.o libxtb.so.6.7.0.p/src_model_hessian.f90.o libxtb.so.6.7.0.p/src_neighbor.f90.o libxtb.so.6.7.0.p/src_onetri.f90.o libxtb.so.6.7.0.p/src_oniom.f90.o libxtb.so.6.7.0.p/src_optimizer.f90.o libxtb.so.6.7.0.p/src_pbc.f90.o libxtb.so.6.7.0.p/src_pbc_tools.f90.o libxtb.so.6.7.0.p/src_peeq_module.f90.o libxtb.so.6.7.0.p/src_pocketscan.f90.o libxtb.so.6.7.0.p/src_pqn.f90.o libxtb.so.6.7.0.p/src_printmold.f90.o libxtb.so.6.7.0.p/src_printout.f90.o libxtb.so.6.7.0.p/src_prmat.f90.o libxtb.so.6.7.0.p/src_pseudodiag.f90.o libxtb.so.6.7.0.p/src_qpot.f90.o libxtb.so.6.7.0.p/src_qsort.f90.o libxtb.so.6.7.0.p/src_rdcoord2.f90.o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o libxtb.so.6.7.0.p/src_readin.f90.o libxtb.so.6.7.0.p/src_readl2.f90.o libxtb.so.6.7.0.p/src_readl.f90.o libxtb.so.6.7.0.p/src_relaxation_engine.f90.o libxtb.so.6.7.0.p/src_restart.f90.o libxtb.so.6.7.0.p/src_rmrottr.f90.o libxtb.so.6.7.0.p/src_rmsd.f90.o libxtb.so.6.7.0.p/src_scan_driver.f90.o libxtb.so.6.7.0.p/src_scanparam.f90.o libxtb.so.6.7.0.p/src_scc_core.f90.o libxtb.so.6.7.0.p/src_scf_module.F90.o libxtb.so.6.7.0.p/src_screening.f90.o libxtb.so.6.7.0.p/src_set_module.f90.o libxtb.so.6.7.0.p/src_setparam.f90.o libxtb.so.6.7.0.p/src_shake_module.f90.o libxtb.so.6.7.0.p/src_shiftlp.f90.o libxtb.so.6.7.0.p/src_single.f90.o libxtb.so.6.7.0.p/src_slater.f90.o libxtb.so.6.7.0.p/src_sphereparam.f90.o libxtb.so.6.7.0.p/src_spline2.f90.o libxtb.so.6.7.0.p/src_spline3.f90.o libxtb.so.6.7.0.p/src_splitparam.f90.o libxtb.so.6.7.0.p/src_stm.f.o libxtb.so.6.7.0.p/src_surfac.f.o libxtb.so.6.7.0.p/src_thermo.f90.o libxtb.so.6.7.0.p/src_timing.f90.o libxtb.so.6.7.0.p/src_topology.f90.o libxtb.so.6.7.0.p/src_vertical.f90.o libxtb.so.6.7.0.p/src_wrbas.f90.o libxtb.so.6.7.0.p/src_wrgbw.f90.o libxtb.so.6.7.0.p/src_wrmodef.f90.o libxtb.so.6.7.0.p/src_wrmo.f90.o libxtb.so.6.7.0.p/src_xhelp.f90.o libxtb.so.6.7.0.p/src_zmatpr.f90.o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o [336/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90 [337/347] gfortran -o libxtb.so.6.7.0 libxtb.so.6.7.0.p/src_api_calculator.f90.o libxtb.so.6.7.0.p/src_api_environment.f90.o libxtb.so.6.7.0.p/src_api_molecule.f90.o libxtb.so.6.7.0.p/src_api_interface.f90.o libxtb.so.6.7.0.p/src_api_results.f90.o libxtb.so.6.7.0.p/src_api_utils.f90.o libxtb.so.6.7.0.p/src_api_version.f90.o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o libxtb.so.6.7.0.p/src_dipro_version.f90.o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o libxtb.so.6.7.0.p/src_dipro_output.f90.o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.0.p/src_disp_dftd3.f.o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.0.p/src_disp_encharges.f90.o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o libxtb.so.6.7.0.p/src_docking_search_nci.f90.o libxtb.so.6.7.0.p/src_docking_param.f90.o libxtb.so.6.7.0.p/src_docking_set_module.f90.o libxtb.so.6.7.0.p/src_extern_driver.f90.o libxtb.so.6.7.0.p/src_extern_mopac.f90.o libxtb.so.6.7.0.p/src_extern_orca.f90.o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o libxtb.so.6.7.0.p/src_freq_io.f90.o libxtb.so.6.7.0.p/src_freq_project.f90.o libxtb.so.6.7.0.p/src_freq_utils.f90.o libxtb.so.6.7.0.p/src_gfnff_calculator.f90.o libxtb.so.6.7.0.p/src_gfnff_data.f90.o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.0.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.0.p/src_gfnff_math.f.o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.0.p/src_io_reader.f90.o libxtb.so.6.7.0.p/src_io_writer.f90.o libxtb.so.6.7.0.p/src_iff_calculator.f90.o libxtb.so.6.7.0.p/src_iff_data.f90.o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.0.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.0.p/src_main_defaults.f90.o libxtb.so.6.7.0.p/src_main_geometry.f90.o libxtb.so.6.7.0.p/src_main_json.F90.o libxtb.so.6.7.0.p/src_main_property.F90.o libxtb.so.6.7.0.p/src_main_setup.f90.o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o libxtb.so.6.7.0.p/src_mctc_convert.f90.o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o libxtb.so.6.7.0.p/src_mctc_io.f90.o libxtb.so.6.7.0.p/src_mctc_math.f90.o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o libxtb.so.6.7.0.p/src_mctc_resize.f90.o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o libxtb.so.6.7.0.p/src_mctc_search.f90.o libxtb.so.6.7.0.p/src_mctc_sort.f90.o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o libxtb.so.6.7.0.p/src_mctc_systools.F90.o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o libxtb.so.6.7.0.p/src_mctc_version.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o libxtb.so.6.7.0.p/src_mctc_blas.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.0.p/src_mctc_error.f90.o libxtb.so.6.7.0.p/src_mctc_signal.c.o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o libxtb.so.6.7.0.p/src_param_paulingen.f90.o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o libxtb.so.6.7.0.p/src_ptb_param.F90.o libxtb.so.6.7.0.p/src_ptb_data.f90.o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.0.p/src_ptb_guess.F90.o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o libxtb.so.6.7.0.p/src_ptb_property.F90.o libxtb.so.6.7.0.p/src_ptb_response.F90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.0.p/src_solv_born.f90.o libxtb.so.6.7.0.p/src_solv_cm5.f90.o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o libxtb.so.6.7.0.p/src_solv_cpx.F90.o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o libxtb.so.6.7.0.p/src_solv_input.F90.o libxtb.so.6.7.0.p/src_solv_kernel.f90.o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o libxtb.so.6.7.0.p/src_solv_model.f90.o libxtb.so.6.7.0.p/src_solv_sasa.f90.o libxtb.so.6.7.0.p/src_solv_state.f90.o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o libxtb.so.6.7.0.p/src_tblite_restart.F90.o libxtb.so.6.7.0.p/src_type_anc.f90.o libxtb.so.6.7.0.p/src_type_atomlist.f90.o libxtb.so.6.7.0.p/src_type_basisset.f90.o libxtb.so.6.7.0.p/src_type_buffer.f90.o libxtb.so.6.7.0.p/src_type_calculator.f90.o libxtb.so.6.7.0.p/src_type_coulomb.f90.o libxtb.so.6.7.0.p/src_type_data.f90.o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o libxtb.so.6.7.0.p/src_type_environment.f90.o libxtb.so.6.7.0.p/src_type_fragments.f90.o libxtb.so.6.7.0.p/src_type_identitymap.f90.o libxtb.so.6.7.0.p/src_type_iohandler.f90.o libxtb.so.6.7.0.p/src_type_molecule.f90.o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o libxtb.so.6.7.0.p/src_type_options.f90.o libxtb.so.6.7.0.p/src_type_param.f90.o libxtb.so.6.7.0.p/src_type_pcem.f90.o libxtb.so.6.7.0.p/src_type_reader.F90.o libxtb.so.6.7.0.p/src_type_restart.F90.o libxtb.so.6.7.0.p/src_type_setvar.f90.o libxtb.so.6.7.0.p/src_type_solvation.f90.o libxtb.so.6.7.0.p/src_type_timer.f90.o libxtb.so.6.7.0.p/src_type_topology.f90.o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.0.p/src_type_wsc.f90.o libxtb.so.6.7.0.p/src_type_vendordata.f90.o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o libxtb.so.6.7.0.p/src_xtb_calculator.f90.o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o libxtb.so.6.7.0.p/src_xtb_data.f90.o libxtb.so.6.7.0.p/src_xtb_dispersion.f90.o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.0.p/src_aespot.f90.o libxtb.so.6.7.0.p/src_anharmlib.f90.o libxtb.so.6.7.0.p/src_aoparam.f90.o libxtb.so.6.7.0.p/src_approxrab.f90.o libxtb.so.6.7.0.p/src_axis_trafo.f90.o libxtb.so.6.7.0.p/src_basic_geo.f90.o libxtb.so.6.7.0.p/src_bfgs.f90.o libxtb.so.6.7.0.p/src_bias_path.f90.o libxtb.so.6.7.0.p/src_blowsy.f90.o libxtb.so.6.7.0.p/src_broyden.f90.o libxtb.so.6.7.0.p/src_charge_model.f90.o libxtb.so.6.7.0.p/src_coffee.f90.o libxtb.so.6.7.0.p/src_constrain_param.f90.o libxtb.so.6.7.0.p/src_constrain_pot.f90.o libxtb.so.6.7.0.p/src_constr.f90.o libxtb.so.6.7.0.p/src_cqpath.f90.o libxtb.so.6.7.0.p/src_cube.f90.o libxtb.so.6.7.0.p/src_david2.f90.o libxtb.so.6.7.0.p/src_david.f.o libxtb.so.6.7.0.p/src_define.f90.o libxtb.so.6.7.0.p/src_detrotra.f90.o libxtb.so.6.7.0.p/src_dipole.f90.o libxtb.so.6.7.0.p/src_dipro.F90.o libxtb.so.6.7.0.p/src_drsp.f.o libxtb.so.6.7.0.p/src_dtrafo.f90.o libxtb.so.6.7.0.p/src_dynamic.f90.o libxtb.so.6.7.0.p/src_eeq_model.f90.o libxtb.so.6.7.0.p/src_elem.f90.o libxtb.so.6.7.0.p/src_embedding.f90.o libxtb.so.6.7.0.p/src_enso_printout.f90.o libxtb.so.6.7.0.p/src_eqrot.f90.o libxtb.so.6.7.0.p/src_esp.f.o libxtb.so.6.7.0.p/src_expire.f90.o libxtb.so.6.7.0.p/src_features.F90.o libxtb.so.6.7.0.p/src_filetools.F90.o libxtb.so.6.7.0.p/src_fixparam.f90.o libxtb.so.6.7.0.p/src_foden.f90.o libxtb.so.6.7.0.p/src_fragment.f90.o libxtb.so.6.7.0.p/src_generate_wsc.f90.o libxtb.so.6.7.0.p/src_geoopt_driver.f90.o libxtb.so.6.7.0.p/src_geosum.f90.o libxtb.so.6.7.0.p/src_getkopt.f90.o libxtb.so.6.7.0.p/src_getname.f90.o libxtb.so.6.7.0.p/src_getsymnum.f90.o libxtb.so.6.7.0.p/src_gfn0param.f90.o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o libxtb.so.6.7.0.p/src_grad_core.f90.o libxtb.so.6.7.0.p/src_header.f90.o libxtb.so.6.7.0.p/src_hessian.F90.o libxtb.so.6.7.0.p/src_hlex.f90.o libxtb.so.6.7.0.p/src_ifind.f90.o libxtb.so.6.7.0.p/src_iniq.f90.o libxtb.so.6.7.0.p/src_intgrad.f90.o libxtb.so.6.7.0.p/src_intmodes.f90.o libxtb.so.6.7.0.p/src_intpack.f90.o libxtb.so.6.7.0.p/src_lidep.f90.o libxtb.so.6.7.0.p/src_lindh.f90.o libxtb.so.6.7.0.p/src_lin.f90.o libxtb.so.6.7.0.p/src_lin_mod.f90.o libxtb.so.6.7.0.p/src_local.f90.o libxtb.so.6.7.0.p/src_locmode.f90.o libxtb.so.6.7.0.p/src_lopt.f90.o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o libxtb.so.6.7.0.p/src_makel.f90.o libxtb.so.6.7.0.p/src_matinv.f90.o libxtb.so.6.7.0.p/src_mdoptim.f90.o libxtb.so.6.7.0.p/src_metadynamic.f90.o libxtb.so.6.7.0.p/src_modef.f90.o libxtb.so.6.7.0.p/src_model_hessian.f90.o libxtb.so.6.7.0.p/src_neighbor.f90.o libxtb.so.6.7.0.p/src_onetri.f90.o libxtb.so.6.7.0.p/src_oniom.f90.o libxtb.so.6.7.0.p/src_optimizer.f90.o libxtb.so.6.7.0.p/src_pbc.f90.o libxtb.so.6.7.0.p/src_pbc_tools.f90.o libxtb.so.6.7.0.p/src_peeq_module.f90.o libxtb.so.6.7.0.p/src_pocketscan.f90.o libxtb.so.6.7.0.p/src_pqn.f90.o libxtb.so.6.7.0.p/src_printmold.f90.o libxtb.so.6.7.0.p/src_printout.f90.o libxtb.so.6.7.0.p/src_prmat.f90.o libxtb.so.6.7.0.p/src_pseudodiag.f90.o libxtb.so.6.7.0.p/src_qpot.f90.o libxtb.so.6.7.0.p/src_qsort.f90.o libxtb.so.6.7.0.p/src_rdcoord2.f90.o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o libxtb.so.6.7.0.p/src_readin.f90.o libxtb.so.6.7.0.p/src_readl2.f90.o libxtb.so.6.7.0.p/src_readl.f90.o libxtb.so.6.7.0.p/src_relaxation_engine.f90.o libxtb.so.6.7.0.p/src_restart.f90.o libxtb.so.6.7.0.p/src_rmrottr.f90.o libxtb.so.6.7.0.p/src_rmsd.f90.o libxtb.so.6.7.0.p/src_scan_driver.f90.o libxtb.so.6.7.0.p/src_scanparam.f90.o libxtb.so.6.7.0.p/src_scc_core.f90.o libxtb.so.6.7.0.p/src_scf_module.F90.o libxtb.so.6.7.0.p/src_screening.f90.o libxtb.so.6.7.0.p/src_set_module.f90.o libxtb.so.6.7.0.p/src_setparam.f90.o libxtb.so.6.7.0.p/src_shake_module.f90.o libxtb.so.6.7.0.p/src_shiftlp.f90.o libxtb.so.6.7.0.p/src_single.f90.o libxtb.so.6.7.0.p/src_slater.f90.o libxtb.so.6.7.0.p/src_sphereparam.f90.o libxtb.so.6.7.0.p/src_spline2.f90.o libxtb.so.6.7.0.p/src_spline3.f90.o libxtb.so.6.7.0.p/src_splitparam.f90.o libxtb.so.6.7.0.p/src_stm.f.o libxtb.so.6.7.0.p/src_surfac.f.o libxtb.so.6.7.0.p/src_thermo.f90.o libxtb.so.6.7.0.p/src_timing.f90.o libxtb.so.6.7.0.p/src_topology.f90.o libxtb.so.6.7.0.p/src_vertical.f90.o libxtb.so.6.7.0.p/src_wrbas.f90.o libxtb.so.6.7.0.p/src_wrgbw.f90.o libxtb.so.6.7.0.p/src_wrmodef.f90.o libxtb.so.6.7.0.p/src_wrmo.f90.o libxtb.so.6.7.0.p/src_xhelp.f90.o libxtb.so.6.7.0.p/src_zmatpr.f90.o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/arm-linux-gnueabihf/13 -L/usr/lib/gcc/arm-linux-gnueabihf/13/../../../arm-linux-gnueabihf -L/usr/lib/arm-linux-gnueabihf -L/usr/lib/gcc/arm-linux-gnueabihf/13/../../.. -L/usr/lib -L/lib/arm-linux-gnueabihf -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,--start-group -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wl,-rpath,/usr/lib/arm-linux-gnueabihf/openblas-pthread -Wl,-rpath-link,/usr/lib/arm-linux-gnueabihf/openblas-pthread /usr/lib/arm-linux-gnueabihf/openblas-pthread/liblapack.so /usr/lib/arm-linux-gnueabihf/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/arm-linux-gnueabihf/libmctc-lib.so -lgfortran -lm -Wl,--end-group -[338/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 -[339/347] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/arm-linux-gnueabihf/13 -L/usr/lib/gcc/arm-linux-gnueabihf/13/../../../arm-linux-gnueabihf -L/usr/lib/arm-linux-gnueabihf -L/usr/lib/gcc/arm-linux-gnueabihf/13/../../.. -L/usr/lib -L/lib/arm-linux-gnueabihf -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/arm-linux-gnueabihf/openblas-pthread -Wl,-rpath-link,/usr/lib/arm-linux-gnueabihf/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/arm-linux-gnueabihf/openblas-pthread/liblapack.so /usr/lib/arm-linux-gnueabihf/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/arm-linux-gnueabihf/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group +[338/347] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/arm-linux-gnueabihf/13 -L/usr/lib/gcc/arm-linux-gnueabihf/13/../../../arm-linux-gnueabihf -L/usr/lib/arm-linux-gnueabihf -L/usr/lib/gcc/arm-linux-gnueabihf/13/../../.. -L/usr/lib -L/lib/arm-linux-gnueabihf -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/arm-linux-gnueabihf/openblas-pthread -Wl,-rpath-link,/usr/lib/arm-linux-gnueabihf/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/arm-linux-gnueabihf/openblas-pthread/liblapack.so /usr/lib/arm-linux-gnueabihf/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/arm-linux-gnueabihf/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group +[339/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 [340/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_info.f90.o -c ../src/prog/info.f90 [341/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/arm-linux-gnueabihf -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -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: @@ -19224,10 +19260,10 @@ cd man && a2x --doctype manpage --format manpage xtb.1.adoc make[1]: Leaving directory '/build/reproducible-path/xtb-6.7.0' dh_auto_test -O--buildsystem=meson - cd obj-arm-linux-gnueabihf && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 MESON_TESTTHREADS=3 meson test + cd obj-arm-linux-gnueabihf && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 MESON_TESTTHREADS=4 meson test ninja: Entering directory `/build/reproducible-path/xtb-6.7.0/obj-arm-linux-gnueabihf' ninja: no work to do. -1/1 C API OK 0.48s +1/1 C API OK 9.16s Ok: 1 Expected Fail: 0 @@ -19291,12 +19327,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/1229/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1229/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/11185 and its subdirectories -I: Current time: Wed Apr 3 02:06:48 -12 2024 -I: pbuilder-time-stamp: 1712153208 +I: removing directory /srv/workspace/pbuilder/1229 and its subdirectories +I: Current time: Thu Apr 4 04:23:28 +14 2024 +I: pbuilder-time-stamp: 1712154208