Diff of the two buildlogs: -- --- b1/build.log 2024-04-02 00:15:58.542897326 +0000 +++ b2/build.log 2024-04-02 00:18:35.864198819 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun May 4 18:25:27 -12 2025 -I: pbuilder-time-stamp: 1746426329 +I: Current time: Tue Apr 2 14:16:02 +14 2024 +I: pbuilder-time-stamp: 1712016962 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -31,54 +31,86 @@ 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/7949/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/45968/tmp/hooks/D01_modify_environment starting +debug: Running on ionos12-i386. +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 2 00:16 /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/45968/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/45968/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='i386' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=22 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='i386' + 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]="i686-pc-linux-gnu") + BASH_VERSION='5.2.21(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=i386 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=10 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=i686 + HOST_ARCH=i386 IFS=' ' - INVOCATION_ID='29dd202e83694eeba52af9ac58d16f30' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - LD_LIBRARY_PATH='/usr/lib/libeatmydata' - LD_PRELOAD='libeatmydata.so' - 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='7949' - PS1='# ' - PS2='> ' + INVOCATION_ID=8399089c194e430f9fed913612412dcf + LANG=C + LANGUAGE=de_CH:de + LC_ALL=C + LD_LIBRARY_PATH=/usr/lib/libeatmydata + LD_PRELOAD=libeatmydata.so + MACHTYPE=i686-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=45968 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.iF0Epi1e/pbuilderrc_Je6Y --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.iF0Epi1e/b1 --logfile b1/build.log xtb_6.7.0-1.dsc' - SUDO_GID='112' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://85.184.249.68:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.iF0Epi1e/pbuilderrc_sMCH --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.iF0Epi1e/b2 --logfile b2/build.log xtb_6.7.0-1.dsc' + SUDO_GID=112 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://78.137.99.97:3128 I: uname -a - Linux ionos16-i386 6.1.0-18-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.76-1 (2024-02-01) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-18-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.76-1 (2024-02-01) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Apr 29 17:46 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/7949/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Apr 1 11:25 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/45968/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -206,7 +238,7 @@ Get: 72 http://deb.debian.org/debian trixie/main i386 meson all 1.2.3-1 [586 kB] Get: 73 http://deb.debian.org/debian trixie/main i386 pkgconf-bin i386 1.8.1-1+b2 [30.2 kB] Get: 74 http://deb.debian.org/debian trixie/main i386 pkgconf i386 1.8.1-1+b2 [26.2 kB] -Fetched 51.1 MB in 10s (5315 kB/s) +Fetched 51.1 MB in 2s (32.0 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:i386. (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 ... 19876 files and directories currently installed.) @@ -452,8 +484,8 @@ Setting up tzdata (2024a-1) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon May 5 06:29:13 UTC 2025. -Universal Time is now: Mon May 5 06:29:13 UTC 2025. +Local time is now: Tue Apr 2 00:16:32 UTC 2024. +Universal Time is now: Tue Apr 2 00:16:32 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -536,7 +568,11 @@ 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/45968/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/45968/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 @@ -625,37 +661,18 @@ Found ninja-1.11.1 at /usr/bin/ninja dh_auto_build -O--buildsystem=meson - cd obj-i686-linux-gnu && LC_ALL=C.UTF-8 ninja -j22 -v + cd obj-i686-linux-gnu && LC_ALL=C.UTF-8 ninja -j10 -v [1/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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-i686-linux-gnu/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/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c [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-i686-linux-gnu/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/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[6/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[7/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[8/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[9/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[10/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[12/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[13/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 -[15/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 -[16/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[17/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[18/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[19/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[20/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[21/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[22/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[23/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[25/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[5/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[6/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 +[7/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[9/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[10/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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, @@ -686,93 +703,13 @@ 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[26/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[27/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[29/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[31/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[32/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[33/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[34/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[35/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[36/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[37/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 ; - | ^ -[38/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] -../src/mctc/mctc_strings.f90:263:5: - - 263 | rnum=rnumd - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[39/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[40/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[41/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[42/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[43/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[44/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[45/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] -../src/mctc/resize.f90:84:42: - - 84 | character(len=:), allocatable :: tmp(:) - | ^ -Warning: ‘.tmp’ is used uninitialized [-Wuninitialized] -../src/mctc/resize.f90:144:25: +[12/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 144 | end subroutine resizeReal - | ^ -note: ‘.tmp’ was declared here -[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[50/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 38 | real(wp) :: xsum + | 1 +Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] +[13/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -798,8 +735,51 @@ 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[52/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[15/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[16/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[17/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[18/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[19/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[20/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[21/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[22/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[23/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 +[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[25/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 +[26/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 +[27/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[29/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 +[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[31/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[32/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 +[33/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[34/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + | 1 +Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] +../src/mctc/resize.f90:84:42: + + 84 | character(len=:), allocatable :: tmp(:) + | ^ +Warning: ‘.tmp’ is used uninitialized [-Wuninitialized] +../src/mctc/resize.f90:144:25: + + 144 | end subroutine resizeReal + | ^ +note: ‘.tmp’ was declared here +[35/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[36/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[37/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[38/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[39/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[40/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 +[41/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[42/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[43/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -825,40 +805,190 @@ 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] -[53/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[44/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[45/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 +[50/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[52/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 +[53/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[55/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 +[56/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[57/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[58/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[59/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[60/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[61/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + | 1 +Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] +../src/mctc/mctc_strings.f90:263:5: + + 263 | rnum=rnumd + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[62/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[55/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[56/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[57/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[58/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[59/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[60/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[61/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[62/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[63/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 ; + | ^ +[64/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[65/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[66/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[67/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 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: + 156 | real(wp) :: uj,uj3,ah3uj2 + | 1 +Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] +../src/solv/sasa.f90:76:22: - 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) - | ^ -Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/anharmlib.f90:34:23: + 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: - 34 | integer i,j,k,kk,mem,it1,it2,icall - | ^ -note: ‘mem’ was declared here -[63/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[64/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[65/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[66/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno + | 1 +Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] +[69/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 +[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 +[72/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 +[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + | 1 +Warning: Unused variable ‘buffer’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:349:34: + + 349 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:350:26: + + 350 | integer :: pos, last, n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:274:15: + + 274 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:256:15: + + 256 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:248:15: + + 248 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:230:15: + + 230 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/atomlist.f90:165:76: + + 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) + | 1 +Warning: Unused dummy argument ‘iomsg’ at (1) [-Wunused-dummy-argument] +../src/type/atomlist.f90:165:53: + + 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) + | 1 +Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] +../src/type/atomlist.f90:165:61: + + 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) + | 1 +Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] +../src/type/atomlist.f90:153:54: + + 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) + | 1 +Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] +../src/type/atomlist.f90:153:62: + + 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) + | 1 +Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] +../src/type/atomlist.f90:153:35: + + 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) + | ^ +Warning: ‘atomlist_write_formatted’ defined but not used [-Wunused-function] +../src/type/atomlist.f90:165:34: + + 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) + | ^ +Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] +[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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) + | 1 +Warning: Unused dummy argument ‘cmat’ at (1) [-Wunused-dummy-argument] +../src/mctc/blas/wrap3.f90:61:31: + + 61 | character(len=1) :: tra, trb + | 1 +Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] +[77/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[79/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[80/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[82/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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) @@ -874,13 +1004,38 @@ 71 | real(wp) :: time_wall | 1 Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] -[67/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 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] -[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 + | 1 +Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:27: + + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:33: + + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:39: + + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:305:48: + + 305 | dgj = -2.0_wp*rhab/ab+(rhab-lnab)*r1*r1 + | ^ +Warning: ‘r1’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/born.f90:141:38: + + 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 + | ^ +note: ‘r1’ was declared here +[87/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -946,231 +1101,55 @@ 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[69/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:380:32: - - 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:259:18: - - 259 | real(wp) rab,rbc,thab,thbc,valijk - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:259:22: - - 259 | real(wp) rab,rbc,thab,thbc,valijk - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:260:34: - - 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test - | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:102:41: - - 102 | real(wp) sinphi,cosphi,onenner,thab,thbc - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:102:46: - - 102 | real(wp) sinphi,cosphi,onenner,thab,thbc - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:107:51: - - 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz - | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[72/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_elem.f90.o -c ../src/elem.f90 -../src/elem.f90:49:10: - - 49 | if (k.gt.2)exit - | ^ -Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] -../src/elem.f90:45:28: - - 45 | if(key1(i:i).ne.' ') L=i - | ^ -note: ‘l’ was declared here -[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[88/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) - | 1 -Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] -../src/expire.f90:30:9: + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] +../src/type/topology.f90:122:17: - 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/expire.f90:23:15: + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] +[89/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[77/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[79/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[80/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[82/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 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: - 33 | end function ifind - | ^ + 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) + | ^ Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/ifind.f90:22:16: +../src/anharmlib.f90:34:23: - 22 | integer i,mem - | ^ + 34 | integer i,j,k,kk,mem,it1,it2,icall + | ^ note: ‘mem’ was declared here -[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cqpath.f90.o -c ../src/cqpath.f90 -../src/cqpath.f90:521:16: - - 521 | integer :: i,j,k,sr,so,x,nn - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:512:37: - - 512 | subroutine cqpath_read_pathfile(fn,nl,nat,nstr,file_xyz,iat,energy) - | 1 -Warning: Unused dummy argument ‘nl’ at (1) [-Wunused-dummy-argument] -../src/cqpath.f90:521:26: - - 521 | integer :: i,j,k,sr,so,x,nn - | 1 -Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:490:16: - - 490 | real(8) :: b,c,d - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:490:18: - - 490 | real(8) :: b,c,d - | 1 -Warning: Unused variable ‘c’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:490:20: - - 490 | real(8) :: b,c,d - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:487:19: - - 487 | integer :: i,so,sr - | 1 -Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:344:17: +[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 + 236 | subroutine getLog(self, message) | 1 -Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:344:23: +Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +../src/type/environment.f90:245:22: - 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 - | 1 -Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:350:18: + 245 | logical :: isError0 + | 1 +Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] +../src/type/environment.f90:187:18: - 350 | integer :: i,j,nf + 187 | integer :: iLog | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:14: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:17: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:20: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:23: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:26: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:345:29: - - 345 | real(8) x0,x1,x2,y0,y1,y2 - | 1 -Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:128:39: - - 128 | subroutine cqpath_repos(n,m_repos,x,e,g,x2) - | 1 -Warning: Unused dummy argument ‘g’ at (1) [-Wunused-dummy-argument] -../src/cqpath.f90:45:28: - - 45 | real(8) :: strecke_X_inc, temp_strecke_X - | 1 -Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:45:44: - - 45 | real(8) :: strecke_X_inc, temp_strecke_X - | 1 -Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] -../src/cqpath.f90:261:45: - - 261 | x_wert = x_wert + x_schritt*e2(i) - | ^ -Warning: ‘x_wert’ may be used uninitialized [-Wmaybe-uninitialized] -../src/cqpath.f90:151:18: - - 151 | real(8) x_wert, x_anfang, x_ende, x_schritt - | ^ -note: ‘x_wert’ was declared here -[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 -../src/gfn_prparam.f90:18:38: - - 18 | subroutine gfn1_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -../src/gfn_prparam.f90:84:38: - - 84 | subroutine gfn2_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -../src/gfn_prparam.f90:142:38: - - 142 | subroutine gfn0_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -[87/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[88/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] +[93/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[94/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -1231,579 +1210,438 @@ 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] -[89/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Unused variable ‘buffer’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:349:34: - - 349 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:350:26: - - 350 | integer :: pos, last, n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:274:15: - - 274 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:256:15: - - 256 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:248:15: +[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 248 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:230:15: + 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp + | 1 +Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:677:30: - 230 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/atomlist.f90:165:76: + 677 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:678:28: - 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) - | 1 -Warning: Unused dummy argument ‘iomsg’ at (1) [-Wunused-dummy-argument] -../src/type/atomlist.f90:165:53: + 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:677:25: - 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) - | 1 -Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] -../src/type/atomlist.f90:165:61: + 677 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:672:24: - 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) - | 1 -Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] -../src/type/atomlist.f90:153:54: + 672 | integer :: i, j, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:618:30: - 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) - | 1 -Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] -../src/type/atomlist.f90:153:62: + 618 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:618:34: - 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) - | 1 -Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] -../src/type/atomlist.f90:153:35: + 618 | real(wp) :: aa, r2, gg, arg, bp + | 1 +Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:613:24: - 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) - | ^ -Warning: ‘atomlist_write_formatted’ defined but not used [-Wunused-function] -../src/type/atomlist.f90:165:34: + 613 | integer :: i, j, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:26: - 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) - | ^ -Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 527 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:33: - 60 | end function ncore - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/pqn.f90:37:37: + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:525:33: - 37 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[93/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[94/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 525 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:22: - 51 | integer :: i, j, ii + 527 | real(wp) :: gg,expa,aii,egb | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[105/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:525:24: - 156 | real(wp) :: uj,uj3,ah3uj2 - | 1 -Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] -../src/solv/sasa.f90:76:22: + 525 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:527:17: - 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: + 527 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:520:19: - 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno - | 1 -Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] -[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[107/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 -[108/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 520 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:520:23: - 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) + 520 | integer :: i,j,k,nnj | 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: +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:526:52: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘xsave’ was declared here -../src/shiftlp.f90:65:11: + 526 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:24: - 65 | ey=ysave - | ^ -Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:55: + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:28: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘ysave’ was declared here -../src/shiftlp.f90:66:11: + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:528:20: - 66 | ez=zsave - | ^ -Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:61: + 528 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:423:26: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘zsave’ was declared here -[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 423 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:33: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:17: + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:421:33: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:19: + 421 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:416:19: - 407 | integer :: i,j,k + 416 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_drsp.f.o -c ../src/drsp.f -../src/drsp.f:185:72: - - 185 | 10 E(I-1) = E(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:214:72: +../src/solv/kernel.f90:416:23: - 214 | 50 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) -../src/drsp.f:336:72: + 416 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:24: - 336 | 10 E2(I-1) = E2(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:368:72: + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:28: - 368 | 60 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/drsp.f:611:72: + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:424:20: - 611 | DO 80 K = 1, J - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) -../src/drsp.f:418:31: + 424 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:311:54: - 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:40: + 311 | real(wp) :: dEdbri, dEdbrj, dG(3), ap, bp, dS(3, 3) + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:310:61: - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:44: + 310 | real(wp) :: vec(3), r2, r1, ab, arg1, arg16, qq, fgb, fgb2, dfgb, dfgb2, egb + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:36: - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:27: + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:208:37: - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:60:18: + 208 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:210:23: - 60 | real(wp) esp,eta - | 1 -Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] -../src/drsp.f:350:16: + 210 | real(wp) :: gg, expa + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:208:26: - 350 | IF (E2(M) .LE. C) GO TO 40 - | ^ -Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] -../src/drsp.f:347:10: + 208 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:210:17: - 347 | C = B * B - | ^ -note: ‘c’ was declared here -[111/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 210 | real(wp) :: gg, expa + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:204:21: - 21 | integer k, l - | 1 + 204 | integer :: i, j, k, nnj + | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lindh.f90:21:15: +../src/solv/kernel.f90:204:26: - 21 | integer k, l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:51: + 204 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:209:65: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:46: + 209 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:25: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:67: + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:30: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:28: + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:211:20: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:43: + 211 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:36: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:37: + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:100:37: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + 100 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:59: +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:101:40: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:20: + 101 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg + | 1 +Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:100:32: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[115/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 100 | real(wp) :: aa, r2, fgb, fgb2, br3 + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:96:21: - 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: + 96 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:96:26: - 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: + 96 | integer :: i, j, k, nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:25: - 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: + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:30: - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + 103 | real(wp) :: r0vdw, r01, r02, ar02 | 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: +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/kernel.f90:103:20: - 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: + 103 | real(wp) :: r0vdw, r01, r02, ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 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: + 277 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + 389 | character(len=100) :: errorString | 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: +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:321:36: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + 321 | character(len=100) :: errorString | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:24: +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:239:36: - 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: + 239 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 21 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[105/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[107/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 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: + 69 | subroutine xtb_wsigint(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +../src/mctc/error.f90:78:30: - 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -[118/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 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/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 97 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:26: + 803 | VS=cthe + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/solv/ddcosmo/core.f90:1395:48: - 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: + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1395:56: - 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: + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1395:64: - 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: + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm3’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1242:38: - 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: + 1242 | real(wp) :: b, g1, g2, vvjk, tjk, f, xjk + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:38: - 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: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:18: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘fac’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:17: - 29 | logical :: ex + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[122/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 -[124/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:52: - 236 | subroutine getLog(self, message) - | 1 -Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -../src/type/environment.f90:245:22: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘igrid’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:29: - 245 | logical :: isError0 - | 1 -Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] -../src/type/environment.f90:187:18: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:59: - 187 | integer :: iLog - | 1 -Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] -[126/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘inear’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:167:21: - 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: + 167 | integer :: istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:22: - 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: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:66: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] -../src/thermo.f90:80:36: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘jnear’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:34: - 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: + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘lnl’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:42: - 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: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:66: - 120 | real(wp) :: wofrot,RT - | 1 -Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:37: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘swthr’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:55: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:32: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:48: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:35:37: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:52: - 35 | integer,allocatable :: ictdum(:,:) - | 1 -Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] -[127/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:59: - 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) - | 1 -Warning: Unused dummy argument ‘cmat’ at (1) [-Wunused-dummy-argument] -../src/mctc/blas/wrap3.f90:61:31: + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘xt’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1133:17: - 61 | character(len=1) :: tra, trb - | 1 -Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] -[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 1133 | subroutine header(self) + | ^ +Warning: ‘header’ defined but not used [-Wunused-function] +../src/solv/ddcosmo/core.f90:1462:22: - 57 | real(dp), dimension(4,4) :: S, dS - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:40: + 1462 | pure subroutine ddmkxi(self, s, xi) + | ^ +Warning: ‘ddmkxi’ defined but not used [-Wunused-function] +[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:44: + 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & + | +Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] +[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[111/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:48: + 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: - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] -[130/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[131/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 362 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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) @@ -1829,357 +1667,50 @@ 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] -[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[133/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:149:14: - - 149 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:162:14: - - 162 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:163:16: - - 163 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:175:14: - - 175 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:188:17: - - 188 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:191:22: - - 191 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:221:19: - - 221 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:240:14: - - 240 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:253:14: - - 253 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:254:16: - - 254 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:266:14: - - 266 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:279:17: - - 279 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:282:22: - - 282 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:313:19: - - 313 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:332:14: - - 332 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:345:14: - - 345 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:346:16: - - 346 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:358:14: - - 358 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:371:17: - - 371 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:374:22: - - 374 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:404:19: - - 404 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:423:14: - - 423 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:436:14: - - 436 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:437:16: - - 437 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:449:14: - - 449 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:462:17: - - 462 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:465:22: - - 465 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:116:4: - - 116 | 100 FORMAT('atoms : ',2X,6(4X,I4,2X)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -../src/prmat.f90:503:4: - - 503 | 100 format(' # : ',2x,6(4x,i4,2x)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -../src/prmat.f90:525:4: - - 525 | 100 format(' # : ',2x,6(4x,i4,2x)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[136/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[138/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fixparam.f90.o -c ../src/fixparam.f90 -../src/fixparam.f90:86:23: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:25: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:30: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[139/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmsd.f90.o -c ../src/rmsd.f90 -../src/rmsd.f90:64:32: - - 64 | character*80 atmp1,atmp2,atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/rmsd.f90:68:17: - - 68 | integer n,idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] -../src/intpack.f90:1005:34: - - 1005 | pure subroutine opad1(l,m,n,ga,v,d) - | 1 -Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] -../src/intpack.f90:38:24: - - 38 | real(wp) :: e(3),d(3),olap3,efact,val - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/intpack.f90:38:36: - - 38 | real(wp) :: e(3),d(3),olap3,efact,val - | 1 -Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[115/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) + 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/dipole.f90:38:65: +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:380:32: - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/dipole.f90:39:27: + 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:259:18: - 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut - | 1 -Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] -../src/dipole.f90:34:22: + 259 | real(wp) rab,rbc,thab,thbc,valijk + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:259:22: - 34 | integer :: i,j,k,l + 259 | real(wp) rab,rbc,thab,thbc,valijk | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:36: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:39: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:31: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:56: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:33: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:42: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:45: +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:260:34: - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:41: + 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:102:41: - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + 102 | real(wp) sinphi,cosphi,onenner,thab,thbc | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:45: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable] -[144/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 -../src/mctc/error.f90:69:29: - - 69 | subroutine xtb_wsigint(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -../src/mctc/error.f90:78:30: - - 78 | subroutine xtb_wsigterm(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -[147/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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) -[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:102:46: - 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: + 102 | real(wp) sinphi,cosphi,onenner,thab,thbc + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:107:51: - 157 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[151/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -2235,100 +1766,157 @@ 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[118/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:24: + 207 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/frag_hess.f90:483:19: - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + 43 | subroutine eigsort4(lab,ew,u) + | 2 +...... + 483 | subroutine eigsort4(lab,u,ew) + | 1 +Warning: INTENT mismatch in argument 'lab' between (1) and (2) +../src/gfnff/frag_hess.f90:415:0: + + 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) + | 2 +...... + 415 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) + | +Warning: Rank mismatch in argument 'neighbours' (2/3) between (1) and (2) +../src/gfnff/frag_hess.f90:342:47: + + 342 | integer :: i,j,ii,jj,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:88:43: + + 88 | integer :: assigned_to_frag(nspin) + | 1 +Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:514:24: + + 514 | pure subroutine com(n,at,xyz,sum3) | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:36: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + 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 variable ‘lin’ declared at (1) [-Wunused-variable] -[153/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/locmode.f90:32:49: + 49 | if (k.gt.2)exit + | ^ +Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] +../src/elem.f90:45:28: - 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) - | 1 -Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:29: + 45 | if(key1(i:i).ne.' ') L=i + | ^ +note: ‘l’ was declared here +[122/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[124/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[126/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[127/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:42: + 185 | 10 E(I-1) = E(I) + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) +../src/drsp.f:214:72: - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:57: + 214 | 50 D(I) = D(I) - H + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) +../src/drsp.f:336:72: - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/locmode.f90:30:41: + 336 | 10 E2(I-1) = E2(I) + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) +../src/drsp.f:368:72: - 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) - | 1 -Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] -../src/locmode.f90:30:32: + 368 | 60 D(I) = D(I) - H + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/drsp.f:611:72: - 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) - | 1 -Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] -../src/locmode.f90:22:30: + 611 | DO 80 K = 1, J + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) +../src/drsp.f:418:31: - 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/locmode.f90:41:17: + 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:40: - 41 | nvar=highest-6 - | ^ -Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] -../src/locmode.f90:29:50: + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:44: - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | ^ -note: ‘highest’ was declared here -[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:27: - 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: + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:60:18: - 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: + 60 | real(wp) esp,eta + | 1 +Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] +../src/drsp.f:350:16: - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/hlex.f90:37:25: + 350 | IF (E2(M) .LE. C) GO TO 40 + | ^ +Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] +../src/drsp.f:347:10: - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/hlex.f90:20:47: + 347 | C = B * B + | ^ +note: ‘c’ was declared here +[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 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] -[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) + | 1 +Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] +../src/expire.f90:30:9: + + 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/expire.f90:23:15: + + 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[130/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[131/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -2994,110 +2582,50 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 -../src/coulomb/ewald.f90:389:36: - - 389 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:321:36: - - 321 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:239:36: - - 239 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[157/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[133/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_foden.f90.o -c ../src/foden.f90 +[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 277 | subroutine writeInfo(self, unit, num) + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] +../src/fragment.f90:75:24: - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | 1 -Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:27: + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[136/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:33: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:25: - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:39: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:30: - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:305:48: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +[138/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[139/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 305 | dgj = -2.0_wp*rhab/ab+(rhab-lnab)*r1*r1 - | ^ -Warning: ‘r1’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/born.f90:141:38: + 33 | end function ifind + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/ifind.f90:22:16: - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | ^ -note: ‘r1’ was declared here -[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[163/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[164/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 22 | integer i,mem + | ^ +note: ‘mem’ was declared here +[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -3108,465 +2636,310 @@ 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight | 1 Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] -[165/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[166/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[167/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/frag_hess.f90:483:19: - - 43 | subroutine eigsort4(lab,ew,u) - | 2 -...... - 483 | subroutine eigsort4(lab,u,ew) - | 1 -Warning: INTENT mismatch in argument 'lab' between (1) and (2) -../src/gfnff/frag_hess.f90:415:0: - - 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) - | 2 -...... - 415 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) - | -Warning: Rank mismatch in argument 'neighbours' (2/3) between (1) and (2) -../src/gfnff/frag_hess.f90:342:47: - - 342 | integer :: i,j,ii,jj,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:88:43: - - 88 | integer :: assigned_to_frag(nspin) - | 1 -Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:514:24: - - 514 | pure subroutine com(n,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[169/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 -../src/solv/kernel.f90:731:31: - - 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp - | 1 -Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:677:30: - - 677 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:678:28: - - 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:677:25: - - 677 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:672:24: - - 672 | integer :: i, j, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:618:30: - - 618 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:618:34: +[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 618 | real(wp) :: aa, r2, gg, arg, bp - | 1 -Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:613:24: + 521 | integer :: i,j,k,sr,so,x,nn + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:512:37: - 613 | integer :: i, j, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:26: + 512 | subroutine cqpath_read_pathfile(fn,nl,nat,nstr,file_xyz,iat,energy) + | 1 +Warning: Unused dummy argument ‘nl’ at (1) [-Wunused-dummy-argument] +../src/cqpath.f90:521:26: - 527 | real(wp) :: gg,expa,aii,egb + 521 | integer :: i,j,k,sr,so,x,nn | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:33: +Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:490:16: - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:525:33: + 490 | real(8) :: b,c,d + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:490:18: - 525 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:22: + 490 | real(8) :: b,c,d + | 1 +Warning: Unused variable ‘c’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:490:20: - 527 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:525:24: + 490 | real(8) :: b,c,d + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:487:19: - 525 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:527:17: + 487 | integer :: i,so,sr + | 1 +Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:344:17: - 527 | real(wp) :: gg,expa,aii,egb + 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:520:19: - - 520 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:520:23: +Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:344:23: - 520 | integer :: i,j,k,nnj + 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:526:52: +Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:350:18: - 526 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:24: + 350 | integer :: i,j,nf + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:14: - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:28: + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:17: - 528 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:528:20: + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:20: - 528 | real(wp) :: r0vdw,r01,r02,ar02 + 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:423:26: - - 423 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:33: - - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:421:33: +Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:23: - 421 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:416:19: + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:26: - 416 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:416:23: + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:345:29: - 416 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:24: + 345 | real(8) x0,x1,x2,y0,y1,y2 + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:128:39: - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:28: + 128 | subroutine cqpath_repos(n,m_repos,x,e,g,x2) + | 1 +Warning: Unused dummy argument ‘g’ at (1) [-Wunused-dummy-argument] +../src/cqpath.f90:45:28: - 424 | real(wp) :: r0vdw,r01,r02,ar02 + 45 | real(8) :: strecke_X_inc, temp_strecke_X | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:424:20: +Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:45:44: - 424 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:311:54: + 45 | real(8) :: strecke_X_inc, temp_strecke_X + | 1 +Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] +../src/cqpath.f90:261:45: - 311 | real(wp) :: dEdbri, dEdbrj, dG(3), ap, bp, dS(3, 3) - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:310:61: + 261 | x_wert = x_wert + x_schritt*e2(i) + | ^ +Warning: ‘x_wert’ may be used uninitialized [-Wmaybe-uninitialized] +../src/cqpath.f90:151:18: - 310 | real(wp) :: vec(3), r2, r1, ab, arg1, arg16, qq, fgb, fgb2, dfgb, dfgb2, egb - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:36: + 151 | real(8) x_wert, x_anfang, x_ende, x_schritt + | ^ +note: ‘x_wert’ was declared here +[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[144/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:208:37: + 18 | subroutine gfn1_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +../src/gfn_prparam.f90:84:38: - 208 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:210:23: + 84 | subroutine gfn2_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +../src/gfn_prparam.f90:142:38: - 210 | real(wp) :: gg, expa - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:208:26: + 142 | subroutine gfn0_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +[147/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 208 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:210:17: + 710 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:636:17: - 210 | real(wp) :: gg, expa + 636 | integer :: iZp, iSh, jSh | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:204:21: - - 204 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:204:26: - - 204 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:209:65: - - 209 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:25: +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:33: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:30: + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:27: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:211:20: + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:637:27: - 211 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:36: + 637 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:100:37: + 171 | integer i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[151/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 100 | real(wp) :: aa, r2, fgb, fgb2, br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:101:40: + 532 | integer :: iat, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:528:34: - 101 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg - | 1 -Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:100:32: + 528 | real(wp) function hnorm(ddCosmo, n, x) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:509:32: - 100 | real(wp) :: aa, r2, fgb, fgb2, br3 + 509 | pure subroutine ldm1x(ddCosmo, n, x, y) | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:96:21: - - 96 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:96:26: +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:466:30: - 96 | integer :: i, j, k, nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:25: + 466 | integer :: iat, ig, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:459:28: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:30: + 459 | subroutine lstarx(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:425:26: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/kernel.f90:103:20: + 425 | integer :: iat, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:418:24: - 103 | real(wp) :: r0vdw, r01, r02, ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[170/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 418 | subroutine lx(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:89:31: - 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & - | -Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] -[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[172/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 89 | integer :: it, nmat, istatus, lenb + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:241:35: - 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] -[173/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 241 | call makeb(n, nmat, ndiis, e, b) + | ^ +Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:75: - 803 | VS=cthe - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/solv/ddcosmo/core.f90:1395:48: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘bmat.dim[0].ubound’ was declared here +../src/solv/ddcosmo/solver.f90:93:75: Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:140:56: - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1395:56: + 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) + | ^ +Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1395:64: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[0].ubound’ was declared here +../src/solv/ddcosmo/solver.f90:140:56: - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm3’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1242:38: + 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) + | ^ +Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 1242 | real(wp) :: b, g1, g2, vvjk, tjk, f, xjk - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:38: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[1].stride’ was declared here +../src/solv/ddcosmo/solver.f90:208:36: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:18: + 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) + | ^ +Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘fac’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:17: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[1].ubound’ was declared here +[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:52: + 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/locmode.f90:32:49: - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘igrid’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:29: + 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) + | 1 +Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:29: - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:59: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘inear’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:167:21: - - 167 | integer :: istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:22: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:66: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘jnear’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:34: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘lnl’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:42: +../src/locmode.f90:29:42: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:66: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘swthr’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:55: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:57: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:48: + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/locmode.f90:30:41: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:52: + 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) + | 1 +Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] +../src/locmode.f90:30:32: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:59: + 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) + | 1 +Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] +../src/locmode.f90:22:30: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘xt’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1133:17: + 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/locmode.f90:41:17: - 1133 | subroutine header(self) + 41 | nvar=highest-6 | ^ -Warning: ‘header’ defined but not used [-Wunused-function] -../src/solv/ddcosmo/core.f90:1462:22: +Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] +../src/locmode.f90:29:50: - 1462 | pure subroutine ddmkxi(self, s, xi) - | ^ -Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | ^ +note: ‘highest’ was declared here +[153/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 121 | subroutine setup_constrain_pot(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[177/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[179/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[181/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 42 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/broyden.f90:62:18: + + 62 | real(wp) tmp(n) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -3597,243 +2970,240 @@ 45 | real(wp) :: cc,r0ax,t13,t14,t16 | 1 Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[183/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/broyden.f90:62:18: +[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 62 | real(wp) tmp(n) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[184/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 21 | integer k, l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lindh.f90:21:15: - 171 | integer i, j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[186/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 21 | integer k, l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:51: - 94 | subroutine cmafrag(nat,at,xyz,r1,r2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/splitparam.f90:67:18: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:46: - 67 | real(wp) :: r,f,rco - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/splitparam.f90:66:20: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:67: - 66 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[187/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:28: - 210 | integer,private :: idum - | 1 -Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] -[188/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[189/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:43: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:14: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:37: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:16: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:59: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:18: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:20: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:40:19: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 40 | integer :: elem,valao - | 1 -Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:16: + 21 | use xtb_mctc_blas + | 2 +...... + 232 | call dgemm('t','n',ibsize,ncol,m,1.0_dp,darray(1,jstrt),ndim,darray(1,istrt),ndim,0.0_dp,smat,ibsize) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/mctc/linalg.f90:306:34: - 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: + 306 | real(dp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/mctc/linalg.f90:271:34: - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + 271 | real(sp),allocatable :: temp(:) | 1 -Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:37: +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +[157/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 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: + 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: - 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: + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 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: + 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:24: - 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: + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:36: - 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: + 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] +[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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] -[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 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: - 710 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:636:17: + 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: - 636 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:33: + 98 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:27: + 60 | end function ncore + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/pqn.f90:37:37: - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:637:27: + 37 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc.f90.o -c ../src/pbc.f90 +[163/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 637 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 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: - 74 | real(wp) :: dum5 - | 1 -Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] -../src/printout.f90:72:15: + 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: - 72 | integer :: i,l,err - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/printout.f90:59:32: + 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: - 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/printout.f90:59:51: + 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: - 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) - | 1 -Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] -../src/printout.f90:38:43: + 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: - 38 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 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: - 21 | use xtb_mctc_blas - | 2 -...... - 232 | call dgemm('t','n',ibsize,ncol,m,1.0_dp,darray(1,jstrt),ndim,darray(1,istrt),ndim,0.0_dp,smat,ibsize) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/mctc/linalg.f90:306:34: + 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: - 306 | real(dp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/mctc/linalg.f90:271:34: + 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: - 271 | real(sp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 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: - 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: + 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: - 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: + 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: - 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:115:28: +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:33: - 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: + 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: - 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -[195/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 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: - 167 | ptr_geometry = size_info + ptr_info - | 1 -Warning: Possible change of value in conversion from INTEGER(8) to INTEGER(4) at (1) [-Wconversion] -../src/wrgbw.f90:82:55: + 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: - 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +[164/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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(:,:) @@ -3894,368 +3264,678 @@ 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[165/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 235 | 200 continue - | 1 -Warning: Label 200 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:225:12: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:17: - 225 | 110 ij=ij+1 - | 1 -Warning: Label 110 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:215:20: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:19: - 215 | 90 jl=jl+l - | 1 -Warning: Label 90 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:202:20: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[166/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 202 | 70 jl=jl+l - | 1 -Warning: Label 70 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:161:17: + 51 | integer :: i, j, ii + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +[167/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 161 | 40 continue - | 1 -Warning: Label 40 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:139:17: + 57 | real(dp), dimension(4,4) :: S, dS + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:40: - 139 | 30 b=b+aqu*aux1**2-aux2**2 - | 1 -Warning: Label 30 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:102:8: + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:44: - 102 | 22 continue - | 1 -Warning: Label 22 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:100:11: + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:48: - 100 | 21 opn=opn+op(i,k)**2 - | 1 -Warning: Label 21 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:85:11: + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] +[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 85 | 20 d(i,i)=a1 - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:83:14: + 1436 | integer u,v,w,uvwt,rstt,uvwth + | 1 +Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] +../src/intpack.f90:1005:34: - 83 | 10 d(j,i)=a0-accr*i+accr*i*j - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:39:18: + 1005 | pure subroutine opad1(l,m,n,ga,v,d) + | 1 +Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] +../src/intpack.f90:38:24: - 39 | integer :: auxi - | 1 -Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 38 | real(wp) :: e(3),d(3),olap3,efact,val + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/intpack.f90:38:36: - 141 | 99 ncons = nconsu - | 1 -Warning: Label 99 at (1) defined but not used [-Wunused-label] -../src/shake_module.f90:168:13: + 38 | real(wp) :: e(3),d(3),olap3,efact,val + | 1 +Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] +[169/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 168 | real(wp) r, dev,dist,denom - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:163:18: + 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: - 163 | real(wp) vel(3) - | 1 -Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:161:20: + 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: - 161 | real(wp) virsh(3),tstep + 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 ‘virsh’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:50:19: +Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:44:36: - 50 | integer :: nbond - | 1 -Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:89:15: + 44 | integer:: blocksize, batch, dest, nproc + | 1 +Warning: Unused variable ‘dest’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:57:46: - 89 | if(at(jmin).eq.1) then - | ^ -Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shake_module.f90:53:30: + 57 | integer, allocatable, save :: indizes(:,:) + | 1 +Warning: Unused variable ‘indizes’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:41:15: - 53 | integer :: iat,jat,i,j,jmin - | ^ -note: ‘jmin’ was declared here -[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 41 | integer:: j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:43:42: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/qpot.f90:200:13: + 43 | integer:: aux_occ,aux_virt, loop_count + | 1 +Warning: Unused variable ‘loop_count’ declared at (1) [-Wunused-variable] +../src/pseudodiag.f90:42:15: - 200 | logical da + 42 | integer:: m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +[170/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[172/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 ‘da’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:27: +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:30: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + 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] +[173/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipole.f90.o -c ../src/dipole.f90 +../src/dipole.f90:94:27: + + 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:18: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/dipole.f90:38:65: - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:26: + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/dipole.f90:39:27: - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:23: + 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut + | 1 +Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] +../src/dipole.f90:34:22: - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:45: + 34 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:36: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:33: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:39: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:31: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:56: + + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:33: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:30: +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:42: - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:136:18: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:45: - 136 | integer i,j,k,l,n - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:26: + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:41: - 28 | character(80) fname,a80 + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:45: + + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable] +[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 ‘a80’ declared at (1) [-Wunused-variable] -../src/qpot.f90:26:33: +Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:41: - 26 | integer i,j,k,nread,at(natoms) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/qpot.f90:29:13: + 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: - 29 | logical ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:22: + 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: - 28 | character(80) fname,a80 - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/qpot.f90:18:29: + 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: - 18 | subroutine qpotini(natoms,iat,xyz) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -../src/qpot.f90:26:22: + 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: - 26 | integer i,j,k,nread,at(natoms) - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/qpot.f90:27:26: + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] +[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 27 | real(wp) xyzf(3,natoms),rij(3) - | 1 -Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:17: + 653 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:653:21: - 57 | integer n,nn,j,nat,k,nfix + 653 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:328:17: + + 328 | integer i,m,mp1 | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:23: +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:328:21: - 57 | integer n,nn,j,nat,k,nfix - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/qpot.f90:88:30: + 328 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:60:36: - 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:60:53: - 897 | pure subroutine cma(nat,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:275:18: + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:385:36: - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:275:33: + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:385:53: - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:264:33: + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:54:72: - 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: + 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 + | ^ +Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/david.f:379:72: - 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: + 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 + | ^ +Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] +[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 276 | real(wp) :: r,sum3(3),one - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:106:21: + 64 | character*80 atmp1,atmp2,atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/rmsd.f90:68:17: - 106 | subroutine bzmat(n,at,xyzin,bmat) - | 1 + 68 | integer n,idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +[177/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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/intmodes.f90:117:23: +../src/hlex.f90:20:45: - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + 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] +[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 variable ‘ia’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:117:29: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/shiftlp.f90:64:11: - 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: + 64 | ex=xsave + | ^ +Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:49: - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + 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 +[179/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline2.f90.o -c ../src/spline2.f90 +[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[181/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_surfac.f.o -c ../src/surfac.f +../src/surfac.f:30:51: + + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 +Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable] +../src/surfac.f:30:62: + + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[183/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_timing.f90.o -c ../src/timing.f90 +[184/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 variable ‘ii’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:37:28: +Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] +[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 37 | integer k,j,kl,l,lend,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:36:16: + 130 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:149:14: - 36 | real(wp) norm + 149 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:162:14: + + 162 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:163:16: + + 163 | 40 KD=KD+NKPB | 1 -Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:175:14: - 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: + 175 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:188:17: - 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: + 188 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:191:22: - 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: + 191 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:221:19: - 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: + 221 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:240:14: - 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: + 240 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:253:14: - 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: + 253 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:254:16: - 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: + 254 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:266:14: - 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: + 266 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:279:17: - 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: + 279 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:282:22: - 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: + 282 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:313:19: - 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: + 313 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:332:14: - 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: + 332 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:345:14: - 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 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:346:16: - 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: + 346 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:358:14: - 161 | subroutine getsphererad(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:167:21: + 358 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:371:17: - 167 | real(wp) :: dum(3),rx,ry,rz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:22: + 371 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:374:22: - 168 | real(wp) :: x,y,z,f,rr,r + 374 | 90 I2=I1+(NKPB-1)*N | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:16: +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:404:19: - 168 | real(wp) :: x,y,z,f,rr,r + 404 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:423:14: + + 423 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:436:14: + + 436 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:437:16: + + 437 | 40 KD=KD+NKPB | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:18: +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:449:14: - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:20: + 449 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:462:17: - 168 | real(wp) :: x,y,z,f,rr,r + 462 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:465:22: + + 465 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:116:4: + + 116 | 100 FORMAT('atoms : ',2X,6(4X,I4,2X)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +../src/prmat.f90:503:4: + + 503 | 100 format(' # : ',2x,6(4x,i4,2x)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +../src/prmat.f90:525:4: + + 525 | 100 format(' # : ',2x,6(4x,i4,2x)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +[186/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrbas.f90.o -c ../src/wrbas.f90 +../src/wrbas.f90:18:56: + + 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] +[187/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[188/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[189/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + | 1 +Warning: Label 200 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:225:12: + + 225 | 110 ij=ij+1 + | 1 +Warning: Label 110 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:215:20: + + 215 | 90 jl=jl+l | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +Warning: Label 90 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:202:20: - 81 | character(len=5) :: adum - | 1 -Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] -[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 202 | 70 jl=jl+l + | 1 +Warning: Label 70 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:161:17: + + 161 | 40 continue + | 1 +Warning: Label 40 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:139:17: + + 139 | 30 b=b+aqu*aux1**2-aux2**2 + | 1 +Warning: Label 30 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:102:8: + + 102 | 22 continue + | 1 +Warning: Label 22 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:100:11: + + 100 | 21 opn=opn+op(i,k)**2 + | 1 +Warning: Label 21 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:85:11: + + 85 | 20 d(i,i)=a1 + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:83:14: + + 83 | 10 d(j,i)=a0-accr*i+accr*i*j + | 1 +Warning: Label 10 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:39:18: + + 39 | integer :: auxi + | 1 +Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] +[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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) @@ -4431,7 +4111,447 @@ 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + | 1 +Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] +../src/printout.f90:72:15: + + 72 | integer :: i,l,err + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/printout.f90:59:32: + + 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/printout.f90:59:51: + + 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) + | 1 +Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] +../src/printout.f90:38:43: + + 38 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/qpot.f90:200:13: + + 200 | logical da + | 1 +Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:27: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:18: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:26: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:23: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:45: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:33: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:30: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:136:18: + + 136 | integer i,j,k,l,n + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:26: + + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] +../src/qpot.f90:26:33: + + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/qpot.f90:29:13: + + 29 | logical ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:22: + + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/qpot.f90:18:29: + + 18 | subroutine qpotini(natoms,iat,xyz) + | 1 +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +../src/qpot.f90:26:22: + + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/qpot.f90:27:26: + + 27 | real(wp) xyzf(3,natoms),rij(3) + | 1 +Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:17: + + 57 | integer n,nn,j,nat,k,nfix + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:23: + + 57 | integer n,nn,j,nat,k,nfix + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/qpot.f90:88:30: + + 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) + | 1 +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 +../src/solv/lebedev.f90:431:18: + + 431 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:410:18: + + 410 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:390:18: + + 390 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:373:18: + + 373 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:358:18: + + 358 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:16: + + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:18: + + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:16: + + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:18: + + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:16: + + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:18: + + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +[195/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:688:23: + + 688 | integer :: iat,info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:61: + + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:52: + + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:27: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:226:32: + + 226 | integer, allocatable :: id(:) + | 1 +Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:32: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:22: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:227:54: + + 227 | character(len=symbolLength), allocatable :: sTmp(:) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:646:0: + + 646 | pure function molecular_mass(self) result(molmass) + | +Warning: ‘molecular_mass’ defined but not used [-Wunused-function] +../src/type/molecule.f90:566:63: + + 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/molecule.f90:571:37: + + 571 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/readin.f90:348:26: + + 348 | real(wp) :: floats(3),f + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/readin.f90:350:18: + + 350 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/readin.f90:350:31: + + 350 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] +../src/readin.f90:292:21: + + 292 | integer :: i,j,k,l,err + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + | 1 +Warning: Label 99 at (1) defined but not used [-Wunused-label] +../src/shake_module.f90:168:13: + + 168 | real(wp) r, dev,dist,denom + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:163:18: + + 163 | real(wp) vel(3) + | 1 +Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:161:20: + + 161 | real(wp) virsh(3),tstep + | 1 +Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:50:19: + + 50 | integer :: nbond + | 1 +Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:89:15: + + 89 | if(at(jmin).eq.1) then + | ^ +Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shake_module.f90:53:30: + + 53 | integer :: iat,jat,i,j,jmin + | ^ +note: ‘jmin’ was declared here +[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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/) @@ -4832,169 +4952,23 @@ 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 337 | subroutine readlog(fname,nat,at,xyz,nstruc) - | 1 + 94 | subroutine cmafrag(nat,at,xyz,r1,r2) + | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/readin.f90:348:26: +../src/splitparam.f90:67:18: - 348 | real(wp) :: floats(3),f - | 1 + 67 | real(wp) :: r,f,rco + | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:18: +../src/splitparam.f90:66:20: - 350 | integer :: j,k,cs,cf,ncheck - | 1 + 66 | integer :: i,j,k + | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:31: - - 350 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] -../src/readin.f90:292:21: - - 292 | integer :: i,j,k,l,err - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[208/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[210/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:528:34: - - 528 | real(wp) function hnorm(ddCosmo, n, x) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:509:32: - - 509 | pure subroutine ldm1x(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:466:30: - - 466 | integer :: iat, ig, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:459:28: - - 459 | subroutine lstarx(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:425:26: - - 425 | integer :: iat, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:418:24: - - 418 | subroutine lx(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:89:31: - - 89 | integer :: it, nmat, istatus, lenb - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:241:35: - - 241 | call makeb(n, nmat, ndiis, e, b) - | ^ -Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:75: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘bmat.dim[0].ubound’ was declared here -../src/solv/ddcosmo/solver.f90:93:75: Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:140:56: - - 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) - | ^ -Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[0].ubound’ was declared here -../src/solv/ddcosmo/solver.f90:140:56: - - 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) - | ^ -Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[1].stride’ was declared here -../src/solv/ddcosmo/solver.f90:208:36: - - 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) - | ^ -Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[1].ubound’ was declared here -[211/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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) @@ -5110,167 +5084,7 @@ 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david.f.o -c ../src/david.f -../src/david.f:653:17: - - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:653:21: - - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:328:17: - - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:328:21: - - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:60:36: - - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:60:53: - - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:385:36: - - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:385:53: - - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:54:72: - - 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/david.f:379:72: - - 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:688:23: - - 688 | integer :: iat,info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:61: - - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:52: - - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:27: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:226:32: - - 226 | integer, allocatable :: id(:) - | 1 -Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:32: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:22: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:227:54: - - 227 | character(len=symbolLength), allocatable :: sTmp(:) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:646:0: - - 646 | pure function molecular_mass(self) result(molmass) - | -Warning: ‘molecular_mass’ defined but not used [-Wunused-function] -../src/type/molecule.f90:566:63: - - 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/molecule.f90:571:37: - - 571 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -5291,37 +5105,23 @@ 45 | integer :: error, ndim, ii, jj, jbatch, iline | ^ note: ‘error’ declared here -[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 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] -[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 50 | integer :: error, ndim, ii, jj, jbatch, iline + | 1 +Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] +../src/io/reader/orca.f90:38:47: - 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] -[221/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[222/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[208/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[210/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[211/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -5702,66 +5502,7 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[226/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 -../src/io/reader/orca.f90:50:41: - - 50 | integer :: error, ndim, ii, jj, jbatch, iline - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/orca.f90:38:47: - - 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -5812,144 +5553,326 @@ 152 | real(wp), allocatable :: h(:, :) | ^ note: ‘h’ declared here -[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader.f90.o -c ../src/io/reader.f90 -[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[232/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer.f90.o -c ../src/io/writer.f90 ../src/io/writer.f90:36:66: 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) | 1 Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] -[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 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/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 1136 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:17: - 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: + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:26: - 117 | integer :: thisiter, lastiter, mem - | 1 -Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/lbfgs.f90:67:40: + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:45: - 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 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: - 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: + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:48: - 361 | real(wp) :: dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:17: + 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: - 359 | integer :: m,i,j,k + 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/type/anc.f90:359:19: +../src/solv/gbsa.f90:1091:17: - 359 | integer :: m,i,j,k - | 1 + 1091 | integer :: i,j,k,nnj + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:21: +../src/solv/gbsa.f90:1091:19: - 359 | integer :: m,i,j,k - | 1 + 1091 | integer :: i,j,k,nnj + | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:15: +../src/solv/gbsa.f90:1092:16: - 359 | integer :: m,i,j,k - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:225:30: + 1092 | integer :: kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:23: - 225 | subroutine generate_anc_packed(self,xyz,hess,pr) - | ^ -Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:52: - 431 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:410:18: + 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: - 410 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:390:18: + 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: - 390 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:373:18: + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:24: - 373 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:358:18: + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:28: - 358 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:16: + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:20: - 344 | real(wp) :: a,b,v + 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 ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:18: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:22: - 344 | real(wp) :: a,b,v + 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 ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:16: +Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:36: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:18: + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:32: - 332 | real(wp) :: a,b,v + 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 ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:16: +Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:932:49: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:18: + 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: - 322 | real(wp) :: a,b,v + 948 | real(wp) rcutn2, lrcut2, srcut2 | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:851:18: - 186 | real(wp) :: alpha, zeff, kExp, cutoff2 - | 1 -Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 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] +[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_param.f90.o -c ../src/docking/param.f90 ../src/docking/param.f90:1016:41: 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 @@ -6110,14 +6033,306 @@ 1233 | end module xtb_docking_param | ^ note: ‘__var_7_mmb’ declared here -[244/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[221/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[222/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 137 | integer :: iat, neigh - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 369 | 80 evec(j,1)=-evec(j,1) + | 1 +Warning: Label 80 at (1) defined but not used [-Wunused-label] +../src/axis_trafo.f90:305:34: + + 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:206:30: + + 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:115:28: + + 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:21:27: + + 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 +../src/solv/cosmo.f90:835:41: + + 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:810:18: + + 810 | real(wp) rcutn2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:719:29: + + 719 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:719:33: + + 719 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:719:37: + + 719 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:722:69: + + 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) + | 1 +Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:720:18: + + 720 | real(wp) :: fep + | 1 +Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:722:59: + + 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) + | 1 +Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:44: + + 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:48: + + 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:52: + + 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:650:36: + + 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:40: + + 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:646:26: + + 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:647:26: + + 647 | real(wp) :: tol, r_norm + | 1 +Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:650:47: + + 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:650:59: + + 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:549:44: + + 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:549:48: + + 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:549:52: + + 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:549:40: + + 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:550:26: + + 550 | real(wp) :: tol, r_norm + | 1 +Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:553:59: + + 553 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:401:27: + + 401 | real(wp) :: xx(1), esolv, keps + | 1 +Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:374:37: + + 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:374:52: + + 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:401:20: + + 401 | real(wp) :: xx(1), esolv, keps + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:374:42: + + 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:347:30: + + 347 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:347:35: + + 347 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:347:40: + + 347 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:289:39: + + 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:289:64: + + 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:247:27: + + 247 | subroutine update(self, env, num, xyz) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:247:32: + + 247 | subroutine update(self, env, num, xyz) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[226/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:86: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘conv_crit’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:58: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘energy_gas’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:86:46: + + 86 | type(error_type), allocatable :: error + | 1 +Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] +../src/solv/cpx.F90:77:76: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘max_cycle’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:64: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘probe’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:35: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:47: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:66: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘t’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:99: + + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Dummy argument ‘total_energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/solv/cpx.F90:62:46: + + 62 | type(error_type), allocatable :: error + | 1 +Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] +../src/solv/cpx.F90:55:31: + + 55 | subroutine setup_cpcmx(self, env, solvent) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:55:45: + + 55 | subroutine setup_cpcmx(self, env, solvent) + | 1 +Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] +[227/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[232/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coffee.f90.o -c ../src/coffee.f90 +[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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) @@ -6188,7 +6403,20 @@ 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[234/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -6324,16 +6552,89 @@ 884 | elemental function pair_scale(iat, jat) result(scale) | Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 177 | logical :: exitRun + 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 ‘exitrun’ declared at (1) [-Wunused-variable] -[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +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 +[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -6961,2670 +7262,885 @@ Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:48: - 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:458:51: - - 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:460:30: - - 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 - | 1 -Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:459:52: - - 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:460:57: - - 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:476:21: - - 476 | real(wp) vec(3),vec2(3) - | 1 -Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:476:29: - - 476 | real(wp) vec(3),vec2(3) - | 1 -Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:480:31: - - 480 | real(wp) dc6iji,dc6ijj,x1 - | 1 -Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:42: - - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:36: - - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:45: - - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:39: - - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:48: - - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:598:39: - - 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:979:56: - - 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:35: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:39: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:877:68: - - 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) - | 1 -Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:892:21: - - 892 | integer :: i, j, iat, counter - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:877:63: - - 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) - | 1 -Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:894:23: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:47: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:895:35: - - 895 | real(wp) :: R06, R08, dc6, t6, t8 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:895:39: - - 895 | real(wp) :: R06, R08, dc6, t6, t8 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:58: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:732:26: - - 732 | integer :: i, j, ati, atj - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:732:31: - - 732 | integer :: i, j, ati, atj - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:48: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘jij12’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:55: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘jij21’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:65: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:59: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:731:56: - - 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac - | 1 -Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:731:65: - - 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:730:63: - - 730 | real(wp) :: coup1, coup2, u0, u12, u21, ex, ex1, ex2, tmp, scal, expo - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:687:25: - - 687 | real(wp) :: apb, fn, s, e1, e2, c1, c2 - | 1 -Warning: Unused variable ‘fn’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:611:21: - - 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 - | 1 -Warning: Unused variable ‘apb’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:611:25: - - 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:611:67: - - 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:612:21: - - 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd - | 1 -Warning: Unused variable ‘vv1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:612:26: - - 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd - | 1 -Warning: Unused variable ‘vv2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:428:59: - - 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& - | 1 -Warning: Unused dummy argument ‘alpab’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:449:22: - - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:449:28: - - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:449:34: - - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr3’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:446:21: - - 446 | integer :: i, j, k, i1, i2, ij - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:446:24: - - 446 | integer :: i, j, k, i1, i2, ij - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:427:31: - - 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& - | 1 -Warning: Unused dummy argument ‘nl1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:427:36: - - 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& - | 1 -Warning: Unused dummy argument ‘nl2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:447:38: - - 447 | real(wp) :: rab, rabd, r2, onedr, dum, dum2, oner - | 1 -Warning: Unused variable ‘onedr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:428:63: - - 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& - | 1 -Warning: Unused dummy argument ‘r0’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:385:21: - - 385 | logical :: echo - | 1 -Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:36: - - 387 | integer :: i, k, ii, j, jj, i0 - | 1 -Warning: Unused variable ‘i0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:28: - - 387 | integer :: i, k, ii, j, jj, i0 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:32: - - 387 | integer :: i, k, ii, j, jj, i0 - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:21: - - 387 | integer :: i, k, ii, j, jj, i0 - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:386:19: - - 386 | logical :: lp - | 1 -Warning: Unused variable ‘lp’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:20: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:35:44: - - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& - | 1 -Warning: Unused dummy argument ‘alp1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:35:50: - - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& - | 1 -Warning: Unused dummy argument ‘alp2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:75:26: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:35: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:24: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:78:27: - - 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:29: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:28: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:78:42: - - 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees - | 1 -Warning: Unused variable ‘cl2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:35:33: - - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& - | 1 -Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:35:38: - - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& - | 1 -Warning: Unused dummy argument ‘cn2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:75:68: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘dhrrho’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:74: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘dzpve’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:51: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:46: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘er2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:30: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:79: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘freq’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:51: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:73:62: - - 73 | real(wp) :: ed,es,ep,esl,ei,eabc,ect,ep2,esph,eadd,gborn,gsolv,dgrrho - | 1 -Warning: Unused variable ‘gborn’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:78:53: - - 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees - | 1 -Warning: Unused variable ‘h’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:45: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:93:32: - - 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter - | 1 -Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:95:33: - - 95 | logical :: linear, ATM, ijh, ijx - | 1 -Warning: Unused variable ‘ijh’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:95:38: - - 95 | logical :: linear, ATM, ijh, ijx - | 1 -Warning: Unused variable ‘ijx’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:93:36: - - 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter - | 1 -Warning: Unused variable ‘j2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:95:23: - - 95 | logical :: linear, ATM, ijh, ijx - | 1 -Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:93:50: - - 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter - | 1 -Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:80:70: - - 80 | real(wp) :: r2ab(n2, n1), r0tmp(n2, n1), r0tmp2(n2, n1), r, oner, sab(n2, n1) - | 1 -Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:96:32: - - 96 | character(len=4) :: pgroup - | 1 -Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:48: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘qt1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:53: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘qt2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:20: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:21: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘r06’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:23: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:77:68: - - 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 - | 1 -Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:77:74: - - 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 - | 1 -Warning: Unused variable ‘sum2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:68: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:58: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘symnum’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:39: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:43: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:77:56: - - 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:59: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:58: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:39: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:62: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:890:46: - - 890 | real(wp),allocatable :: rab_solu_solv(:) - | ^ -Warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_energy.f90:157:63: - - 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang - | ^ -Warning: ‘rab_solu_solv.offset’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_energy.f90:83:48: - - 83 | real(wp),allocatable :: rab_solu_solv(:,:) - | ^ -note: ‘rab_solu_solv.offset’ was declared here -../src/iff/iff_energy.f90:157:63: - - 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang - | ^ -Warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_energy.f90:83:48: - - 83 | real(wp),allocatable :: rab_solu_solv(:,:) - | ^ -note: ‘rab_solu_solv.dim[0].ubound’ was declared here -../src/iff/iff_energy.f90:341:40: - - 341 | & + (directedset%val(1)/2)) - | ^ -Warning: ‘rab_solu_solv.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_energy.f90:83:48: - - 83 | real(wp),allocatable :: rab_solu_solv(:,:) - | ^ -note: ‘rab_solu_solv.dim[1].ubound’ was declared here -[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 -../src/gfnff/gdisp0.f90:1072:60: - - 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1050:42: - - 1050 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:1020:27: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:32: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:63: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:54: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:58: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:47: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:17: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:24: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:40: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:34: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:17: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:36: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:41: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:22: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:25: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:37: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:21: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:33: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:50: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:41: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:45: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:805:36: - - 805 | & (dispm, mol, neighs, neighs3, neighlist, par, weighting_factor, & - | 1 -Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:714:29: - - 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘fraglist’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:714:48: - - 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:118:36: - - 118 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:58:36: - - 58 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:43:28: - - 43 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) - | ^ -Warning: ‘weight_references’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:162:24: - - 162 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) - | ^ -Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:407:29: - - 407 | subroutine disp_gradient_latp & - | ^ -Warning: ‘disp_gradient_latp’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:804:33: - - 804 | subroutine d3_full_gradient_neigh & - | ^ -Warning: ‘d3_full_gradient_neigh’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:865:28: - - 865 | subroutine d3_gradient_neigh & - | ^ -Warning: ‘d3_gradient_neigh’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:1213:43: - - 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) - | ^ -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 -../src/main/geometry.f90:131:16: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:18: - - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:19: - - 133 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:24: - - 133 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:18: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:22: - - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:20: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:22: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:24: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:149:25: - - 149 | real(wp) :: moments(3) - | 1 -Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:18: - - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:23: - - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:462:29: - - 462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/main/geometry.f90:290:18: - - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:290:23: - - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:419:27: - - 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 -../src/gfnff/gfnff_param.f90:356:31: - - 356 | subroutine gfnff_set_param(n, gen, param) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1567:18: - - 1567 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1568:19: - - 1568 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1570:19: - - 1570 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:40: - - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1535:19: - - 1535 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1538:16: - - 1538 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:46: - - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1538:18: - - 1538 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1536:19: - - 1536 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1537:24: - - 1537 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1537:30: - - 1537 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:50: - - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1426:20: - - 1426 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1408:51: - - 1408 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1361:38: - - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1377:19: - - 1377 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1381:16: - - 1381 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1361:44: - - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1381:18: - - 1381 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1378:19: - - 1378 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1379:20: - - 1379 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1361:48: - - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1314:41: - - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1330:19: - - 1330 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1334:16: - - 1334 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1314:47: - - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1334:18: - - 1334 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1331:19: - - 1331 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1332:20: - - 1332 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1314:51: - - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1243:19: - - 1243 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1245:34: - - 1245 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1229:48: - - 1229 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1151:39: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1164:19: - - 1164 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1151:45: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1165:19: - - 1165 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1151:49: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:963:29: - - 963 | real(wp) :: ddum,darray(3),min_z,max_z - | 1 -Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:949:44: - - 949 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:964:19: - - 964 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:860:19: - - 860 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:408:20: - - 408 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:293:19: - - 293 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:288:16: - - 288 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:291:20: - - 291 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:272:47: - - 272 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:125:19: - - 125 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:120:15: - - 120 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:122:16: - - 122 | integer :: ic - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:123:16: - - 123 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:116:38: - - 116 | character(len=:),allocatable :: key - | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:118:42: - - 118 | character(len=:),allocatable :: newname - | 1 -Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:117:38: - - 117 | character(len=:),allocatable :: val - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 -../src/solv/cosmo.f90:835:41: - - 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:810:18: - - 810 | real(wp) rcutn2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:719:29: - - 719 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:719:33: - - 719 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:719:37: - - 719 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:722:69: - - 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) - | 1 -Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:720:18: - - 720 | real(wp) :: fep - | 1 -Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:722:59: - - 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) - | 1 -Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:44: - - 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:48: - - 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:52: - - 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:650:36: - - 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:40: - - 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:646:26: - - 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:647:26: - - 647 | real(wp) :: tol, r_norm - | 1 -Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:650:47: - - 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:650:59: - - 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:549:44: - - 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:549:48: - - 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr + 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:549:52: - - 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:549:40: +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:458:51: - 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:550:26: + 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:460:30: - 550 | real(wp) :: tol, r_norm - | 1 -Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:553:59: + 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 + | 1 +Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:459:52: - 553 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:401:27: + 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:460:57: - 401 | real(wp) :: xx(1), esolv, keps - | 1 -Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:374:37: + 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:476:21: - 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:374:52: + 476 | real(wp) vec(3),vec2(3) + | 1 +Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:476:29: - 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:401:20: + 476 | real(wp) vec(3),vec2(3) + | 1 +Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:480:31: - 401 | real(wp) :: xx(1), esolv, keps - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:374:42: + 480 | real(wp) dc6iji,dc6ijj,x1 + | 1 +Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:42: - 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:347:30: +Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:36: - 347 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:347:35: + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:45: - 347 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:347:40: + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:39: - 347 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:289:39: + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:48: - 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:598:39: + + 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:289:64: +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:247:27: + 32 | integer :: ii,jj,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[244/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 247 | subroutine update(self, env, num, xyz) + 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1050:42: + + 1050 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gdisp0.f90:1020:27: + + 1020 | integer :: iat, jat, ati, atj, ij, img | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:247:32: +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:32: - 247 | subroutine update(self, env, num, xyz) + 1020 | integer :: iat, jat, ati, atj, ij, img | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:63: - 115 | subroutine print_cpcmx(self,verbose) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:86: + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:54: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘conv_crit’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:58: + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:58: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 -Warning: Unused dummy argument ‘energy_gas’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:86:46: - - 86 | type(error_type), allocatable :: error - | 1 -Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] -../src/solv/cpx.F90:77:76: - - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘max_cycle’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:64: +Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1023:47: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘probe’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:35: + 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1023:17: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:47: + 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1023:24: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:66: + 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1023:40: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘t’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:99: + 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1023:34: - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Dummy argument ‘total_energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/solv/cpx.F90:62:46: + 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:17: - 62 | type(error_type), allocatable :: error - | 1 -Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] -../src/solv/cpx.F90:55:31: + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:36: - 55 | subroutine setup_cpcmx(self, env, solvent) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:55:45: + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:41: - 55 | subroutine setup_cpcmx(self, env, solvent) - | 1 -Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:22: - 2636 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2634:18: + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:25: - 2634 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2635:19: + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:37: - 2635 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2637:19: + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:21: - 2637 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2617:24: + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:33: - 2617 | subroutine set_split(env,key,val) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2617:28: + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:50: - 2617 | subroutine set_split(env,key,val) - | 1 -Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2617:32: + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:41: - 2617 | subroutine set_split(env,key,val) - | 1 -Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2606:24: + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:45: - 2606 | subroutine set_natom(env,arg) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2611:18: + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:805:36: - 2611 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2542:18: + 805 | & (dispm, mol, neighs, neighs3, neighlist, par, weighting_factor, & + | 1 +Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gdisp0.f90:714:29: - 2542 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2545:19: + 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘fraglist’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gdisp0.f90:714:48: - 2545 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2518:19: + 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gdisp0.f90:118:36: - 2518 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2516:18: + 118 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:58:36: - 2516 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2517:19: + 58 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:43:28: - 2517 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2519:19: + 43 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) + | ^ +Warning: ‘weight_references’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:162:24: - 2519 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2456:18: + 162 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) + | ^ +Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:407:29: - 2456 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2468:23: + 407 | subroutine disp_gradient_latp & + | ^ +Warning: ‘disp_gradient_latp’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:804:33: - 2468 | logical,save :: set8 = .true. - | 1 -Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2408:62: + 804 | subroutine d3_full_gradient_neigh & + | ^ +Warning: ‘d3_full_gradient_neigh’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:865:28: - 2408 | character(len=p_str_length),dimension(p_arg_length) :: argv - | 1 -Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2401:18: + 865 | subroutine d3_gradient_neigh & + | ^ +Warning: ‘d3_gradient_neigh’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:1213:43: - 2401 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2406:16: + 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) + | ^ +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 2406 | integer :: i + 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2407:19: - - 2407 | integer :: narg - | 1 -Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2360:18: - - 2360 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2361:19: - - 2361 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2338:18: +../src/main/geometry.f90:132:18: - 2338 | integer :: err + 132 | integer :: iat,jat | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2339:19: - - 2339 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2341:19: +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:19: - 2341 | logical :: ldum + 133 | integer :: imax,imin | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2289:19: +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:24: - 2289 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2287:18: + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:18: - 2287 | integer :: err + 131 | integer :: i,j,k,l,m | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2288:19: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:22: - 2288 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2290:19: + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:20: - 2290 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2260:18: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:22: - 2260 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2263:19: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:24: - 2263 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2224:18: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:149:25: - 2224 | integer :: err + 149 | real(wp) :: moments(3) + | 1 +Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:18: + + 323 | integer :: imax,imin | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2225:19: +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:23: - 2225 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2227:19: + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:462:29: - 2227 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2191:18: + 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: - 2191 | integer :: err + 290 | integer :: imax,imin | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2192:19: - - 2192 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2194:19: - - 2194 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2197:23: +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:290:23: - 2197 | logical,save :: set3 = .true. + 290 | integer :: imax,imin | 1 -Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2147:18: +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:419:27: - 2147 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2150:19: + 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 2150 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2063:18: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:16: - 2063 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2029:18: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:28: - 2029 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2032:19: + 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: - 2032 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2001:18: + 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: - 2001 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2002:19: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:34: - 2002 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2004:19: + 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: - 2004 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1948:18: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:20: - 1948 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1845:18: + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:24: - 1845 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1790:18: + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:28: - 1790 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1793:19: + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] +[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 1793 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1607:18: + 177 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 1607 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1559:18: + 195 | subroutine set_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:39: - 1559 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1562:19: + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:43: - 1562 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1457:18: + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:91:46: - 1457 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1388:19: + 91 | subroutine load_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:21:37: - 1388 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1386:18: + 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:36:18: - 1386 | integer :: err + 36 | integer :: i,j,k,iref,iat | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1245:19: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:36:20: - 1245 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1243:18: + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:141:46: - 1243 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1244:19: + 141 | open(unit, file=metavar%fname, iostat=stat) + | ^ +Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] +../src/metadynamic.f90:126:40: - 1244 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1221:18: + 126 | integer :: ii, nn, mm, cc, stat, unit + | ^ +note: ‘unit’ declared here +[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 1221 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1202:18: + 897 | pure subroutine cma(nat,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:275:18: - 1202 | integer :: err + 275 | integer :: i,j,k,m,nm,ntot,mm | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1157:18: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:275:33: - 1157 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:737:19: + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:264:33: - 737 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/set_module.f90:730:15: + 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: - 730 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:732:16: + 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: - 732 | integer :: ic + 276 | real(wp) :: r,sum3(3),one | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/set_module.f90:733:16: +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:106:21: - 733 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/set_module.f90:727:38: + 106 | subroutine bzmat(n,at,xyzin,bmat) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:117:23: - 727 | character(len=:),allocatable :: key - | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/set_module.f90:728:38: + 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: - 728 | character(len=:),allocatable :: val - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/set_module.f90:690:19: + 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: - 690 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/set_module.f90:572:15: + 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: - 572 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:462:15: + 37 | integer k,j,kl,l,lend,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:36:16: - 462 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:437:15: + 36 | real(wp) norm + | 1 +Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] +[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 437 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 356 | subroutine gfnff_set_param(n, gen, param) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 286 | logical :: exist - | 1 + 187 | logical :: exist + | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:281:40: +[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 281 | character(len=:),allocatable :: wfile - | 1 -Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:41:18: + 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: - 41 | integer :: j,k,ich,cs,cf,ncheck - | 1 + 243 | integer i,j,k + | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[268/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 -../src/coulomb/gaussian.f90:145:21: - - 145 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:329:21: +../src/pocketscan.f90:234:30: - 329 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:330:22: + 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/pocketscan.f90:32:20: - 330 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:332:22: + 32 | character*2 dummy + | 1 +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:28:22: - 332 | logical :: ldum + 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:242:19: - - 242 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:245:23: - - 245 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:230:55: - - 230 | subroutine set_directed(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/docking/set_module.f90:218:18: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 218 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:171:21: + 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: - 171 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:174:22: + 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: - 174 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 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: - 198 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 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: - 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH - | 1 -Warning: Unused variable ‘coth’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:504:51: + 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: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | 1 -Warning: Unused variable ‘zi2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:504:56: + 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: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | 1 -Warning: Unused variable ‘zj2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:504:61: + 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: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | 1 -Warning: Unused variable ‘zl2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:77:53: + 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: - 77 | subroutine setlmo(mol, n, nl, at, xyz, alp0, q, cn, c, lmo) - | 1 -Warning: Unused dummy argument ‘cn’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_lmo.f90:89:71: + 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: - 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 - | 1 -Warning: Unused variable ‘cnfac’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:20: + 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: - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 - | 1 -Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:48: + 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: - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 - | 1 -Warning: Unused variable ‘dex’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:88:36: + 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: - 88 | integer :: i, j, ii, ia1, imin, ind(n), ltmp(10*n), nlp, npi, nsig, ia2, ia3 - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:89:56: + 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: - 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 - | 1 -Warning: Unused variable ‘lpcharge’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:29: + 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: - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 - | 1 -Warning: Unused variable ‘p6pi’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:35: + 161 | subroutine getsphererad(n,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:167:21: - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 - | 1 -Warning: Unused variable ‘p6sig’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:31:20: + 167 | real(wp) :: dum(3),rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:22: - 31 | subroutine trflmo(mol, n, nl, c, cl) - | ^ -Warning: ‘trflmo’ defined but not used [-Wunused-function] -../src/iff/iff_lmo.f90:527:34: + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:16: - 527 | IF (YXDIST .LE. 1.0D-9 .AND. DDD .GT. 0.0) then - | ^ -Warning: ‘yxdist’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:506:41: + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:18: - 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH - | ^ -note: ‘yxdist’ was declared here -../src/iff/iff_lmo.f90:549:33: + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:20: - 549 | YL3 = YL2*COSTH - ZL1*SINTH - | ^ -Warning: ‘costh’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:506:48: + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH - | ^ -note: ‘costh’ was declared here -../src/iff/iff_lmo.f90:548:33: + 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: - 548 | YI3 = YI2*COSTH - ZI1*SINTH - | ^ -Warning: ‘yi2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:36: + 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: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘yi2’ was declared here -../src/iff/iff_lmo.f90:549:33: + 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: - 549 | YL3 = YL2*COSTH - ZL1*SINTH - | ^ -Warning: ‘yl2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:46: + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:495:47: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘yl2’ was declared here -../src/iff/iff_lmo.f90:567:33: + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:500:52: - 567 | IF (ABS(B1) .LT. ZERO .AND. ABS(B2) .LT. ZERO) then - | ^ -Warning: ‘xi2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:21: + 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:820:15: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘xi2’ was declared here -../src/iff/iff_lmo.f90:563:33: + 820 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/constr.f90:820:19: - 563 | IF (ABS(A1) .LT. ZERO .AND. ABS(A2) .LT. ZERO) then - | ^ -Warning: ‘xl2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:31: + 820 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:821:31: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘xl2’ was declared here -[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 -[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 821 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:26: - 187 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:29: - 2215 | 777 Do kAtom = 1, nAtoms - | 1 -Warning: Label 777 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2650:3: + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:23: - 2650 | 444 Continue - | 1 -Warning: Label 444 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2502:3: + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] +../src/constr.f90:575:42: - 2502 | 20 Continue - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2279:3: + 575 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:575:47: - 2279 | 10 Continue - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2282:2: + 575 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:580:52: - 2282 | 5 Continue - | 1 -Warning: Label 5 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:1817:17: + 580 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:1000:27: - 1817 | real(wp) :: es,expterm,erfterm - | 1 -Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1790:45: + 1000 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1000:32: - 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES - | 1 -Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1818:19: + 1000 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1032:27: - 1818 | real(wp) :: htmp,rxr(3,3) - | 1 -Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1812:22: + 1032 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1032:32: - 1812 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1816:21: + 1032 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1198:80: - 1816 | real(wp) :: lambda - | 1 -Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:21: + 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: - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:24: + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2ij’ was declared here +../src/constr.f90:1198:80: - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1832:34: + 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: - 1832 | real(wp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1815:27: + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2ik’ was declared here +../src/constr.f90:1198:80: - 1815 | real(wp) :: arg,arg2,tmp,dtmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1589:21: + 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: - 1589 | real(wp) :: rij(3),rij1,brij(3,2) - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1590:21: + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2jk’ was declared here +[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) + 145 | logical :: exitRun | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1591:21: +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) + 198 | logical :: exitRun | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1325:19: - - 1325 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1194:19: +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1193:35: + 311 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:311:25: - 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:979:20: + 311 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:311:31: - 979 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:593:19: + 311 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:42: - 593 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:19: + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:14: - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:24: + 246 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:24: - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + 246 | & energy, gradient, sigma, hlgap, results) | 1 -Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:29: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:34: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:469:30: - - 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij - | 1 -Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:470:30: - - 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk - | 1 -Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:471:30: - - 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl - | 1 -Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:473:19: - - 473 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:472:35: +Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:38: - 472 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:264:20: + 246 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:37: - 264 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:3155:38: + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:54: - 3155 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) - | 1 -Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] -../src/model_hessian.f90:2133:21: + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:63: - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & - | 1 -Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2133:27: + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:27: - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2134:24: +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:31: - 2134 | & vdw(3,3), dr(3) - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:18: + 246 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:203:47: - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:24: + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) + | 1 +Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:203:52: - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:494:19: + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:203:41: - 494 | if (ij.le.kl) cycle torsion_lAt - | ^ -Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] -../src/model_hessian.f90:464:34: + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:108:52: - 464 | integer :: i,j,k,l,ic,jc,ij,kl - | ^ -note: ‘kl’ was declared here -[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 108 | subroutine newTBLiteCalculator(env, mol, calc, input) + | 1 +Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:108:39: - 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: + 108 | subroutine newTBLiteCalculator(env, mol, calc, input) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:46: + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘dipro’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:45: - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:24: + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘fragment’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:35: - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/single.f90:48:24: + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:30: - 48 | type(tb_pcem) :: pcem - | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] +[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -9900,7 +8416,1096 @@ 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:17: + + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:27: + + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:41: + + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:40: + + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:57: + + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:66: + + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:30: + + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:34: + + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:108:57: + + 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:122:22: + + 122 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:123:24: + + 123 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:120:47: + + 120 | character(len=:), allocatable :: filename + | 1 +Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:121:20: + + 121 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:108:41: + + 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] +[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:979:56: + + 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:35: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:39: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:877:68: + + 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) + | 1 +Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:892:21: + + 892 | integer :: i, j, iat, counter + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:877:63: + + 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) + | 1 +Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:894:23: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:47: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:895:35: + + 895 | real(wp) :: R06, R08, dc6, t6, t8 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:895:39: + + 895 | real(wp) :: R06, R08, dc6, t6, t8 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:58: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:732:26: + + 732 | integer :: i, j, ati, atj + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:732:31: + + 732 | integer :: i, j, ati, atj + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:48: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘jij12’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:55: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘jij21’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:65: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:59: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:731:56: + + 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac + | 1 +Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:731:65: + + 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:730:63: + + 730 | real(wp) :: coup1, coup2, u0, u12, u21, ex, ex1, ex2, tmp, scal, expo + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:687:25: + + 687 | real(wp) :: apb, fn, s, e1, e2, c1, c2 + | 1 +Warning: Unused variable ‘fn’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:611:21: + + 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 + | 1 +Warning: Unused variable ‘apb’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:611:25: + + 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:611:67: + + 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:612:21: + + 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd + | 1 +Warning: Unused variable ‘vv1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:612:26: + + 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd + | 1 +Warning: Unused variable ‘vv2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:428:59: + + 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& + | 1 +Warning: Unused dummy argument ‘alpab’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:449:22: + + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:449:28: + + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:449:34: + + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr3’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:446:21: + + 446 | integer :: i, j, k, i1, i2, ij + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:446:24: + + 446 | integer :: i, j, k, i1, i2, ij + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:427:31: + + 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& + | 1 +Warning: Unused dummy argument ‘nl1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:427:36: + + 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& + | 1 +Warning: Unused dummy argument ‘nl2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:447:38: + + 447 | real(wp) :: rab, rabd, r2, onedr, dum, dum2, oner + | 1 +Warning: Unused variable ‘onedr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:428:63: + + 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& + | 1 +Warning: Unused dummy argument ‘r0’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:385:21: + + 385 | logical :: echo + | 1 +Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:36: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘i0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:28: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:32: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:21: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:386:19: + + 386 | logical :: lp + | 1 +Warning: Unused variable ‘lp’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:20: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:35:44: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘alp1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:35:50: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘alp2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:75:26: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:35: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:24: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:78:27: + + 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:29: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:28: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:78:42: + + 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees + | 1 +Warning: Unused variable ‘cl2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:35:33: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:35:38: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘cn2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:75:68: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘dhrrho’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:74: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘dzpve’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:51: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:46: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘er2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:30: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:79: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘freq’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:51: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:73:62: + + 73 | real(wp) :: ed,es,ep,esl,ei,eabc,ect,ep2,esph,eadd,gborn,gsolv,dgrrho + | 1 +Warning: Unused variable ‘gborn’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:78:53: + + 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees + | 1 +Warning: Unused variable ‘h’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:45: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:93:32: + + 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter + | 1 +Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:95:33: + + 95 | logical :: linear, ATM, ijh, ijx + | 1 +Warning: Unused variable ‘ijh’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:95:38: + + 95 | logical :: linear, ATM, ijh, ijx + | 1 +Warning: Unused variable ‘ijx’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:93:36: + + 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter + | 1 +Warning: Unused variable ‘j2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:95:23: + + 95 | logical :: linear, ATM, ijh, ijx + | 1 +Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:93:50: + + 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter + | 1 +Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:80:70: + + 80 | real(wp) :: r2ab(n2, n1), r0tmp(n2, n1), r0tmp2(n2, n1), r, oner, sab(n2, n1) + | 1 +Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:96:32: + + 96 | character(len=4) :: pgroup + | 1 +Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:48: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘qt1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:53: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘qt2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:20: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:21: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘r06’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:23: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:77:68: + + 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 + | 1 +Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:77:74: + + 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 + | 1 +Warning: Unused variable ‘sum2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:68: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:58: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘symnum’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:39: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:43: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:77:56: + + 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:59: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:58: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:39: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:62: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:890:46: + + 890 | real(wp),allocatable :: rab_solu_solv(:) + | ^ +Warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_energy.f90:157:63: + + 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang + | ^ +Warning: ‘rab_solu_solv.offset’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_energy.f90:83:48: + + 83 | real(wp),allocatable :: rab_solu_solv(:,:) + | ^ +note: ‘rab_solu_solv.offset’ was declared here +../src/iff/iff_energy.f90:157:63: + + 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang + | ^ +Warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_energy.f90:83:48: + + 83 | real(wp),allocatable :: rab_solu_solv(:,:) + | ^ +note: ‘rab_solu_solv.dim[0].ubound’ was declared here +../src/iff/iff_energy.f90:341:40: + + 341 | & + (directedset%val(1)/2)) + | ^ +Warning: ‘rab_solu_solv.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_energy.f90:83:48: + + 83 | real(wp),allocatable :: rab_solu_solv(:,:) + | ^ +note: ‘rab_solu_solv.dim[1].ubound’ was declared here +[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[268/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:16: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:46: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:24: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/single.f90:48:24: + + 48 | type(tb_pcem) :: pcem + | 1 +Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] +[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 +../src/disp/dftd4.F90:2124:51: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:17: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:28: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:79: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:57: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:22: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:70: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:75: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:63: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:34: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:40: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:46: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:72: + + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:53: + + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1785:53: + + 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1545:60: + + 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:871:31: + + 871 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:859:42: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:859:46: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:869:26: + + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:869:22: + + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:826:19: + + 826 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:740:19: + + 740 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:652:40: + + 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) + | 1 +Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:665:57: + + 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:595:31: + + 595 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:582:38: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:582:42: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:593:26: + + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:593:22: + + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:30: + + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:36: + + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:278:21: + + 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) + | 1 +Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:296:27: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:296:34: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:298:19: + + 298 | real(wp) :: qmod,oth,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:277:40: + + 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:62:28: + + 62 | integer :: cncount(0:18) + | 1 +Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:26: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:40: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:31: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + + 167 | ptr_geometry = size_info + ptr_info + | 1 +Warning: Possible change of value in conversion from INTEGER(8) to INTEGER(4) at (1) [-Wconversion] +../src/wrgbw.f90:82:55: + + 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -10401,338 +10006,348 @@ 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^ note: ‘im’ was declared here -[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90 -../src/tblite/calculator.F90:311:36: - - 311 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:311:25: +[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 311 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:311:31: + 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: - 311 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:42: + 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: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:14: + 30 | real(wp) :: norm,w + | 1 +Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:18:37: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:24: + 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) + | 1 +Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] +[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:38: + 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: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:37: + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] +[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:54: + 1569 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1567:18: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:63: + 1567 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1568:19: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:27: + 1568 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1570:19: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:31: + 1570 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:40: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:47: + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1535:19: - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:52: + 1535 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1538:16: - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:41: + 1538 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:46: - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:108:52: + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1538:18: - 108 | subroutine newTBLiteCalculator(env, mol, calc, input) - | 1 -Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:108:39: + 1538 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1536:19: - 108 | subroutine newTBLiteCalculator(env, mol, calc, input) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 1536 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1537:24: - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘dipro’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:45: + 1537 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1537:30: - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘fragment’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:35: + 1537 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:50: - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:30: + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1426:20: - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] -[283/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 1426 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1408:51: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:17: + 1408 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1361:38: - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:27: + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1377:19: - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:41: + 1377 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1381:16: - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:40: + 1381 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1361:44: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:57: + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1381:18: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:66: + 1381 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1378:19: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:30: + 1378 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1379:20: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:34: + 1379 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1361:48: - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:108:57: + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1314:41: - 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:122:22: + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1330:19: - 122 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:123:24: + 1330 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1334:16: - 123 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:120:47: + 1334 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1314:47: - 120 | character(len=:), allocatable :: filename + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) | 1 -Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:121:20: +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1334:18: - 121 | integer :: ich + 1334 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1331:19: + + 1331 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1332:20: + + 1332 | integer :: nlist | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:108:41: +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1314:51: - 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] -[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1243:19: - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:361:25: + 1243 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1245:34: - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:270:42: + 1245 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1229:48: - 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: + 1229 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1151:39: - 297 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:301:19: + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1164:19: - 301 | logical :: inmol + 1164 | real(wp) :: ddum | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:298:25: +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1151:45: - 298 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:270:63: + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1165:19: - 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: + 1165 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1151:49: - 202 | real(wp) :: dum(10),edum - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:65:15: + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:963:29: - 65 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[285/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 963 | real(wp) :: ddum,darray(3),min_z,max_z + | 1 +Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:949:44: - 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: + 949 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:964:19: - 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: + 964 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:860:19: - 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: + 860 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:408:20: - 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: + 408 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:293:19: - 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: + 293 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:288:16: - 547 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:25: + 288 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:291:20: - 547 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:469:32: + 291 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:272:47: - 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: + 272 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:125:19: - 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: + 125 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:120:15: - 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: + 120 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:122:16: - 212 | character(len=255) atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:180:88: + 122 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:123:16: - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:46: + 123 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:116:38: - 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: + 116 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:118:42: - 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: + 118 | character(len=:),allocatable :: newname + | 1 +Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:117:38: - 112 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:116:19: + 117 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 116 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:113:25: + 29 | 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/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 113 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:85:63: + 878 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:818:17: - 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: + 818 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:33: - 504 | if(nl.lt.2)then - | ^ -Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/turbomole.f90:467:26: + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:27: - 467 | integer n, iunit, i, nl, j, nn - | ^ -note: ‘nl’ was declared here -[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:819:27: + + 819 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[285/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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) @@ -10978,314 +10593,605 @@ 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^ note: ‘intgeo.dim[0].lbound’ was declared here -[287/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: +[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[287/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:45: + 2215 | 777 Do kAtom = 1, nAtoms + | 1 +Warning: Label 777 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2650:3: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:12: + 2650 | 444 Continue + | 1 +Warning: Label 444 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2502:3: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:17: + 2502 | 20 Continue + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2279:3: - 591 | (ijson, mol, wfx, calc, sccres, freqres) + 2279 | 10 Continue + | 1 +Warning: Label 10 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2282:2: + + 2282 | 5 Continue + | 1 +Warning: Label 5 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:1817:17: + + 1817 | real(wp) :: es,expterm,erfterm | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:36: +Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1790:45: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:22: + 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES + | 1 +Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1818:19: - 591 | (ijson, mol, wfx, calc, sccres, freqres) + 1818 | real(wp) :: htmp,rxr(3,3) + | 1 +Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1812:22: + + 1812 | integer :: i,j,k,l | 1 -Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:17: +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1816:21: - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:28: + 1816 | real(wp) :: lambda + | 1 +Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1819:21: - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:140:35: + 1819 | real(wp) :: rcovij,rr + | 1 +Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1819:24: - 140 | subroutine write_json_ptb_footer(ijson) - | ^ -Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] -../src/main/json.F90:187:34: + 1819 | real(wp) :: rcovij,rr + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1832:34: - 187 | subroutine write_json_bondorder(ijson, mol, wfn) + 1832 | real(wp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1815:27: + + 1815 | real(wp) :: arg,arg2,tmp,dtmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1589:21: + + 1589 | real(wp) :: rij(3),rij1,brij(3,2) + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1590:21: + + 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1591:21: + + 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1325:19: + + 1325 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1194:19: + + 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1193:35: + + 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:979:20: + + 979 | real(wp) :: alpha + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:593:19: + + 593 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:19: + + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:24: + + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:29: + + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:34: + + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:469:30: + + 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij + | 1 +Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:470:30: + + 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk + | 1 +Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:471:30: + + 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl + | 1 +Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:473:19: + + 473 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:472:35: + + 472 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:264:20: + + 264 | real(wp) :: alpha + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:3155:38: + + 3155 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) + | 1 +Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] +../src/model_hessian.f90:2133:21: + + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + | 1 +Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2133:27: + + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2134:24: + + 2134 | & vdw(3,3), dr(3) + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:18: + + 2135 | integer kxyz, lxyz + | 1 +Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:24: + + 2135 | integer kxyz, lxyz + | 1 +Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:494:19: + + 494 | if (ij.le.kl) cycle torsion_lAt + | ^ +Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/model_hessian.f90:464:34: + + 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^ -Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] -../src/main/json.F90:258:41: +note: ‘kl’ was declared here +[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) - | ^ -Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] -[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 2636 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2634:18: - 271 | subroutine checkExe(env,name,prog) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:36: + 2634 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2635:19: - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:25: + 2635 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2637:19: - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:75:42: + 2637 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2617:24: - 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: + 2617 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2617:28: - 115 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/driver.f90:75:63: + 2617 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2617:32: - 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: + 2617 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2606:24: - 59 | subroutine newDriverCalculator(self, env, ext) - | 1 + 2606 | subroutine set_natom(env,arg) + | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:207:64: +../src/set_module.f90:2611:18: - 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: + 2611 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2542:18: - 268 | end subroutine writeInfo - | ^ -note: ‘.extension’ was declared here -[289/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 2542 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2545:19: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:17: + 2545 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2518:19: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:28: + 2518 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2516:18: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:79: + 2516 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2517:19: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:57: + 2517 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2519:19: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:22: + 2519 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2456:18: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:70: + 2456 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2468:23: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:75: + 2468 | logical,save :: set8 = .true. + | 1 +Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2408:62: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:63: + 2408 | character(len=p_str_length),dimension(p_arg_length) :: argv + | 1 +Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2401:18: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:34: + 2401 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2406:16: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:40: + 2406 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2407:19: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:46: + 2407 | integer :: narg + | 1 +Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2360:18: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:72: + 2360 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2361:19: - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:53: + 2361 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2338:18: - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1785:53: + 2338 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2339:19: - 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1545:60: + 2339 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2341:19: - 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:871:31: + 2341 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2289:19: - 871 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:859:42: + 2289 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2287:18: - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:859:46: + 2287 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2288:19: - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:869:26: + 2288 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2290:19: - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:869:22: + 2290 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2260:18: - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:826:19: + 2260 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2263:19: - 826 | real(wp) :: qmod,iz + 2263 | logical :: ldum | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:740:19: +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2224:18: - 740 | real(wp) :: qmod,iz + 2224 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2225:19: + + 2225 | integer :: idum | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:652:40: +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2227:19: - 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) - | 1 -Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:665:57: + 2227 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2191:18: - 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:595:31: + 2191 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2192:19: - 595 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:582:38: + 2192 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2194:19: - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:582:42: + 2194 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2197:23: - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:593:26: + 2197 | logical,save :: set3 = .true. + | 1 +Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2147:18: - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:593:22: + 2147 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2150:19: - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:30: + 2150 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2063:18: - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:36: + 2063 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2029:18: - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:278:21: + 2029 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2032:19: - 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) - | 1 -Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:296:27: + 2032 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2001:18: - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:296:34: + 2001 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2002:19: - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:298:19: + 2002 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2004:19: - 298 | real(wp) :: qmod,oth,iz + 2004 | logical :: ldum | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:277:40: +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1948:18: - 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:62:28: + 1948 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1845:18: - 62 | integer :: cncount(0:18) - | 1 -Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:26: + 1845 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1790:18: - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:40: + 1790 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1793:19: - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:31: + 1793 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1607:18: - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] + 1607 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1559:18: + + 1559 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1562:19: + + 1562 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1457:18: + + 1457 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1388:19: + + 1388 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1386:18: + + 1386 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1245:19: + + 1245 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1243:18: + + 1243 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1244:19: + + 1244 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1221:18: + + 1221 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1202:18: + + 1202 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1157:18: + + 1157 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:737:19: + + 737 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/set_module.f90:730:15: + + 730 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:732:16: + + 732 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/set_module.f90:733:16: + + 733 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/set_module.f90:727:38: + + 727 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/set_module.f90:728:38: + + 728 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/set_module.f90:690:19: + + 690 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/set_module.f90:572:15: + + 572 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:462:15: + + 462 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:437:15: + + 437 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[289/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 +../src/xtb/gfn0.f90:792:22: + + 792 | integer :: iZp, iSh + | 1 +Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:792:17: + + 792 | integer :: iZp, iSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:33: + + 791 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:27: + + 791 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:793:27: + + 793 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:767:35: + + 767 | subroutine initCoulomb(self, nShell) + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] [290/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: @@ -11613,201 +11519,23 @@ 677 | real(wp), allocatable :: xyz2(:,:) | ^ note: ‘xyz2’ declared here -[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 -../src/xtb/gfn2.f90:878:27: - - 878 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:818:17: - - 818 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:33: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:27: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:819:27: - - 819 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[294/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 -../src/iff/iff_ini.f90:580:14: - - 580 | iz = zeff(ia) - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/iff/iff_ini.f90:551:41: - - 551 | real(wp) :: aw(23, nat), covcn(nat) - | 1 -Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:35: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:24: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:88:82: - - 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset - | 1 -Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:47: - - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:62: - - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:28: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:50: - - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:81:39: - - 81 | integer, allocatable :: dum_at(:) - | 1 -Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:84:22: - - 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:29: - - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) - | 1 -Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:42: - - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) - | 1 -Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:51: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:73: - - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:45: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:105:23: - - 105 | logical :: linear - | 1 -Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:83:31: - - 83 | integer :: i, j, k, nfreq, np - | 1 -Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:104:24: - - 104 | character*4 pgroup - | 1 -Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:44:25: - - 44 | & pr) - | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:42:51: - - 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& - | 1 -Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:42:57: - - 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& - | 1 -Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:85:68: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:58: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:39: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:62: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -[295/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 -../src/xtb/gfn0.f90:792:22: - - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:792:17: - - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:33: - - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:27: +[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:793:27: + 286 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:281:40: - 793 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:767:35: + 281 | character(len=:),allocatable :: wfile + | 1 +Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:41:18: - 767 | subroutine initCoulomb(self, nShell) - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -[296/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 41 | integer :: j,k,ich,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -11845,76 +11573,197 @@ 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 ‘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] +[294/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:329:21: + + 329 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:330:22: + + 330 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:332:22: + + 332 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:242:19: + + 242 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:245:23: + + 245 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:230:55: + + 230 | subroutine set_directed(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/docking/set_module.f90:218:18: + + 218 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:171:21: + + 171 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:174:22: + + 174 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +[295/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 +../src/iff/iff_lmo.f90:560:35: + + 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH + | 1 +Warning: Unused variable ‘coth’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:504:51: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | 1 +Warning: Unused variable ‘zi2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:504:56: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | 1 +Warning: Unused variable ‘zj2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:504:61: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | 1 +Warning: Unused variable ‘zl2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:77:53: + + 77 | subroutine setlmo(mol, n, nl, at, xyz, alp0, q, cn, c, lmo) + | 1 +Warning: Unused dummy argument ‘cn’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_lmo.f90:89:71: + + 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 + | 1 +Warning: Unused variable ‘cnfac’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:20: + + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:48: + + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘dex’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:88:36: + + 88 | integer :: i, j, ii, ia1, imin, ind(n), ltmp(10*n), nlp, npi, nsig, ia2, ia3 + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:89:56: + + 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 + | 1 +Warning: Unused variable ‘lpcharge’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:29: + + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘p6pi’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:35: - 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: + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘p6sig’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:31:20: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -[297/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: + 31 | subroutine trflmo(mol, n, nl, c, cl) + | ^ +Warning: ‘trflmo’ defined but not used [-Wunused-function] +../src/iff/iff_lmo.f90:527:34: - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:28: + 527 | IF (YXDIST .LE. 1.0D-9 .AND. DDD .GT. 0.0) then + | ^ +Warning: ‘yxdist’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:506:41: - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:34: + 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH + | ^ +note: ‘yxdist’ was declared here +../src/iff/iff_lmo.f90:549:33: - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:45: + 549 | YL3 = YL2*COSTH - ZL1*SINTH + | ^ +Warning: ‘costh’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:506:48: - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:40: + 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH + | ^ +note: ‘costh’ was declared here +../src/iff/iff_lmo.f90:548:33: - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:57: + 548 | YI3 = YI2*COSTH - ZI1*SINTH + | ^ +Warning: ‘yi2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:36: - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:66: + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘yi2’ was declared here +../src/iff/iff_lmo.f90:549:33: - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:70:35: + 549 | YL3 = YL2*COSTH - ZL1*SINTH + | ^ +Warning: ‘yl2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:46: - 70 | integer, allocatable :: at(:) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:74:43: + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘yl2’ was declared here +../src/iff/iff_lmo.f90:567:33: - 74 | character(len=:), allocatable :: fnam - | 1 -Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:24: + 567 | IF (ABS(B1) .LT. ZERO .AND. ABS(B2) .LT. ZERO) then + | ^ +Warning: ‘xi2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:21: - 73 | real(wp) :: molA_e,molB_e - | 1 -Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:31: + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘xi2’ was declared here +../src/iff/iff_lmo.f90:563:33: - 73 | real(wp) :: molA_e,molB_e - | 1 -Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] -[298/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + 563 | IF (ABS(A1) .LT. ZERO .AND. ABS(A2) .LT. ZERO) then + | ^ +Warning: ‘xl2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:31: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘xl2’ was declared here +[296/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -12370,7 +12219,7 @@ 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] -[299/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[297/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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/) @@ -12416,19 +12265,150 @@ 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] +[298/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[299/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 +../src/iff/iff_ini.f90:580:14: + + 580 | iz = zeff(ia) + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/iff/iff_ini.f90:551:41: + + 551 | real(wp) :: aw(23, nat), covcn(nat) + | 1 +Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:35: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:24: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:88:82: + + 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset + | 1 +Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:47: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:62: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:28: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:50: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:81:39: + + 81 | integer, allocatable :: dum_at(:) + | 1 +Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:84:22: + + 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:29: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:42: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:51: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:73: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:45: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:105:23: + + 105 | logical :: linear + | 1 +Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:83:31: + + 83 | integer :: i, j, k, nfreq, np + | 1 +Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:104:24: + + 104 | character*4 pgroup + | 1 +Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:44:25: + + 44 | & pr) + | 1 +Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:51: + + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:57: + + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:85:68: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:58: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:39: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:62: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] [300/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: 30 | (env, iunit,globpar,xtbData,initialize) | 1 Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] -[301/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] -[302/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[301/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -12539,6 +12519,62 @@ 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] +[302/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90 +../src/iff/calculator.f90:161:39: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:28: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:34: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:45: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:40: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:57: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:66: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:70:35: + + 70 | integer, allocatable :: at(:) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:74:43: + + 74 | character(len=:), allocatable :: fnam + | 1 +Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:24: + + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:31: + + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] [303/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: @@ -12735,7 +12771,338 @@ 59 | real(wp),allocatable :: xyztmp(:,:) | 1 Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] -[304/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[304/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1090:20: + + 1090 | integer ii,jj,m,n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:62: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:49: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:61: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:35: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:43: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:14: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:17: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:53: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:14: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:38: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:41: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:35: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:44: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:29: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:20: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:47: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:50: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:32: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:771:79: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:771:84: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:817:47: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:57: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:48: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:18: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:21: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:37: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:44: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:25: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:34: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:43: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:30: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:57: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:53: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:48: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:15: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:22: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:31: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:37: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:43: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:27: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:30: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:33: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:36: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:26: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:16: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:21: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:26: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:24: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:25: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:241:19: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:242:65: + + 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax + | 1 +Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:237:18: + + 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:199:59: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:199:54: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:241:27: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:16: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:90:51: + + 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) + | 1 +Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:103:30: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:20: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:33: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:24: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:26: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:19: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1065:19: + + 1065 | subroutine dtrf_gpu(s,li,lj) + | ^ +Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] +[305/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -13401,337 +13768,6 @@ 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^ note: ‘stmp’ was declared here -[305/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1090:20: - - 1090 | integer ii,jj,m,n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:62: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:49: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:61: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:35: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:43: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:14: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:17: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:53: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:14: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:38: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:41: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:35: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:44: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:29: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:20: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:47: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:50: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:32: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:771:79: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:771:84: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:817:47: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:57: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:48: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:18: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:21: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:37: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:44: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:25: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:34: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:43: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:30: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:57: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:53: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:48: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:15: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:22: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:31: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:37: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:43: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:27: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:30: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:33: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:36: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:26: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:16: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:21: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:26: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:24: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:25: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:241:19: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:242:65: - - 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax - | 1 -Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:237:18: - - 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:199:59: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:199:54: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:241:27: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:16: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:90:51: - - 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) - | 1 -Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:103:30: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:20: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:33: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:24: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:26: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:19: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1065:19: - - 1065 | subroutine dtrf_gpu(s,li,lj) - | ^ -Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] [306/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: @@ -13963,1568 +13999,7 @@ 105 | (iunit, env, mol, wfx, basis, xtbData, res, solvModel, acc) | 1 Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] -[307/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1626:34: - - 1626 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:16: - - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:18: - - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1628:16: - - 1628 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1623:33: - - 1623 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1624:15: - - 1624 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1628:25: - - 1628 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1627:42: - - 1627 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:44: - - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:38: - - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1623:50: - - 1623 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1625:16: - - 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:24: - - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:30: - - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:36: - - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1625:29: - - 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1625:35: - - 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1563:72: - - 1563 | subroutine egtors_nci_mul(i,j,k,l,vTrR,vTrB,vTrC,rn,phi,phi0,tshift,n,at,xyz,e,g) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:1574:13: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1574:44: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:20: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:35: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:50: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1582:25: - - 1582 | real*8 dampjl,damp2jl,valijklff - | 1 -Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1581:48: - - 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:27: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:42: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1582:17: - - 1582 | real*8 dampjl,damp2jl,valijklff - | 1 -Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1581:40: - - 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1578:24: - - 1578 | 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.f90:1575:24: - - 1575 | 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.f90:1575:32: - - 1575 | 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.f90:1575:50: - - 1575 | 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.f90:1575:13: - - 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1579:34: - - 1579 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1575:16: - - 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1574:21: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1581:16: - - 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1576:33: - - 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:15: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1581:25: - - 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1580:42: - - 1580 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl - | 1 -Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1575:44: - - 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1575:38: - - 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1576:50: - - 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1576:19: - - 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1576:28: - - 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1579:19: - - 1579 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1578:16: - - 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1574:27: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1582:35: - - 1582 | real*8 dampjl,damp2jl,valijklff - | 1 -Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1574:33: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1574:39: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1578:29: - - 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1578:35: - - 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1433:13: - - 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa - | 1 -Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1433:47: - - 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa - | 1 -Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1437:24: - - 1437 | 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.f90:1434:24: - - 1434 | 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.f90:1434:32: - - 1434 | 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.f90:1434:50: - - 1434 | 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.f90:1434:13: - - 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1438:34: - - 1438 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1434:16: - - 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1433:18: - - 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa - | 1 -Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1435:33: - - 1435 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1436:15: - - 1436 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1440:28: - - 1440 | real*8 omegaPBC,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1434:44: - - 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1434:38: - - 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1435:50: - - 1435 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1437:16: - - 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1437:29: - - 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1437:35: - - 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1370:45: - - 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1374:25: - - 1374 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:53: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1374:17: - - 1374 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:45: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:38: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:31: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:24: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:17: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1370:42: - - 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:40: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:34: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1370:38: - - 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:16: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:46: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:30: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:20: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:25: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:38: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:42: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:34: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1374:38: - - 1374 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:19: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1374:35: - - 1374 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:47: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:31: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:25: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1295:52: - - 1295 | subroutine egbend_nci_mul(j,i,k,vTrB,vTrC,c0,fc,n,at,xyz,e,g) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:1310:45: - - 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1309:20: - - 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1309:35: - - 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1309:50: - - 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1314:25: - - 1314 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:53: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1309:27: - - 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1309:42: - - 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1314:17: - - 1314 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:45: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:38: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:31: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:24: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:17: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1310:42: - - 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:40: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:34: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1310:38: - - 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:16: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:46: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:30: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:20: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:25: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:38: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:42: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:34: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1314:38: - - 1314 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1308:19: - - 1308 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1308:28: - - 1308 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:19: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1314:35: - - 1314 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:47: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:31: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:25: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1225:45: - - 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1229:25: - - 1229 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:53: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1229:17: - - 1229 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:45: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:38: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:31: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:24: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:17: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1225:42: - - 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:40: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:34: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1225:38: - - 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:16: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:46: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:30: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:20: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:25: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:38: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:42: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:34: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1229:38: - - 1229 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:19: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1229:35: - - 1229 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:47: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:31: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:25: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1158:21: - - 1158 | real(wp) :: cn_thr - | 1 -Warning: Unused variable ‘cn_thr’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1163:17: - - 1163 | integer :: jA,jH - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1163:20: - - 1163 | integer :: jA,jH - | 1 -Warning: Unused variable ‘jh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1161:18: - - 1161 | integer :: lin,linAH - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1161:24: - - 1161 | integer :: lin,linAH - | 1 -Warning: Unused variable ‘linah’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1046:27: - - 1046 | real(wp) :: rbh(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1046:24: - - 1046 | real(wp) :: rbh(3),r2 - | 1 -Warning: Unused variable ‘rbh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:947:57: - - 947 | subroutine egbond(i,iat,jat,iTr,rab,rij,drij,drijdcn,n,at,xyz,e,g,sigma,neigh,rab0,dEdcn) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:968:15: - - 968 | integer j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:947:82: - - 947 | subroutine egbond(i,iat,jat,iTr,rab,rij,drij,drijdcn,n,at,xyz,e,g,sigma,neigh,rab0,dEdcn) - | 1 -Warning: Unused dummy argument ‘rab0’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:969:25: - - 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) - | 1 -Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:969:31: - - 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) - | 1 -Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:969:37: - - 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) - | 1 -Warning: Unused variable ‘rk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:184:46: - - 184 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 - | 1 -Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:182:34: - - 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) - | 1 -Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:180:13: - - 180 | logical ex, require_update - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:178:14: - - 178 | integer hbA,hbB,nbk,nbnbk - | 1 -Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:178:18: - - 178 | integer hbA,hbB,nbk,nbnbk - | 1 -Warning: Unused variable ‘hbb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:175:73: - - 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb - | 1 -Warning: Unused variable ‘inb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:179:14: - - 179 | integer lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:186:16: - - 186 | real*8 omega,rn,dr,g3tmp(3,3),g4tmp(3,4) - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:185:33: - - 185 | real*8 gammij,eesinf,etmp,phi,valijklff - | 1 -Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:182:21: - - 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) - | 1 -Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:147:40: - - 147 | real(wp),allocatable :: rec_tVec(:,:) - | 1 -Warning: Unused variable ‘rec_tvec’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:183:41: - - 183 | real*8 dx,dy,dz,yy,t4,t5,t6,alpha,t20 - | 1 -Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:182:51: - - 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) - | 1 -Warning: Unused variable ‘t22’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:184:53: - - 184 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 - | 1 -Warning: Unused variable ‘t28’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:182:55: - - 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) - | 1 -Warning: Unused variable ‘t39’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:185:43: - - 185 | real*8 gammij,eesinf,etmp,phi,valijklff - | 1 -Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:175:64: - - 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1355:21: - - 1355 | subroutine egbend_nci(j,i,k,c0,kijk,n,at,xyz,e,g,param) - | ^ -Warning: ‘egbend_nci’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:1609:21: - - 1609 | subroutine egtors_nci(i,j,k,l,rn,phi0,fc,n,at,xyz,e,g,param) - | ^ -Warning: ‘egtors_nci’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:3515:0: - - 3515 | pure elemental function create_erfCN(k,r,r0) result(count) - | -Warning: ‘create_erfcn’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:3546:0: - - 3546 | pure elemental function create_expCN(k,r,r0) result(count) - | -Warning: ‘create_expcn’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:3557:0: - - 3557 | pure elemental function create_dexpCN(k,r,r0) result(count) - | -Warning: ‘create_dexpcn’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:3574:23: - - 3574 | subroutine ncoordNeighs(mol, neighs, neighlist, kcn, cfunc, dfunc, enscale, & - | ^ -Warning: ‘ncoordneighs’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:798:22: - - 798 | & .and.nbnbk.gt.1) then - | ^ -Warning: ‘atnb’ may be used uninitialized [-Wmaybe-uninitialized] -../src/gfnff/gfnff_eg.f90:175:69: - - 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb - | ^ -note: ‘atnb’ was declared here -[308/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[307/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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) = [& @@ -15985,7 +14460,7 @@ 936 | pure elemental function early3d(i) result(bool) | Warning: ‘early3d’ defined but not used [-Wunused-function] -[309/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[308/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 @@ -17126,6 +15601,1567 @@ 199 | real(wp) :: test(1) | 1 Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] +[309/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1626:34: + + 1626 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:16: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:18: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1628:16: + + 1628 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1623:33: + + 1623 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1624:15: + + 1624 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1628:25: + + 1628 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1627:42: + + 1627 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:44: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:38: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1623:50: + + 1623 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1625:16: + + 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:24: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:30: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:36: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1625:29: + + 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1625:35: + + 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1563:72: + + 1563 | subroutine egtors_nci_mul(i,j,k,l,vTrR,vTrB,vTrC,rn,phi,phi0,tshift,n,at,xyz,e,g) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:1574:13: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1574:44: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:20: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:35: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:50: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1582:25: + + 1582 | real*8 dampjl,damp2jl,valijklff + | 1 +Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1581:48: + + 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:27: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:42: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1582:17: + + 1582 | real*8 dampjl,damp2jl,valijklff + | 1 +Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1581:40: + + 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1578:24: + + 1578 | 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.f90:1575:24: + + 1575 | 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.f90:1575:32: + + 1575 | 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.f90:1575:50: + + 1575 | 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.f90:1575:13: + + 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1579:34: + + 1579 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1575:16: + + 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1574:21: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1581:16: + + 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1576:33: + + 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:15: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1581:25: + + 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1580:42: + + 1580 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl + | 1 +Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1575:44: + + 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1575:38: + + 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1576:50: + + 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1576:19: + + 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1576:28: + + 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1579:19: + + 1579 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1578:16: + + 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1574:27: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1582:35: + + 1582 | real*8 dampjl,damp2jl,valijklff + | 1 +Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1574:33: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1574:39: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1578:29: + + 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1578:35: + + 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1433:13: + + 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa + | 1 +Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1433:47: + + 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa + | 1 +Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1437:24: + + 1437 | 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.f90:1434:24: + + 1434 | 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.f90:1434:32: + + 1434 | 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.f90:1434:50: + + 1434 | 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.f90:1434:13: + + 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1438:34: + + 1438 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1434:16: + + 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1433:18: + + 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa + | 1 +Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1435:33: + + 1435 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1436:15: + + 1436 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1440:28: + + 1440 | real*8 omegaPBC,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1434:44: + + 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1434:38: + + 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1435:50: + + 1435 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1437:16: + + 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1437:29: + + 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1437:35: + + 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1370:45: + + 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1374:25: + + 1374 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:53: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1374:17: + + 1374 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:45: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:38: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:31: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:24: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:17: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1370:42: + + 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:40: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:34: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1370:38: + + 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:16: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:46: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:30: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:20: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:25: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:38: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:42: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:34: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1374:38: + + 1374 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:19: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1374:35: + + 1374 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:47: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:31: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:25: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1295:52: + + 1295 | subroutine egbend_nci_mul(j,i,k,vTrB,vTrC,c0,fc,n,at,xyz,e,g) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:1310:45: + + 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1309:20: + + 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1309:35: + + 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1309:50: + + 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1314:25: + + 1314 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:53: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1309:27: + + 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1309:42: + + 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1314:17: + + 1314 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:45: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:38: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:31: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:24: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:17: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1310:42: + + 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:40: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:34: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1310:38: + + 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:16: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:46: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:30: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:20: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:25: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:38: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:42: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:34: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1314:38: + + 1314 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1308:19: + + 1308 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1308:28: + + 1308 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:19: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1314:35: + + 1314 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:47: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:31: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:25: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1225:45: + + 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1229:25: + + 1229 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:53: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1229:17: + + 1229 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:45: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:38: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:31: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:24: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:17: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1225:42: + + 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:40: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:34: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1225:38: + + 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:16: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:46: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:30: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:20: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:25: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:38: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:42: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:34: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1229:38: + + 1229 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:19: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1229:35: + + 1229 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:47: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:31: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:25: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1158:21: + + 1158 | real(wp) :: cn_thr + | 1 +Warning: Unused variable ‘cn_thr’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1163:17: + + 1163 | integer :: jA,jH + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1163:20: + + 1163 | integer :: jA,jH + | 1 +Warning: Unused variable ‘jh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1161:18: + + 1161 | integer :: lin,linAH + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1161:24: + + 1161 | integer :: lin,linAH + | 1 +Warning: Unused variable ‘linah’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1046:27: + + 1046 | real(wp) :: rbh(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1046:24: + + 1046 | real(wp) :: rbh(3),r2 + | 1 +Warning: Unused variable ‘rbh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:947:57: + + 947 | subroutine egbond(i,iat,jat,iTr,rab,rij,drij,drijdcn,n,at,xyz,e,g,sigma,neigh,rab0,dEdcn) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:968:15: + + 968 | integer j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:947:82: + + 947 | subroutine egbond(i,iat,jat,iTr,rab,rij,drij,drijdcn,n,at,xyz,e,g,sigma,neigh,rab0,dEdcn) + | 1 +Warning: Unused dummy argument ‘rab0’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:969:25: + + 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) + | 1 +Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:969:31: + + 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) + | 1 +Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:969:37: + + 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) + | 1 +Warning: Unused variable ‘rk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:184:46: + + 184 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 + | 1 +Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:182:34: + + 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) + | 1 +Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:180:13: + + 180 | logical ex, require_update + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:178:14: + + 178 | integer hbA,hbB,nbk,nbnbk + | 1 +Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:178:18: + + 178 | integer hbA,hbB,nbk,nbnbk + | 1 +Warning: Unused variable ‘hbb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:175:73: + + 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb + | 1 +Warning: Unused variable ‘inb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:179:14: + + 179 | integer lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:186:16: + + 186 | real*8 omega,rn,dr,g3tmp(3,3),g4tmp(3,4) + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:185:33: + + 185 | real*8 gammij,eesinf,etmp,phi,valijklff + | 1 +Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:182:21: + + 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) + | 1 +Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:147:40: + + 147 | real(wp),allocatable :: rec_tVec(:,:) + | 1 +Warning: Unused variable ‘rec_tvec’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:183:41: + + 183 | real*8 dx,dy,dz,yy,t4,t5,t6,alpha,t20 + | 1 +Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:182:51: + + 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) + | 1 +Warning: Unused variable ‘t22’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:184:53: + + 184 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 + | 1 +Warning: Unused variable ‘t28’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:182:55: + + 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) + | 1 +Warning: Unused variable ‘t39’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:185:43: + + 185 | real*8 gammij,eesinf,etmp,phi,valijklff + | 1 +Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:175:64: + + 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1355:21: + + 1355 | subroutine egbend_nci(j,i,k,c0,kijk,n,at,xyz,e,g,param) + | ^ +Warning: ‘egbend_nci’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:1609:21: + + 1609 | subroutine egtors_nci(i,j,k,l,rn,phi0,fc,n,at,xyz,e,g,param) + | ^ +Warning: ‘egtors_nci’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:3515:0: + + 3515 | pure elemental function create_erfCN(k,r,r0) result(count) + | +Warning: ‘create_erfcn’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:3546:0: + + 3546 | pure elemental function create_expCN(k,r,r0) result(count) + | +Warning: ‘create_expcn’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:3557:0: + + 3557 | pure elemental function create_dexpCN(k,r,r0) result(count) + | +Warning: ‘create_dexpcn’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:3574:23: + + 3574 | subroutine ncoordNeighs(mol, neighs, neighlist, kcn, cfunc, dfunc, enscale, & + | ^ +Warning: ‘ncoordneighs’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:798:22: + + 798 | & .and.nbnbk.gt.1) then + | ^ +Warning: ‘atnb’ may be used uninitialized [-Wmaybe-uninitialized] +../src/gfnff/gfnff_eg.f90:175:69: + + 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb + | ^ +note: ‘atnb’ was declared here [310/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: @@ -17173,13 +17209,13 @@ 82 | function checkEnvironment_api(venv) result(status) & | ^ note: ‘status’ was declared here -[312/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 -[313/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 +[312/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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] +[313/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 [314/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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: @@ -18927,15 +18963,15 @@ [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 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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/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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 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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/i686-linux-gnu/13 -L/usr/lib/gcc/i686-linux-gnu/13/../../../i386-linux-gnu -L/usr/lib/i386-linux-gnu -L/usr/lib/gcc/i686-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/i386-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/i686-linux-gnu/13/../../.. -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 -Wl,-rpath,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/i386-linux-gnu/openblas-pthread /usr/lib/i386-linux-gnu/openblas-pthread/liblapack.so /usr/lib/i386-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/i386-linux-gnu/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/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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/i686-linux-gnu/13 -L/usr/lib/gcc/i686-linux-gnu/13/../../../i386-linux-gnu -L/usr/lib/i386-linux-gnu -L/usr/lib/gcc/i686-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/i386-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/i686-linux-gnu/13/../../.. -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 -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/i386-linux-gnu/openblas-pthread/liblapack.so /usr/lib/i386-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/i386-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group -[340/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 +[338/347] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/i686-linux-gnu/13 -L/usr/lib/gcc/i686-linux-gnu/13/../../../i386-linux-gnu -L/usr/lib/i386-linux-gnu -L/usr/lib/gcc/i686-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/i386-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/i686-linux-gnu/13/../../.. -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 -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/i386-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/i386-linux-gnu/openblas-pthread/liblapack.so /usr/lib/i386-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/i386-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group +[339/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -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/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 ../src/prog/thermo.f90:23:7: 23 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -[341/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_info.f90.o -c ../src/prog/info.f90 [342/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/i386-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90 ../src/prog/topology.f90:23:7: @@ -19227,10 +19263,10 @@ 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-i686-linux-gnu && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 MESON_TESTTHREADS=22 meson test + cd obj-i686-linux-gnu && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 MESON_TESTTHREADS=10 meson test ninja: Entering directory `/build/reproducible-path/xtb-6.7.0/obj-i686-linux-gnu' ninja: no work to do. -1/1 C API OK 2.53s +1/1 C API OK 0.28s Ok: 1 Expected Fail: 0 @@ -19282,10 +19318,10 @@ dpkg-gencontrol: warning: Depends field of package libxtb-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -O--buildsystem=meson dh_builddeb -O--buildsystem=meson -dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.0-1_i386.deb'. -dpkg-deb: building package 'xtb' in '../xtb_6.7.0-1_i386.deb'. dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.7.0-1_i386.deb'. +dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.0-1_i386.deb'. dpkg-deb: building package 'libxtb6' in '../libxtb6_6.7.0-1_i386.deb'. +dpkg-deb: building package 'xtb' in '../xtb_6.7.0-1_i386.deb'. dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.7.0-1_i386.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.7.0-1_i386.buildinfo dpkg-genchanges --build=binary -O../xtb_6.7.0-1_i386.changes @@ -19294,12 +19330,14 @@ 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/45968/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/45968/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/7949 and its subdirectories -I: Current time: Sun May 4 18:38:53 -12 2025 -I: pbuilder-time-stamp: 1746427133 +I: removing directory /srv/workspace/pbuilder/45968 and its subdirectories +I: Current time: Tue Apr 2 14:18:35 +14 2024 +I: pbuilder-time-stamp: 1712017115