Diff of the two buildlogs: -- --- b1/build.log 2025-04-19 01:05:08.551500050 +0000 +++ b2/build.log 2025-04-19 02:01:02.776175459 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Thu May 21 18:30:16 -12 2026 -I: pbuilder-time-stamp: 1779431416 +I: Current time: Sat Apr 19 15:05:15 +14 2025 +I: pbuilder-time-stamp: 1745024715 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -31,54 +31,86 @@ dpkg-source: info: applying 32bit_overflow_n2_ccsd_2824153.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/54954/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/84759/tmp/hooks/D01_modify_environment starting +debug: Running on ionos2-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 19 01:06 /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/84759/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/84759/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='unstable' - 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]="37" [3]="1" [4]="release" [5]="i686-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=i386 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=23 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=i686 + HOST_ARCH=i386 IFS=' ' - INVOCATION_ID='cfd0d477ca834de0b6049abf79a248ab' - 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='54954' - PS1='# ' - PS2='> ' + INVOCATION_ID=453eeb638c73432aafcc399bd66c09ba + 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=84759 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.cxiC07t3/pbuilderrc_4Ft0 --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.cxiC07t3/b1 --logfile b1/build.log nwchem_7.2.3-8.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://213.165.73.152:3128' + 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.cxiC07t3/pbuilderrc_tSLK --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.cxiC07t3/b2 --logfile b2/build.log nwchem_7.2.3-8.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://46.16.76.132:3128 I: uname -a - Linux ionos16-i386 6.1.0-33-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.133-1 (2025-04-10) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-33-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.133-1 (2025-04-10) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Mar 4 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/54954/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Mar 4 11:20 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/84759/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -242,7 +274,7 @@ Get: 94 http://deb.debian.org/debian unstable/main i386 pkgconf i386 1.8.1-4 [26.2 kB] Get: 95 http://deb.debian.org/debian unstable/main i386 python3.13-dev i386 3.13.3-2 [508 kB] Get: 96 http://deb.debian.org/debian unstable/main i386 python3-dev i386 3.13.3-1 [26.1 kB] -Fetched 59.2 MB in 1s (72.1 MB/s) +Fetched 59.2 MB in 0s (128 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.13-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 ... 19827 files and directories currently installed.) @@ -562,8 +594,8 @@ Setting up tzdata (2025b-2) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri May 22 06:31:23 UTC 2026. -Universal Time is now: Fri May 22 06:31:23 UTC 2026. +Local time is now: Sat Apr 19 01:06:24 UTC 2025. +Universal Time is now: Sat Apr 19 01:06:24 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -667,7 +699,11 @@ fakeroot is already the newest version (1.37.1.1-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/nwchem-7.2.3/ && 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 > ../nwchem_7.2.3-8_source.changes +I: user script /srv/workspace/pbuilder/84759/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/84759/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/nwchem-7.2.3/ && 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 > ../nwchem_7.2.3-8_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.3-8 dpkg-buildpackage: info: source distribution unstable @@ -680,7 +716,7 @@ make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' rm -rf /build/reproducible-path/nwchem-7.2.3/pristine-src /build/reproducible-path/nwchem-7.2.3/build-mpich /build/reproducible-path/nwchem-7.2.3/build-openmpi dh_testdir -(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 22 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 23 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" @@ -700,8 +736,8 @@ echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -cat util_module_avail_F.end >> ../util/util_module_avail.F echo The following subdirectories are built: >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h @@ -6957,7 +6993,7 @@ rm -f util/util_version.F rm -f mpi_include.txt ga_cppflags.txt ga_ldflags.txt ga_use_scalapack.txt oblas_ompcheck_done.txt make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src' -(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 22 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 23 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc/prog' @@ -7025,17 +7061,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ - (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 22 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 23 nwchem_config); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 22 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 23 64_to_32) ; \ find ${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \ find ${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \ fi; \ - (cd ${NWCHEM_TOP}/src && make -j 22); \ - (cd ${NWCHEM_TOP}/src/util && make -j 22); \ - (cd ${NWCHEM_TOP}/src && make -j 22 link); \ + (cd ${NWCHEM_TOP}/src && make -j 23); \ + (cd ${NWCHEM_TOP}/src/util && make -j 23); \ + (cd ${NWCHEM_TOP}/src && make -j 23 link); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 22 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 23 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX/nwchem ${NWCHEM_TOP}/bin/LINUX/nwchem.${mpi_flavor}; \ done @@ -7056,15 +7092,15 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG @@ -7086,21 +7122,21 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo The following subdirectories are built: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -cat util_module_avail_F.end >> ../util/util_module_avail.F echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG @@ -8124,21 +8160,6 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -geom_hnd.F:4628:12: - - 4627 | 120 DO 260 NR=1,N2 - | 2 - 4628 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -geom_hnd.F:5062:40: - - 5062 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5141 | if (parallel) call ga_brdcst(32, a, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). geom.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -8163,6 +8184,21 @@ 3367 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +geom_hnd.F:4628:12: + + 4627 | 120 DO 260 NR=1,N2 + | 2 + 4628 | IK=IA(NR+1)+NR + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +geom_hnd.F:5062:40: + + 5062 | 20 if (parallel) call ga_brdcst(323, status, + | 1 +...... + 5141 | if (parallel) call ga_brdcst(32, a, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a geom.o geom_input.o geom_input2.o geom_3d.o geom_2d.o geom_1d.o geom_numcore.o geom_checksum.o geom_print_ecce.o geom_freeze.o geom_fragment.o geom_getsym.o geom_hnd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a @@ -8339,14 +8375,6 @@ 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -task_thermo.F:80:61: - - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_dntmc.F:77:61: 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8355,38 +8383,6 @@ 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -task_et.F:46:57: - - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 -...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -task_rfcf.F:117:61: - - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -task_gwmol.F:82:53: - - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_gwmol.F:131:58: - - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8395,6 +8391,14 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_thermo.F:80:61: + + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -8411,6 +8415,14 @@ 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_et.F:46:57: + + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 +...... + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -8419,22 +8431,6 @@ 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_vscf.F:98:52: - - 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) - | 2 -...... - 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_vscf.F:156:58: - - 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_energy.F:68:57: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8467,6 +8463,30 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +task_rfcf.F:117:61: + + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_gwmol.F:82:53: + + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_gwmol.F:131:58: + + 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_gradient.F:560:50: 320 | $ numerical)) numerical = .false. @@ -8491,6 +8511,22 @@ 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +task_vscf.F:98:52: + + 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) + | 2 +...... + 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_vscf.F:156:58: + + 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -8572,8 +8608,8 @@ Compiling sym_nwc.F... Compiling sym_apply_op.F... Compiling sym_get_cart.F... -Compiling sym_grp_name.F... Compiling sym_ap_cart.F... +Compiling sym_grp_name.F... Compiling sym_cent_map.F... Compiling sym_num_ops.F... Compiling sym_ops_get.F... @@ -8643,6 +8679,7 @@ Compiling two_ind_trn.F... Compiling util_pname.F... Compiling sread.F... +Compiling swrite.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -8651,18 +8688,7 @@ 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling swrite.F... Compiling banner.f... -Compiling util_print.F... -util_ch_brd.F:35:42: - - 31 | call ga_brdcst(type, ls, mitob1, origin) - | 2 -...... - 35 | if (ls .gt. 0) call ga_brdcst(type, c, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_module_avail.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -8671,7 +8697,17 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(4)). +Compiling util_print.F... cp util_v_stub.F util_version.F +Compiling util_module_avail.F... +util_ch_brd.F:35:42: + + 31 | call ga_brdcst(type, ls, mitob1, origin) + | 2 +...... + 35 | if (ls .gt. 0) call ga_brdcst(type, c, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling util_nwchem_version.F... Compiling util_ga_version.F... Compiling util_nwchem_paper.F... @@ -8697,6 +8733,9 @@ Compiling util_system.c... Compiling util_sleep.c... Compiling util_rtdb_state.F... +Compiling ecce_print.c... +Compiling util_random.F... +Compiling util_job.F... util_system.c: In function 'util_system_': util_system.c:40:16: warning: unused variable 'Siginit' [-Wunused-variable] 40 | void (*Siginit)(); @@ -8704,9 +8743,6 @@ util_system.c:39:9: warning: unused variable 'i' [-Wunused-variable] 39 | int i; | ^ -Compiling ecce_print.c... -Compiling util_random.F... -Compiling util_job.F... Compiling util_getenv.F... Compiling util_getarg.F... Compiling util_nwchemrc.F... @@ -8715,6 +8751,8 @@ Compiling util_md_sockets.c... Compiling dgewr.F... Compiling atoi.F... +Compiling indint.F... +Compiling util_wall_remain.c... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -8723,19 +8761,10 @@ 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling indint.F... -Compiling util_wall_remain.c... Compiling ga_normf.F... Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling bgj.F... util_file_copy.c: In function 'util_file_parallel_copy': util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; @@ -8743,13 +8772,20 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ -Compiling bgj.F... Compiling movecs_ecce.F... Compiling get_density.F... Compiling moeig_read.F... Compiling util_debug.c... Compiling util_erf.F... Compiling util_cflush.c... +util_sgroup.F:168:54: + + 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) + | 2 + 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) + 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling util_ascii_plot.F... Compiling util_length_scale.F... Compiling ga_it2.F... @@ -8770,6 +8806,17 @@ Compiling util.c... Compiling util_patch_test.F... Compiling util_ndim_test.F... +Compiling util_perf_test.F... +Compiling util_test_lu.F... +Compiling util_test_eig.F... +bgj.F:399:60: + + 69 | & 1, itype)) then + | 2 +...... + 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -8778,7 +8825,7 @@ 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling util_perf_test.F... +Compiling util_dra_test.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -8787,9 +8834,6 @@ 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling util_test_lu.F... -Compiling util_test_eig.F... -Compiling util_dra_test.F... Compiling util_eaf_test.F... corr_mk_ref.F:384:14: @@ -8799,20 +8843,14 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling util_sf_test.F... Compiling ga_lkain_2cpl3.F... Compiling util_io.F... Compiling util_xyz.F... Compiling util_ma.F... Compiling util_mpinap.c... +Compiling ga_lkain_2cpl3_ext.F... +Compiling util_dgeev.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -8845,34 +8883,8 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... Compiling util_nwsort.F... Compiling util_mygabcast.c... -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -util_dra_test.F:162:18: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -util_dra_test.F:162:26: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling util_getppn.c... Compiling util_units.F... Compiling util_align.F... @@ -8908,10 +8920,69 @@ 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +util_dra_test.F:101:38: + + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 +...... + 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +util_dra_test.F:162:18: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +util_dra_test.F:162:26: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +./util_scalapack_info.bash Compiling util_intrsc2008.F... Compiling util_fadvise.c... -./util_scalapack_info.bash Compiling ga_conjg.F... +Compiling nwmolden.F... +Compiling ao_1prdm_read.F... +ga_lkain_2cpl3.F:111:34: + + 95 | & converge_precond)) + | 2 +...... + 111 | & acc)) acc = 1d-4*tol + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +ga_lkain_2cpl3.F:1259:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1259 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1275:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1275 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1301:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1301 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ao_1prdm_write.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -8960,6 +9031,7 @@ 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +Compiling util_strips.F... util_patch_test.F:403:36: 403 | call ga_matmul_patch('n','n', 1d0, 0d0, @@ -8976,42 +9048,6 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3.F:111:34: - - 95 | & converge_precond)) - | 2 -...... - 111 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -ga_lkain_2cpl3.F:1259:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1259 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1275:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1275 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1301:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1301 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling nwmolden.F... -Compiling ao_1prdm_read.F... -Compiling ao_1prdm_write.F... -Compiling util_strips.F... Compiling util_poltensor.F... Compiling util_mygop.F... Compiling util_isnan.c... @@ -9022,6 +9058,12 @@ Compiling util_dpofa.F... Compiling util_dgedi.F... Compiling linux_cpu.c... +Compiling linux_shift.F... +Compiling linux_random.c... +Compiling erfc.c... +Compiling linux_printaff.c... +Compiling linux_setfpucw.c... +Making all in md5 ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -9070,7 +9112,6 @@ 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling linux_shift.F... ga_it2.F:126:53: 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) @@ -9103,11 +9144,24 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling linux_random.c... -Compiling erfc.c... -Compiling linux_printaff.c... -Compiling linux_setfpucw.c... -Making all in md5 +Compiling util_version.F... +Compiling util_scalapack_info.F... +ga_extra.F:52:47: + + 44 | call ga_get(g_a, i, i, j, j, number, 1) + | 2 +...... + 52 | call ga_get(g_a, i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_extra.F:54:46: + + 46 | call ga_put(g_a,i, i, j, j, number, 1) + | 2 +...... + 54 | call ga_put(g_a,i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -9180,24 +9234,6 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -Compiling util_version.F... -Compiling util_scalapack_info.F... -ga_extra.F:52:47: - - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 -...... - 52 | call ga_get(g_a, i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling md5wrap.c... Compiling md5.c... md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] @@ -9226,6 +9262,7 @@ Compiling ga_asymmetr.c... Compiling util_gnxtval.c... Compiling nxtask.F... +Compiling util_mirror.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -9234,22 +9271,21 @@ 134 | call ifill(ndo, 0, unpacked(i2-base), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). -Compiling util_mirror.F... Compiling ga_copy_dz.F... Compiling dgami.f... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... -Compiling util_talker.c... ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a +Compiling util_talker.c... Compiling icopy.f... Compiling dsum.f... Compiling dgefa.f... -Compiling zsum.f... util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ +Compiling zsum.f... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -9336,14 +9372,15 @@ Compiling inverse.c... Compiling lu_mxm2.c... Compiling mapdif.c... -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ +Compiling mapdif1.c... ci_entry.c: In function 'fil_mapvec_': ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((unsigned int)k * 4)' must not be NULL [-Waddress] 444 | if ( mapvec + k == NULL ) { | ^~ +de_sym.c: In function 'un_load': +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ chol_bcst.c: In function 'chol_pipe_bcast': chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 97 | Integer *junk, k, isize; @@ -9352,6 +9389,10 @@ mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 77 | Integer me; | ^~ +mapdif1.c: In function 'mapdif1_': +mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 79 | Integer me; + | ^~ clustrxx4.c: In function 'clustrinv4_': clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 84 | DoublePrecision eps; @@ -9375,17 +9416,6 @@ pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~~~~ -choleski9.c: In function 'sub_chol0': -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ -peigs_dlasq1.c: In function 'peigs_dlasq1': -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ pstein4.c: In function 'pstein4': pstein4.c:242:36: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] 242 | fprintf( stderr, " %s me = %ld argument %ld is a pointer to NULL. \n", @@ -9407,20 +9437,7 @@ | ~~~~~~ | | | Integer {aka int} -peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ -clustrxx5.c: In function 'clustrinv5_': -clustrxx5.c:257:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 257 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -clustrfix.c: In function 'clustrfix_': +peigs_dlasq1.c: In function 'peigs_dlasq1': pstein4.c:310:35: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] 310 | fprintf( stderr, " %s me = %ld argument %ld has an illegal value. \n", | ~~^ @@ -9431,24 +9448,9 @@ | ~~ | | | Integer {aka int} -clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 139 | DoublePrecision eps, xj1, xj2; - | ^~~ -clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 134 | Integer me; - | ^~ -clustrxx5.c:258:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 258 | fprintf( stderr, " me = %ld recv_num and/or send_num > 1. \n", me); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] - 128 | Integer j, num_cls, num_all_cls; - | ^~~~~~~~~~~ -clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] - 127 | Integer jblk, nblk; - | ^~~~ +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ pstein4.c:310:48: warning: format '%ld' expects argument of type 'long int', but argument 5 has type 'Integer' {aka 'int'} [-Wformat=] 310 | fprintf( stderr, " %s me = %ld argument %ld has an illegal value. \n", | ~~^ @@ -9459,30 +9461,13 @@ | ~~~~~~ | | | Integer {aka int} -clustrxx5.c:262:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 262 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -clustrxx5.c:263:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 263 | fprintf( stderr, " me = %ld send_cl != cl_num - 1. \n", me); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -clustrxx5.c:268:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 268 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -clustrxx5.c:269:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 269 | fprintf( stderr, " me = %ld recv_cl != 0. \n", me); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d +choleski9.c: In function 'sub_chol0': +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ pstein4.c:475:30: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 475 | fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", | ~~^ @@ -9493,7 +9478,12 @@ | ~~ | | | Integer {aka int} -clustrfix.c: At top level: +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ pstein4.c:475:60: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] 475 | fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", | ~~^ @@ -9504,15 +9494,6 @@ | ~~~~~ | | | Integer {aka int} -clustrxx5.c:325:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 325 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] - 62 | static Integer clustr_check(c1, cn, imin, imax) - | ^~~~~~~~~~~~ pstein4.c:475:74: warning: format '%ld' expects argument of type 'long int', but argument 5 has type 'Integer' {aka 'int'} [-Wformat=] 475 | fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", | ~~^ @@ -9523,6 +9504,49 @@ | ~~~~~~~ | | | Integer {aka int} +clustrxx5.c: In function 'clustrinv5_': +clustrxx5.c:257:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 257 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +clustrxx5.c:258:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 258 | fprintf( stderr, " me = %ld recv_num and/or send_num > 1. \n", me); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +clustrxx5.c:262:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 262 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +clustrxx5.c:263:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 263 | fprintf( stderr, " me = %ld send_cl != cl_num - 1. \n", me); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +clustrxx5.c:268:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 268 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +clustrxx5.c:269:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 269 | fprintf( stderr, " me = %ld recv_cl != 0. \n", me); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +clustrxx5.c:325:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 325 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d clustrxx5.c:326:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 326 | fprintf( stderr, " me = %ld Swapping of initial cluster data \n", me); | ~~^ ~~ @@ -9541,6 +9565,9 @@ | | | | long int Integer {aka int} | %d +clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~ conjug22.c: In function 'lsl_conjugation2': conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; @@ -9548,9 +9575,6 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ -clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~ inverse.c: In function 'pipe_bcst_prev_col': inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 91 | Integer *junk, *ptr, k, isize; @@ -9559,19 +9583,33 @@ inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ -Compiling mapdif1.c... +clustrfix.c: In function 'clustrfix_': Compiling matmax.c... +clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 139 | DoublePrecision eps, xj1, xj2; + | ^~~ +clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 134 | Integer me; + | ^~ +clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] + 128 | Integer j, num_cls, num_all_cls; + | ^~~~~~~~~~~ Compiling mdif2b.c... +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ +clustrfix.c: At top level: +clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] + 62 | static Integer clustr_check(c1, cn, imin, imax) + | ^~~~~~~~~~~~ Compiling mdiff1.c... Compiling mdiff2.c... Compiling memreq.c... -mapdif1.c: In function 'mapdif1_': -mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 79 | Integer me; - | ^~ Compiling memreq_f.c... Compiling mgs5.c... Compiling mxm25.c... +Compiling mxm5x.c... +Compiling mxm88.c... memreq.c: In function 'memreq_': memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; @@ -9603,8 +9641,6 @@ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ -Compiling mxm5x.c... -Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... @@ -9615,14 +9651,17 @@ Compiling pdsptri.c... Compiling peigs_cmod.f... Compiling pipe_fut.c... +Compiling pmmLSL.c... pdspev_c.c: In function 'pdspev': pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ +Compiling pmmLUL.c... pdspgv_c.c: In function 'pdspgv': pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 229 | Integer i, j, k, isize, msize, me, nproc; | ^~~~~ +Compiling pmmlsl2.c... pdspevx.c: In function 'pdspevx': pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] 289 | Integer iscale; @@ -9654,25 +9693,18 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ -Compiling pmmLSL.c... -Compiling pmmLUL.c... -Compiling pmmlsl2.c... -pipe_fut.c: In function 'pipe_bcst_fut_col': Compiling pxerbla.c... +pipe_fut.c: In function 'pipe_bcst_fut_col': pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 85 | Integer *junk, *ptr, k, isize; | ^~~~~ -Compiling qsort.c... -Compiling resid.c... -Compiling residual.c... pmmLSL.c: In function 'pmmLSL': pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ -pmmLUL.c: In function 'pmmLUL': -pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ +Compiling qsort.c... +Compiling resid.c... +Compiling residual.c... pmmlsl2.c: In function 'pmmlsl2': pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; @@ -9680,37 +9712,41 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ +pmmLUL.c: In function 'pmmLUL': +pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ Compiling sfnorm.c... Compiling shellsort.c... Compiling soluf.c... Compiling sonenorm.c... Compiling soort.c... Compiling sort.c... -Compiling sorteig.c... -Compiling tred22.c... -Compiling treesort3.c... soluf.c: In function 'upperUF_': soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision safeulp; | ^~~~~~~ +Compiling sorteig.c... +Compiling tred22.c... +Compiling treesort3.c... +Compiling tresid.c... sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ -Compiling tresid.c... sorteig.c: In function 'sorteig': sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ Compiling util.c... -treesort3.c: In function 'reduce_list3': -treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] - 109 | Integer *junk, k, num_indx; - | ^~~~ Compiling xerbla.c... Compiling mapchk.c... Compiling pdiff.c... Compiling pgexit.c... +treesort3.c: In function 'reduce_list3': +treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] + 109 | Integer *junk, k, num_indx; + | ^~~~ tresid.c: In function 'tresid': tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] 118 | DoublePrecision t, derror, normA, ulp, dumb; @@ -9732,6 +9768,17 @@ Compiling clustrf5.c... Compiling r_ritz.c... Compiling gdot.F... +inv_it4.c: In function 'inv_it4': +inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 78 | DoublePrecision xj, sep; + | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ +inv_it5.c: In function 'inv_it5': +inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 72 | DoublePrecision xj, sep; + | ^~~ pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -9748,17 +9795,13 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -inv_it4.c: In function 'inv_it4': -inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 78 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] - 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; - | ^~~~~~ -inv_it5.c: In function 'inv_it5': -inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 72 | DoublePrecision xj, sep; - | ^~~ +r_ritz.c: In function 'r_ritz_': +r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~~~ +r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~ pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -9781,13 +9824,6 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -r_ritz.c: In function 'r_ritz_': -r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~~~ -r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~ clustrf5.c: In function 'clustrf5_': clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] 188 | DoublePrecision ortol, xj, sepfine; @@ -9804,6 +9840,12 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ +clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] + 451 | sep = xj - xjm; + | ~~~~^~~~~~~~~~ +clustrf5.c:187:19: note: 'xjm' was declared here + 187 | DoublePrecision xjm, eps1; + | ^~~ pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -9816,12 +9858,6 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ -clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] - 451 | sep = xj - xjm; - | ~~~~^~~~~~~~~~ -clustrf5.c:187:19: note: 'xjm' was declared here - 187 | DoublePrecision xjm, eps1; - | ^~~ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpeigs.a clustrfix.o mgscs.o pscale.o clustrxx5.o clustrxx4.o pstein4.o pstein5.o peigs_dlasq1.o b_ortho.o chol_bcst.o choleski9.o ci_entry.o conjug22.o de_sym.o exit.o exit2.o forLL.o forLU.o gmax.o inverse.o lu_mxm2.o mapdif.o mapdif1.o matmax.o mdif2b.o mdiff1.o mdiff2.o memreq.o memreq_f.o mgs5.o mxm25.o mxm5x.o mxm88.o mxm_ll1.o onenorm.o ortho.o pdspev_c.o pdspevx.o pdspgv_c.o pdspgvx.o pdsptri.o peigs_cmod.o pipe_fut.o pmmLSL.o pmmLUL.o pmmlsl2.o pxerbla.o qsort.o resid.o residual.o sfnorm.o shellsort.o soluf.o sonenorm.o soort.o sort.o sorteig.o tred22.o treesort3.o tresid.o util.o xerbla.o mapchk.o pdiff.o pgexit.o reducemap.o pstebz10.o pstebz11.o inv_it4.o inv_it5.o inv_it3.o peigs_tldlfact.o clustrf5.o r_ritz.o gdot.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpeigs.a (cd ./src/f77; make) @@ -9857,8 +9893,8 @@ Compiling pdspevx_f.c... Compiling pdspgv_f.c... Compiling pdspgvx_f.c... -Compiling resid_f.c... Compiling residual_f.c... +Compiling resid_f.c... Compiling sonenorm_f.c... Compiling tresid_f.c... Compiling choleski_f.c... @@ -9970,8 +10006,8 @@ Compiling int_1estv.F... Compiling int_2e2c.F... Compiling int_2e3c.F... -Compiling int_acc.F... Compiling int_canon.F... +Compiling int_acc.F... Compiling int_chk_init.F... Compiling int_chk_sh.F... Compiling int_func_c.F... @@ -10027,9 +10063,6 @@ Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... -Compiling intd_mpolel.F... -Compiling intdd_1eh1.F... -Compiling intdd_1eov.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -10054,8 +10087,23 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intd_mpolel.F... +Compiling intdd_1eh1.F... +Compiling intdd_1eov.F... Compiling intdd_2e2c.F... Compiling intdd_2e4c.F... +Compiling intdd_2e3c.F... +Compiling intdd_init.F... +Compiling intp_1eke.F... +intbdd_2e4c.F:236:25: + + 236 | call ycopy (numint,eri,1,scr,1) + | 1 +...... + 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intp_1eov.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -10072,23 +10120,8 @@ 293 | call ycopy((3*nint_s),0.0d00,0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intbdd_2e4c.F:236:25: - - 236 | call ycopy (numint,eri,1,scr,1) - | 1 -...... - 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling intdd_2e3c.F... -Compiling intdd_init.F... -Compiling intp_1eke.F... -Compiling intp_1eov.F... Compiling intp_1epe.F... Compiling intp_2e2c.F... -Compiling intp_2e3c.F... -Compiling intp_mpole.F... -Compiling intp_1e1cpe.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -10097,12 +10130,10 @@ 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling intp_2e3c.F... +Compiling intp_mpole.F... +Compiling intp_1e1cpe.F... Compiling intp_2e3ct.F... -Compiling intp_mpolel.F... -Compiling intp_txyz.F... -Compiling intpd_1e1cpe.F... -Compiling intpd_1eke.F... -Compiling intpd_1eov.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -10111,6 +10142,11 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling intp_mpolel.F... +Compiling intp_txyz.F... +Compiling intpd_1e1cpe.F... +Compiling intpd_1eke.F... +Compiling intpd_1eov.F... Compiling intpd_1epe.F... Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... @@ -10119,6 +10155,10 @@ Compiling intso_1e.F... Compiling intd_1eso.F... Compiling int_1epvpe.F... +Compiling int_1epxvpe.F... +Compiling int_vstat1e.F... +Compiling intdd_1eecp1.F... +Compiling int_1eelec.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -10127,10 +10167,6 @@ 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling int_1epxvpe.F... -Compiling int_vstat1e.F... -Compiling intdd_1eecp1.F... -Compiling int_1eelec.F... Compiling int_giaoh01.F... Compiling int_giaoh11.F... Compiling int_giaol10.F... @@ -10397,6 +10433,7 @@ Compiling missing.f... Compiling texas_stubs.F... Compiling uniq_pairs.F... +Compiling transfor.F... texas_stubs.F:7:0: 7 | #define USE_TEXAS @@ -10524,9 +10561,9 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -Compiling transfor.F... Compiling gencon.f... Compiling derivat.F... +Compiling convert.f... big_service.F:805:72: 805 | s=zero @@ -10537,6 +10574,317 @@ 805 | s=zero | ^ note: 'zero' was declared here +gencon.f:352:72: + + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +gencon.f:366:72: + + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +gencon.f:370:72: + + 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:485:72: + + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:485:72: + + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +Compiling test_calc2.f... +amshift.F:82:72: + + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:141:72: + + 141 | * bl(indxx),lni*lnj,lnk*lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:168:72: + + 168 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:180:72: + + 180 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:195:72: + + 195 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:219:72: + + 219 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:251:72: + + 251 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:299:72: + + 299 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -10812,21 +11160,6 @@ 1793 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -gencon.f:352:72: - - 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -gencon.f:366:72: - - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -gencon.f:370:72: - - 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1815:72: 1815 | * isbl_size,isbl_point) @@ -10902,348 +11235,7 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:936:72: - - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:936:72: - - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:937:72: - - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:937:72: - - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:938:72: - - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:938:72: - - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:939:72: - - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:939:72: - - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:941:72: - - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:941:72: - - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -Compiling convert.f... -Compiling test_calc2.f... +Compiling screened_op.F... assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -11319,11 +11311,7 @@ 1626 | * lcij,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:82:72: - - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +Compiling trobsa.F... assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) @@ -11519,21 +11507,11 @@ 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:141:72: - - 141 | * bl(indxx),lni*lnj,lnk*lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:55:72: 55 | * bl(ibuf2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:168:72: - - 168 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:64:72: 64 | * bl(iaax),bl(ibbx),bl(iccx)) @@ -11564,37 +11542,96 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:180:72: +spec_block.F:84:72: - 180 | * bl(indxx),lni,lnj,lnk,lnl) + 84 | * bl(nblock1),nbl1,nbl2,nbl4) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:195:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:94:72: - 195 | * bl(indxx),lni,lnj,lnk,lnl) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:219:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:94:72: - 219 | * bl(indxx),lni,lnj,lnk,lnl) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:251:72: +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:114:72: - 251 | * bl(indxx),lni,lnj,lnk,lnl) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:299:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:114:72: - 299 | * bl(indxx),lni,lnj,lnk,lnl) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:341:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: - 341 | * bl(indxx),lni,lnj,lnk,lnl) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -Compiling screened_op.F... +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -11675,7 +11712,36 @@ 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) -Compiling trobsa.F... +trobsa.F:292:72: + + 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) +trobsa.F:329:72: + + 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) +trobsa.F:348:72: + + 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) +trobsa.F:364:72: + + 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) +trobsa.F:372:72: + + 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) +trobsa.F:382:72: + + 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -11714,36 +11780,6 @@ 1917 | common /ctxs_index/ maxsh,ifp,inx(1) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) -trobsa.F:292:72: - - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) -trobsa.F:329:72: - - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) -trobsa.F:364:72: - - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) -trobsa.F:372:72: - - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) -trobsa.F:382:72: - - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a abcd.o texas_face.o texas_hf.o big_service.o getmem.o amshift.o assemblx.o spec_block.o cshneg.o d_datlog.o spec_calcint.o spec_destiny.o memoha.o precalc2.o prepint.o lab_reorder.o rt123.o shells.o time.o zeroint.o missing.o texas_stubs.o uniq_pairs.o transfor.o gencon.o derivat.o convert.o test_calc2.o screened_op.o trobsa.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a @@ -11771,7 +11807,6 @@ Compiling ecp_int2.F... Compiling ecp_integral.F... Compiling ecp_matpi.F... -Compiling ecp_matpr.F... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) @@ -11780,6 +11815,7 @@ 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling ecp_matpr.F... Compiling ecp_radint0.F... Compiling ecp_radint1.F... Compiling ecp_radint2.F... @@ -11863,6 +11899,7 @@ Compiling hnd_giao_1emem.F... Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... +Compiling hnd_giaspd.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -11959,7 +11996,6 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_giaspd.F... Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... @@ -12089,11 +12125,11 @@ Compiling jacod.F... Compiling pdfded.F... Compiling tracd.F... +Compiling densid.F... Compiling cmergd.F... Compiling densid_z.F... -Compiling densid.F... -Compiling oeigd.F... Compiling shalfd.F... +Compiling oeigd.F... Compiling trafsd.F... Compiling creded.F... Compiling square.F... @@ -12104,6 +12140,7 @@ Compiling writel.F... Compiling printbasis.F... Compiling atscf_ecp.F... +Compiling atscf_atscf.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -12112,7 +12149,6 @@ 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling atscf_atscf.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libguess.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libguess.a orderd.o atcond.o denat.o hamild.o outpud.o teigd.o atomd.o denmad.o jacod.o pdfded.o tracd.o cmergd.o densid.o densid_z.o oeigd.o shalfd.o trafsd.o creded.o square.o tramad.o datoms.o guess_mem.o starcd.o writel.o printbasis.o atscf_ecp.o atscf_atscf.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libguess.a @@ -12131,8 +12167,8 @@ Compiling vectors_inp.F... Compiling int_1e_ga.F... Compiling schwarz_pr.F... -Compiling ga_orth_mos.F... Compiling schwarz_tidy.F... +Compiling ga_orth_mos.F... Compiling int2e_balance.F... Compiling vectors.F... Compiling scf_sym_scr.F... @@ -12140,6 +12176,7 @@ Compiling mull_pop.F... Compiling matrix_exp.F... Compiling scf_pstat.F... +Compiling schwarz_max.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -12156,9 +12193,9 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling schwarz_max.F... Compiling movecs_proj.F... Compiling movecs_rotate.F... +Compiling movecs_molden.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -12175,7 +12212,8 @@ 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling movecs_molden.F... +Compiling ao_fock_2e.F... +Compiling movecs_lock.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -12184,8 +12222,8 @@ 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ao_fock_2e.F... -Compiling movecs_lock.F... +Compiling fock_2e.F... +Compiling fock_2e_et.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -12202,25 +12240,10 @@ 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling fock_2e.F... -Compiling fock_2e_et.F... Compiling fock_2e_a.F... -movecs_proj.F:181:32: - - 172 | call int_init(rtdb,2,basis_handles) - | 2 -...... - 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling print_aoints.F... Compiling fock_2e_b.F... Compiling fock_upd_blk.F... -Compiling fock_2e_cdf.F... -Compiling fock_get_blk.F... -Compiling scf_vec_guess.F... -Compiling rohf.F... -Compiling rohf_nr_sol.F... movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -12229,24 +12252,18 @@ 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_wrap.F... -Compiling rohf_canon.F... -mull_pop.F:162:44: +movecs_proj.F:181:32: - 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) - | 2 + 172 | call int_init(rtdb,2,basis_handles) + | 2 ...... - 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -mull_pop.F:177:40: - - 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) - | 2 - 176 | do i = 1,nbf_at - 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). + 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling fock_2e_cdf.F... +Compiling fock_get_blk.F... +Compiling scf_vec_guess.F... +Compiling rohf.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -12295,12 +12312,32 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_nr_sol.F... +Compiling rohf_wrap.F... +Compiling rohf_canon.F... Compiling rohf_k2cf.F... Compiling rohf_precon.F... +mull_pop.F:162:44: + + 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) + | 2 +...... + 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +mull_pop.F:177:40: + + 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) + | 2 + 176 | do i = 1,nbf_at + 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling rohf_shift.F... Compiling rohf_step.F... Compiling rohf_rotate.F... Compiling scf_get_info.F... +Compiling rohf_hscale.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -12397,7 +12434,6 @@ 341 | if (.not. ga_destroy(g_tmp2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_hscale.F... Compiling fock_2e_file.F... Compiling rohf_hxx.F... Compiling rohf_fock.F... @@ -12406,15 +12442,8 @@ Compiling rohf_h1e.F... Compiling rohf_h2e.F... Compiling rohf_hessv2.F... -rohf.F:135:14: - - 135 | $ int_mb(k_irs), nmo) - | 1 -...... - 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling rohf_dens.F... +Compiling movecs_phase.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -12463,7 +12492,14 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling movecs_phase.F... +rohf.F:135:14: + + 135 | $ int_mb(k_irs), nmo) + | 1 +...... + 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling riscf_fock.F... Compiling riscf_init.F... Compiling riscf_list.F... @@ -12502,15 +12538,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling riscf_trans.F... Compiling do_riscf.F... -Compiling riscf_dovecs.F... -scf_movecs.F:94:40: - - 16 | $ g_movecs)) - | 2 -...... - 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -12519,8 +12546,17 @@ 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling riscf_dovecs.F... Compiling rohf_scat.F... Compiling uhf.F... +scf_movecs.F:94:40: + + 16 | $ g_movecs)) + | 2 +...... + 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling uhf_hessv.F... Compiling fock_2e_rep.F... Compiling uhf_hessv2.F... @@ -12528,6 +12564,15 @@ Compiling print_1eints.F... Compiling riscf_square.F... Compiling riscf_io.F... +Compiling movecs_pr_anal.F... +scf_get_info.F:363:58: + + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 1 +...... + 550 | $ MT_LOG, 1, okeep)) okeep = .false. + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -12536,12 +12581,7 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling movecs_pr_anal.F... Compiling rohf_lagr.F... -Compiling rohf_diis.F... -Compiling rhf_fock.F... -Compiling multipole.F... -Compiling ga_mat_to_vec.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -12550,6 +12590,10 @@ 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling rohf_diis.F... +Compiling rhf_fock.F... +Compiling multipole.F... +Compiling ga_mat_to_vec.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -12598,7 +12642,6 @@ 333 | $ g_tmp2, 1, nopen, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling movecs_frag.F... rohf_hessv2.F:487:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -12639,6 +12682,7 @@ 532 | $ g_movec, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling movecs_frag.F... rohf_hessv2.F:533:17: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -12663,14 +12707,6 @@ 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_get_info.F:363:58: - - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 -...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling localize.F... Compiling int_dip_ga.F... Compiling fock_xc.F... @@ -12690,7 +12726,6 @@ 148 | if (.not. bas_numbf(basis, nbf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling fock_j_fit.F... rohf_scat.F:235:33: 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) @@ -12715,6 +12750,7 @@ 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling fock_j_fit.F... Compiling rohf_jkfac.F... Compiling uhf_jkfac.F... movecs_frag.F:84:63: @@ -12726,12 +12762,16 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +Compiling ga_get2eri.F... fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) | 1 Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -Compiling fock_2e_cam.F... +Compiling scf_frozemb.F... +Compiling print_integrals.F... +Compiling rohf_hessv2_ext.F... fock_xc.F:117:54: 103 | & calc_type)) then @@ -12745,6 +12785,7 @@ 194 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) | 1 Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) +Compiling rohf_hessv3_ext.F... fock_xc.F:205:44: 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, @@ -12766,31 +12807,6 @@ 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:366:33: - - 366 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 -...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:367:12: - - 367 | & g_xc,blo,bhi) - | 1 -...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ga_get2eri.F... -Compiling scf_frozemb.F... -Compiling print_integrals.F... -Compiling rohf_hessv2_ext.F... -Compiling rohf_hessv3_ext.F... -Compiling uhf_hessv2_ext.F... -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -12799,6 +12815,14 @@ 414 | $ g_tmp2, 0.d0, g_tmp1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_xc.F:366:33: + + 366 | call nga_copy_patch('N',g_xc,alo,ahi, + | 1 +...... + 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_diis.F:167:54: 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, @@ -12807,12 +12831,22 @@ 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_xc.F:367:12: + + 367 | & g_xc,blo,bhi) + | 1 +...... + 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_diis.F:174:34: 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) -Making all in fast +Compiling uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -12861,6 +12895,7 @@ 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cosmo_fock.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -12914,6 +12949,7 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +Making all in fast vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -13154,10 +13190,20 @@ Compiling fock_scale.F... Compiling fock_densc.F... Compiling schwarz_atom.F... -Compiling comp4_ext.F... Compiling schwarz_sh.F... +Compiling comp4_ext.F... Compiling int2e_file.F... Compiling ao_replicated.F... +uhf_hessv2_ext.F:4115:72: + + 4115 | & GA_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_8' at (1) +uhf_hessv2_ext.F:2779:72: + + 2779 | & GA_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_8' at (1) fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -13178,16 +13224,6 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) -uhf_hessv2_ext.F:4115:72: - - 4115 | & GA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -uhf_hessv2_ext.F:2779:72: - - 2779 | & GA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... @@ -13200,8 +13236,8 @@ Compiling fastj_direct.F... Compiling fastj_range.f... Compiling newfmm.F... -Compiling sint.F... Compiling potential.F... +Compiling sint.F... sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) @@ -13394,6 +13430,14 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mointdriver.F:96:28: + + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 +...... + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -13402,14 +13446,14 @@ 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -mointdriver.F:96:28: +sifs1.F:1371:13: - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 + 911 | & fcore, ibitv, ierr ) + | 2 ...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). + 1371 | & wdummy, idummy, ierr ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -13439,14 +13483,6 @@ 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(4) -sifs1.F:1371:13: - - 911 | & fcore, ibitv, ierr ) - | 2 -...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling moints_cutil.c... Compiling moints_aodisk.F... Compiling moints_2x.F... @@ -13780,19 +13816,14 @@ Compiling fukui.F... Compiling dft_canorg.F... Compiling dft_diagn.F... -Compiling dft_fant.F... Compiling dft_dump_info.F... -Compiling dft_fock_efield.F... +Compiling dft_fant.F... Compiling dft_printinfo.F... +Compiling dft_fock_efield.F... Compiling dft_frac_mo.F... Compiling dft_nwmolden.F... Compiling dft_spinflip.F... Compiling dft_quickguess.F... -dft_fock_efield.F:95:72: - - 95 | $ call errquit (pname//"invalid negative exp_cutoff") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -13841,6 +13872,32 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_frac_mo.F:59:9: + + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_fock_efield.F:95:72: + + 95 | $ call errquit (pname//"invalid negative exp_cutoff") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +dft_scfutil.F:109:72: + + 109 | & 1, 1, nbf_ao, 1, 1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +dft_scfutil.F:153:58: + + 151 | & frac_occ )) frac_occ=.false. + | 2 + 152 | c + 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -13849,14 +13906,14 @@ 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dft_frac_mo.F:59:9: +dft_canorg.F:221:53: - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 ...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). + 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -13977,27 +14034,6 @@ 2446 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scfutil.F:109:72: - - 109 | & 1, 1, nbf_ao, 1, 1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -dft_scfutil.F:153:58: - - 151 | & frac_occ )) frac_occ=.false. - | 2 - 152 | c - 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -dft_canorg.F:221:53: - - 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. - | 2 -...... - 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... @@ -14068,14 +14104,14 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dft_uks_energy.F:331:49: +dft_roks_hessv_2e.F:298:57: - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 + 282 | & calc_type)) then + | 2 ...... - 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). + 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -14084,14 +14120,22 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -dft_roks_hessv_2e.F:298:57: +dft_uks_energy.F:331:49: - 282 | & calc_type)) then - | 2 + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 ...... - 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). + 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +dft_cg_solve.F:120:11: + + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 2 +...... + 120 | & ssmear))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -14156,14 +14200,6 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_cg_solve.F:120:11: - - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 -...... - 120 | & ssmear))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -14190,6 +14226,7 @@ Compiling getv_exchZ.F... Compiling getv_dftxc.F... Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -14254,12 +14291,17 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_char_tab_so.F... Compiling scf_sym_adap_so.F... Compiling sym_mo_ap_op_so.F... Compiling sym_op_clsfy_so.F... Compiling ga_orth_mos_so.F... Compiling ga_orthog_so.F... +Compiling sym_op_cname_so.F... +Compiling grad_dens_so2.F... +Compiling dft_scf_utils_so.F... +Compiling dft_frac_mo_so.F... +Compiling xc_exso.F... +Compiling getv_coul_cd.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -14276,12 +14318,6 @@ 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling sym_op_cname_so.F... -Compiling grad_dens_so2.F... -Compiling dft_scf_utils_so.F... -Compiling dft_frac_mo_so.F... -Compiling xc_exso.F... -Compiling getv_coul_cd.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -14313,6 +14349,14 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_frac_mo_so.F:59:9: + + 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -14361,14 +14405,6 @@ 2340 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_frac_mo_so.F:59:9: - - 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -14456,8 +14492,8 @@ Compiling qdist.F... Compiling scat_mat.F... Compiling setACmat.F... -Compiling xc_dirac.F... Compiling xc_becke88.F... +Compiling xc_dirac.F... Compiling xc_bnl.F... Compiling xc_dirac_screened.F... Compiling xc_fitv.F... @@ -14475,7 +14511,6 @@ Compiling xc_vwn_2.F... Compiling xc_vwn_3.F... Compiling xc_vwn_4.F... -Compiling xc_vwn_5.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -14484,7 +14519,9 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... +Compiling xc_fd.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -14495,7 +14532,6 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_fd.F... Compiling xc_pbe96.F... Compiling xc_hcth.F... Compiling xc_xpbe96.F... @@ -14563,6 +14599,8 @@ Compiling xc_xscan.F... Compiling xc_cscan.F... Compiling xc_xscanl.F... +Compiling xc_cscanl.F... +Compiling ts_pc.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -14571,8 +14609,6 @@ 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling xc_cscanl.F... -Compiling ts_pc.F... Compiling xc_xncap.F... Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... @@ -14624,8 +14660,8 @@ Compiling int_1e_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... -Compiling dft_cholinv.F... Compiling dft_genutils.F... +Compiling dft_cholinv.F... dft_genutils.F:45:72: 45 | $ call errquit (pname//"n1 must equal n2") @@ -14699,6 +14735,7 @@ Compiling grid_gaussq.F... Compiling grid_finpts.F... Compiling grid_init.F... +Compiling grid_loop.F... grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -14715,7 +14752,7 @@ 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_loop.F... +Compiling grid_xcfit.F... grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -14724,16 +14761,7 @@ 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling grid_xcfit.F... Compiling dftg_loop.F... -grid_init.F:83:22: - - 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 2 -...... - 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -14750,6 +14778,14 @@ 151 | call ycopy(9,0d0,0,qrot, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_init.F:83:22: + + 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 2 +...... + 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -14864,6 +14900,11 @@ 778 | & .false.,0d0,0d0, dbl_mb(k_scr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_quadv0.F:463:72: + + 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) + | 1 +Warning: More actual than formal arguments in procedure call at (1) grid_quadv0b.F:806:29: 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) @@ -14872,19 +14913,6 @@ 806 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0b.F:830:26: - - 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) - | 2 -...... - 830 | & .false.,0d0,0d0,0d0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0.F:463:72: - - 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) - | 1 -Warning: More actual than formal arguments in procedure call at (1) grid_quadv0.F:617:51: 210 | & pname//'could not open grid file',0,DISK_ERR) @@ -14893,6 +14921,14 @@ 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0b.F:830:26: + + 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) + | 2 +...... + 830 | & .false.,0d0,0d0,0d0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0.F:779:60: 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -15083,6 +15119,7 @@ Compiling tddft_patch.F... Compiling tddft_civecs_phase.F... Compiling tddft_oscstr.F... +Compiling tddft_checkpoint.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -15099,7 +15136,19 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling tddft_checkpoint.F... +Compiling tddft_restart.F... +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling tddft_s2.F... +Compiling tddft_simpleso.F... +Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -15116,16 +15165,7 @@ 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling tddft_restart.F... -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling tddft_s2.F... +Compiling tddft_dipole.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -15174,7 +15214,6 @@ 208 | if (.not.rtdb_get(rtdb,'dft:xccomb',mt_log,numfunc,xccomb)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_simpleso.F... tddft_init.F:248:52: 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) @@ -15207,9 +15246,6 @@ 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling tddft_lanczos.F... -Compiling tddft_lanczos_tda.F... -Compiling tddft_dipole.F... Compiling tddft_prod_v.F... Compiling tddft_basis.F... tddft_restart.F:94:42: @@ -15220,14 +15256,22 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_basis.F:105:29: +tddft_lanczos_tda.F:144:10: - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 + 142 | 1 xc_active_save)) xc_active_save=.false. + | 2 + 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, + 144 | 1 calc_type_save)) calc_type_save=0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +tddft_lanczos_tda.F:148:60: + + 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 2 ...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tddft_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -15260,30 +15304,14 @@ 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_prod_v.F:161:51: - - 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) - | 2 - 160 | & lecut = .false. - 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -tddft_lanczos_tda.F:144:10: - - 142 | 1 xc_active_save)) xc_active_save=.false. - | 2 - 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, - 144 | 1 calc_type_save)) calc_type_save=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -tddft_lanczos_tda.F:148:60: +tddft_basis.F:105:29: - 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 2 + 61 | call int_init(rtdb, 1, cd_bas_han) + | 2 ...... - 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). + 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -15300,6 +15328,14 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +tddft_prod_v.F:161:51: + + 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) + | 2 + 160 | & lecut = .false. + 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling tddft_fock_fit.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a tddft_energy.o tddft_input.o tddft_init.o tddft_memory.o tddft_iguess.o tddft_dump.o tddft_davidson.o tddft_transfm.o tddft_contract.o tddft_epsilon.o tddft_subspace.o tddft_diagon.o tddft_residual.o tddft_analysis.o tddft_dftinit.o tddft_finalize.o tddft_schmidt.o tddft_fold.o tddft_bdtensor.o tddft_patch.o tddft_civecs_phase.o tddft_oscstr.o tddft_checkpoint.o tddft_restart.o tddft_s2.o tddft_simpleso.o tddft_lanczos.o tddft_lanczos_tda.o tddft_dipole.o tddft_prod_v.o tddft_basis.o tddft_fock_fit.o @@ -15329,6 +15365,9 @@ Compiling tddft_grad_epsilon.F... Compiling tddft_grad_solve_product.F... Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_compute_p.F... +Compiling tddft_grad_compute_w.F... +Compiling tddft_grad_g.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -15337,7 +15376,6 @@ 45 | & 1,solve_thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tddft_grad_compute_p.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -15362,10 +15400,15 @@ 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_compute_w.F... -Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... -Compiling tddft_grad_get_dens.F... +tddft_grad_solve_product.F:125:19: + + 91 | call ga_zero(g_x_3d_ao) + | 2 +...... + 125 | call ga_zero(g_Ax_3d_mo) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -15374,6 +15417,10 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling tddft_grad_get_dens.F... +Compiling tddft_grad_compute_g.F... +Compiling tddft_grad_grad_1e.F... +Compiling tddft_grad_grad_2e.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -15398,17 +15445,6 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_grad_solve_product.F:125:19: - - 91 | call ga_zero(g_x_3d_ao) - | 2 -...... - 125 | call ga_zero(g_Ax_3d_mo) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_compute_g.F... -Compiling tddft_grad_grad_1e.F... -Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... Compiling tddft_grad_print_array.F... @@ -15421,6 +15457,8 @@ Compiling tddft_grad_store_gradient.F... Compiling tddft_grad_util_print.F... Compiling tddft_grad_solve_load_x.F... +Compiling tddft_grad_solve_save_x.F... +Compiling tddft_grad_dxcdmat.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -15429,12 +15467,9 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling tddft_grad_solve_save_x.F... -Compiling tddft_grad_dxcdmat.F... Compiling tddft_grad_dfxc.F... Compiling tddft_grad_quadv0b.F... Compiling tddft_grad_dvxc.F... -Compiling tddft_grad_mpole.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -15443,6 +15478,7 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling tddft_grad_mpole.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -15497,6 +15533,9 @@ Compiling zora_getv_so.F... Compiling calc_EFG.F... Compiling calc_zora_sf.F... +Compiling calc_zora_so.F... +Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -15513,8 +15552,7 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... +Compiling zora_recalc.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -15522,7 +15560,6 @@ 284 | call ga_dgop(20166103, ener_scal, 1, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling get_ints_zora.F... dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -15539,7 +15576,22 @@ 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling zora_recalc.F... +dft_zora_Hyperfine.F:1515:38: + + 1504 | $ 1,hfineatoms)) + | 2 +...... + 1515 | $ hfineatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_Hyperfine.F:48:32: + + 48 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 1504 | $ 1,hfineatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -15612,22 +15664,6 @@ 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -dft_zora_Hyperfine.F:1515:38: - - 1504 | $ 1,hfineatoms)) - | 2 -...... - 1515 | $ hfineatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -15703,12 +15739,12 @@ 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -pack_buffer2ga.F:138:39: +pack_ga2buffer.F:133:39: - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) | 2 ...... - 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) + 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). dmat_io.F:52:72: @@ -15721,12 +15757,12 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -pack_ga2buffer.F:133:39: +pack_buffer2ga.F:138:39: - 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) | 2 ...... - 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) + 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). zmat_inv.F:240:72: @@ -15908,14 +15944,6 @@ 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -rt_tddft_complex_evals.F:246:29: - - 242 | call ga_brdcst(100001, diff, msglen, 0) - | 2 -...... - 246 | call ga_brdcst(100002, imax, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -15946,42 +15974,14 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_calc.F:363:31: - - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -rt_tddft_excite.F:376:47: - - 376 | val = val * rt_tddft_hann_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:378:51: - - 378 | val = val * rt_tddft_gaussian_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:380:51: - - 380 | val = val * rt_tddft_sin2ramp_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:80:72: - - 80 | call rt_tddft_update_fields (params, tt) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_excite.F:94:33: +rt_tddft_complex_evals.F:246:29: - 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha - | 1 + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 ...... - 412 | call rt_tddft_vec_zero (fvec) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). + 246 | call ga_brdcst(100002, imax, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -16012,26 +16012,42 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:221:72: +rt_tddft_excite.F:376:47: - 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:223:72: + 376 | val = val * rt_tddft_hann_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:378:51: - 223 | $ g_zaproj, g_zb, g_zaback, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:368:72: + 378 | val = val * rt_tddft_gaussian_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:380:51: - 368 | $ g_za, g_movecs_gs, g_zaproj) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:370:72: + 380 | val = val * rt_tddft_sin2ramp_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:80:72: - 370 | $ g_zaproj, g_movecs_gs, g_zaback) + 80 | call rt_tddft_update_fields (params, tt) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_excite.F:94:33: + + 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha + | 1 +...... + 412 | call rt_tddft_vec_zero (fvec) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). +rt_tddft_calc.F:363:31: + + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 2 +...... + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_spatial_potential.F:111:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// @@ -16056,6 +16072,26 @@ 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_project.F:221:72: + + 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:223:72: + + 223 | $ g_zaproj, g_zb, g_zaback, lherm) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:368:72: + + 368 | $ g_za, g_movecs_gs, g_zaproj) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:370:72: + + 370 | $ g_zaproj, g_movecs_gs, g_zaback) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -16498,6 +16534,7 @@ Compiling prog_report.F... Compiling xf3ci_mem12.F... Compiling iamax.f... +Compiling rimp2_e_mem.F... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -16506,7 +16543,6 @@ 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling rimp2_e_mem.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -16552,14 +16588,14 @@ Compiling stpr_gmass.f... Compiling stpr_hesupd.F... Compiling stpr_hmass.f... -Compiling stpr_inihes.F... Compiling stpr_face.F... +Compiling stpr_inihes.F... Compiling stpr_locate.f... Compiling stpr_matout.f... Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... -Compiling stpr_mktri.f... Compiling stpr_output.F... +Compiling stpr_mktri.f... Compiling stpr_place.F... Compiling stpr_pmat.f... Compiling stpr_prntpd.f... @@ -17163,22 +17199,16 @@ Compiling ccsd_trpdrv_omp.F... Compiling ccsd_trpdrv_omp_mixprec.F... Compiling moints_trp.F... -ccsd_t2pm.F:436:38: - - 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 436 | if (eaf_read(sxy_hl,faddr,ival,intsize).ne.0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ccsd_t2pm.F:448:38: +Compiling ccsd.F... +aoccsd2.F:319:11: - 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 + 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) + | 2 ...... - 448 | if (eaf_read(sxy_hl,faddr,eri1,blocksize).ne.0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). + 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling ccsd_aux.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -17195,27 +17225,7 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -ccsd_t2pm.F:596:48: - - 504 | if (eaf_write(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ccsd.F... -Compiling ccsd_aux.F... Compiling ccsd_get_param.F... -Compiling ccsd_iterdrv2.F... -aoccsd2.F:319:11: - - 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) - | 2 -...... - 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling ccsd_mktask.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -17224,30 +17234,35 @@ 21 | $ MT_INT, 1, maxit)) maxit = 20 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling ccsd_iterdrv2.F... +Compiling ccsd_mktask.F... Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... -ccsd_iterdrv2.F:173:60: +ccsd_t2pm.F:436:38: - 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) - | 2 + 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 ...... - 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -ccsd_iterdrv2.F:243:60: + 436 | if (eaf_read(sxy_hl,faddr,ival,intsize).ne.0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ccsd_t2pm.F:448:38: - 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 2 + 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 ...... - 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling ccsd_rdtrpo.F... -Compiling qstat.F... -Compiling cputime.F... -Compiling rddcom.F... -Compiling ccsd_input.F... + 448 | if (eaf_read(sxy_hl,faddr,eri1,blocksize).ne.0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +ccsd_t2pm.F:596:48: + + 504 | if (eaf_write(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 +...... + 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling ccsd_trpmo.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -17383,6 +17398,36 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ccsd_rdtrpo.F... +Compiling qstat.F... +Compiling cputime.F... +Compiling rddcom.F... +ccsd_iterdrv2.F:173:60: + + 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) + | 2 +...... + 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +ccsd_iterdrv2.F:243:60: + + 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 2 +...... + 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling ccsd_input.F... +qstat.F:182:34: + + 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') + | 2 +...... + 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling ccsd_graddrv.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -17447,16 +17492,7 @@ 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... -qstat.F:182:34: - - 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') - | 2 -...... - 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... Compiling ccsd_zsig2.F... @@ -17518,14 +17554,14 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -vib_zone_input.F:138:26: +vib_wrtfreq.F:199:50: - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 + 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) + | 2 ...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). + 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -17534,14 +17570,14 @@ 252 | & mt_log,1,overwrite_files)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -vib_wrtfreq.F:199:50: +vib_zone_input.F:138:26: - 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) - | 2 + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 2 ...... - 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). + 138 | > dbl_mb(kvs(1)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -17584,8 +17620,8 @@ Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... Compiling mcscf_prcnd.F... -Compiling mcscf_debug.F... Compiling mcscf_input.F... +Compiling mcscf_debug.F... Making all in detci mcscf_input.F:75:59: @@ -17595,6 +17631,22 @@ 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +mcscf_b.F:222:52: + + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +...... + 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mcscf_b.F:97:51: + + 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) + | 1 +...... + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -17619,22 +17671,14 @@ 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mcscf_b.F:222:52: - - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -...... - 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_b.F:97:51: +mcscf_fock.F:576:40: - 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) - | 1 -...... - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) + 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) + | 2 + 575 | do p = 1, nclosed + 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -17643,14 +17687,6 @@ 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -mcscf_fock.F:576:40: - - 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) - | 2 - 575 | do p = 1, nclosed - 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -17757,15 +17793,15 @@ Compiling pre_atype.F... Compiling pre_base.F... Compiling pre_bnd.F... -Compiling pre_boxsiz.F... Compiling pre_bonds.F... +Compiling pre_boxsiz.F... Compiling pre_center.F... Compiling pre_charge.F... Compiling pre_check.F... Compiling pre_collaps.F... Compiling pre_crop.F... -Compiling pre_dih.F... Compiling pre_dihimp.F... +Compiling pre_dih.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... Compiling pre_disres.F... @@ -17774,6 +17810,9 @@ Compiling pre_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... +Compiling pre_frgsiz.F... +Compiling pre_frgrd.F... +Compiling pre_gensgm.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -17782,9 +17821,6 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling pre_frgsiz.F... -Compiling pre_frgrd.F... -Compiling pre_gensgm.F... Compiling pre_his.F... Compiling pre_hnames.F... Compiling pre_hybrid.F... @@ -17792,19 +17828,23 @@ Compiling pre_input.F... Compiling pre_links.F... Compiling pre_master.F... -Compiling pre_merge.F... -Compiling pre_misfit.F... -Compiling pre_mkfrg.F... -Compiling pre_mklist.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) +Compiling pre_merge.F... +Compiling pre_misfit.F... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... Compiling pre_mknoe.F... Compiling pre_mkrst.F... Compiling pre_mkseq.F... Compiling pre_mksgm.F... +Compiling pre_mktop.F... +Compiling pre_modify.F... +Compiling pre_multip.F... +Compiling pre_namiup.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -17855,10 +17895,6 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_mktop.F... -Compiling pre_modify.F... -Compiling pre_multip.F... -Compiling pre_namiup.F... Compiling pre_natyps.F... Compiling pre_nonbon.F... Compiling pre_nucleic.F... @@ -17977,21 +18013,13 @@ Compiling esp_grid.F... Compiling esp_input.F... Compiling esp_malloc.F... -Compiling esp_matinv.F... Compiling esp_out.F... +Compiling esp_matinv.F... Compiling esp_plt.F... Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... Compiling esp_jacobi.F... -esp_grid.F:70:31: - - 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 -...... - 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -18040,6 +18068,14 @@ 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +esp_grid.F:70:31: + + 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 +...... + 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a esp.o esp_dalloc.o esp_denmat.o esp_elemom.o esp_esp.o esp_fastesp.o esp_getden.o esp_fit.o esp_getg.o esp_getx.o esp_grdcnt.o esp_grid.o esp_input.o esp_malloc.o esp_matinv.o esp_out.o esp_plt.o esp_rms.o esp_rtdbin.o esp_wrtinp.o esp_jacobi.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a @@ -18084,16 +18120,17 @@ Compiling onedd_cont.F... Compiling get_wdens.F... Compiling onedd_calc.F... -Compiling hess_dipder.F... Compiling twodd_cont.F... +Compiling hess_dipder.F... Compiling twodd_coul_ex.F... -Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... +Compiling shell_fock_build.F... Compiling hess_cphf.F... Compiling hess_pxfy.F... Compiling hess_sxsy.F... Compiling sx_dra.F... Compiling hess_wrt.F... +Compiling hess_restart.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -18150,10 +18187,8 @@ 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_restart.F... Compiling hess_hssout.F... Compiling hess_print.F... -Compiling hess_tidy.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -18170,19 +18205,12 @@ 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling hess_tidy.F... Compiling uhf_fock_setup.F... Compiling uhf_fock_finish.F... Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... Compiling hess_utils.F... -hess_tidy.F:77:59: - - 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) - | 2 -...... - 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -18191,6 +18219,14 @@ 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +hess_tidy.F:77:59: + + 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) + | 2 +...... + 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... @@ -18225,14 +18261,14 @@ Compiling tqlrat.f... Compiling loadw.F... Compiling rdhint.F... -Compiling rdhwmt.f... Compiling rdhcon.f... +Compiling rdhwmt.f... Compiling rdconf.f... Compiling upkcon.F... Compiling prtcon.f... Compiling wrtcon.f... -Compiling iodiff.F... Compiling bserch.F... +Compiling iodiff.F... Compiling readh.F... Compiling selci_renorm.f... Compiling selci_sread.f... @@ -18250,9 +18286,6 @@ Compiling gettim.f... Compiling cputm.c... Compiling minit.F... -Compiling mxmb.f... -Compiling selci_check.f... -Compiling davids.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -18311,6 +18344,9 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(4) to LOGICAL(1) +Compiling mxmb.f... +Compiling selci_check.f... +Compiling davids.F... Compiling sigma.F... Compiling conf.F... Compiling ci.F... @@ -18324,34 +18360,20 @@ Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... -davids.F:185:26: - - 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) - | 2 -...... - 185 | call ga_brdcst(102, ndone, mitob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling makehd.F... +Compiling makef.F... +Compiling loadg.F... +Compiling getij.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) | 1 Warning: Type mismatch in argument 'ioccrf' at (1); passed REAL(8) to INTEGER(4) -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(4) conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) | 1 Warning: Type mismatch in argument 'ixstak' at (1); passed REAL(8) to INTEGER(4) -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(4) conf.F:171:54: 115 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -18385,11 +18407,25 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(4) -Compiling makehd.F... -Compiling makef.F... -Compiling loadg.F... -Compiling getij.F... Compiling makehs.F... +davids.F:185:26: + + 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) + | 2 +...... + 185 | call ga_brdcst(102, ndone, mitob(1), 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(4) +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(4) Compiling eirerj.F... Compiling loadab.F... Compiling couple.c... @@ -18409,7 +18445,6 @@ Compiling anal.F... Compiling mkindx.F... Compiling slect.F... -Compiling tester.F... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -18426,38 +18461,7 @@ 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ptidy.F:46:22: - - 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) - | 2 -...... - 46 | call snd(23, ept, mdtob(nroot), node0, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -ptidy.F:49:22: - - 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) - | 2 -...... - 49 | call snd(26, irange, mitob(21), node0, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ptidy.F:74:25: - - 64 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -ptidy.F:78:25: - - 64 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tester.F... Compiling mkdele.F... selci.F:110:59: @@ -18492,6 +18496,38 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mkvc.F... +ptidy.F:46:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 46 | call snd(23, ept, mdtob(nroot), node0, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +ptidy.F:49:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 49 | call snd(26, irange, mitob(21), node0, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ptidy.F:74:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +ptidy.F:78:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling e0mp2.F... Compiling mpdele.F... Compiling stool.F... @@ -18499,7 +18535,6 @@ Compiling restin.F... Compiling orbanal.F... Compiling selci_hpp.F... -Compiling mxma.f... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -18532,6 +18567,7 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling mxma.f... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libselci.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libselci.a iprtri.o prtri.o selci_icopy.o selci_yacobi.o tred1.o tqlrat.o loadw.o rdhint.o rdhcon.o rdhwmt.o rdconf.o upkcon.o prtcon.o wrtcon.o iodiff.o bserch.o readh.o selci_renorm.o selci_sread.o selci_swrite.o pkcon.o wthcon.o wtconf.o vadd.o idmin.o isum.o rd1.o fcidim.o axb.o axbt.o gettim.o cputm.o minit.o mxmb.o selci_check.o davids.o sigma.o conf.o ci.o initci.o rdhead.o load.o loada.o mkinta.o pconls.o makeh.o mkindb.o eij.o eijeji.o makehd.o makef.o loadg.o getij.o makehs.o eirerj.o loadab.o couple.o gtijkl.o eijkj.o makhdb.o eijil.o mknsneed.o eijkl.o putinb.o inicij.o ointer.o oeq.o selci_select.o selci.o ptidy.o anal.o mkindx.o slect.o tester.o mkdele.o mkvc.o e0mp2.o mpdele.o stool.o restk.o restin.o orbanal.o selci_hpp.o mxma.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libselci.a @@ -18559,6 +18595,14 @@ 299 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +dplot.F:107:52: + + 87 | & lgaussian)) then + | 2 +...... + 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -18614,14 +18658,6 @@ 86 | & 1,sigma)) sigma=0.025d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dplot.F:107:52: - - 87 | & lgaussian)) then - | 2 -...... - 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -18848,6 +18884,7 @@ Compiling wshldfile.F... Compiling hnd_prp_get_dens.F... Compiling hnd_prp_vec_read.F... +Compiling hnd_prop_dens_make.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -18856,6 +18893,21 @@ 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +hnd_elfmap.F:140:35: + + 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) + | 2 +...... + 140 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +hnd_elfmap.F:275:44: + + 274 | call ecce_print1('EField components',MT_DBL,elf,3) + | 2 + 275 | call ecce_print1('EField',MT_DBL,elfld,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -18872,14 +18924,6 @@ 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_spind.F:214:59: - - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 -...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -18896,22 +18940,15 @@ 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -hnd_elfmap.F:140:35: +hnd_spind.F:214:59: - 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) - | 2 + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 ...... - 140 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling hnd_prop_dens_make.F... -hnd_elfmap.F:275:44: - - 274 | call ecce_print1('EField components',MT_DBL,elf,3) - | 2 - 275 | call ecce_print1('EField',MT_DBL,elfld,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_property.F... hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -18920,8 +18957,9 @@ 147 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling hnd_property.F... Compiling giaofock.F... +Compiling hnd_giaox.F... +Compiling hnd_hyperfine_zora.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -18946,10 +18984,6 @@ 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... -Compiling hnd_gshift_zora.F... -Compiling hnd_giaox_zora.F... hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -18960,6 +18994,9 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here +Compiling hnd_gshift_zora.F... +Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -18976,9 +19013,9 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling int_giao_1ega.F... Compiling giao_aotomo.F... Compiling hnd_diag.F... +Compiling hnd_spinspin.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -19019,7 +19056,6 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... Compiling hnd_psoten.F... Compiling hnd_dsoten.F... @@ -19055,6 +19091,8 @@ 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling fiao_f1_movecs.F... +Compiling aor_r1_tensor.F... aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -19063,6 +19101,7 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling aor_r1_tensor_giao.F... aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -19071,23 +19110,21 @@ 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... -aoresponse_beta.F:568:58: +aoresponse_beta2.F:452:58: - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call | 2 ...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling aor_r1_tensor_giao.F... -aoresponse_beta2.F:452:58: +Compiling aor_r1_beta.F... +aoresponse_beta.F:568:58: - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call | 2 ...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). hnd_giaox_zora.F:352:60: @@ -19114,6 +19151,7 @@ 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling aor_r1_beta_anl.F... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -19122,11 +19160,10 @@ 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling aor_r1_beta.F... -Compiling aor_r1_beta_anl.F... Compiling giao_b1_movecs.F... Compiling fiao_b1_movecs.F... Compiling get_vecB1.F... +Compiling get_vecF1.F... giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call @@ -19135,6 +19172,18 @@ 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +fiao_b1_movecs.F:217:26: + + 159 | & mt_int, 1,ndata)) call + | 2 +...... + 217 | & mt_log, 1,.true.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling aor_get_fiaoints.F... +Compiling aor_get_giaoints.F... +Compiling aoresponse_giao_rhs.F... +Compiling get_alfaorbeta_reim.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -19159,25 +19208,14 @@ 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling get_vecF1.F... -fiao_b1_movecs.F:217:26: +aoresponse_giao_rhs.F:294:64: - 159 | & mt_int, 1,ndata)) call - | 2 + 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 ...... - 217 | & mt_log, 1,.true.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling aor_get_fiaoints.F... -Compiling aor_get_giaoints.F... -Compiling aoresponse_giao_rhs.F... -Compiling get_alfaorbeta_reim.F... -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... -Compiling localization_driver.F... -Compiling ibo_localization.F... -Compiling pm_localization.F... -Compiling hnd_vec_write.F... + 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -19186,15 +19224,16 @@ 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -aoresponse_giao_rhs.F:294:64: - - 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling CalcPerturbedTDPmat1.F... +Compiling CalcPerturbedTDPmat1_opt.F... +Compiling localization_driver.F... +Compiling ibo_localization.F... +Compiling pm_localization.F... +Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... +Compiling raman_input.F... localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -19211,10 +19250,6 @@ 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... -Compiling raman_input.F... -Compiling raman.F... raman_input.F:93:58: 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) @@ -19223,6 +19258,7 @@ 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling raman.F... Compiling waimfile.F... Compiling hnd_eldmap_grid.F... Compiling prop_moldenfile.F... @@ -19244,6 +19280,22 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling prop_polfromsos.F... +giao_b1_movecs_tools.F:78:60: + + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 +...... + 758 | $ calc_type_save)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +prop_grid.F:38:55: + + 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then + | 2 +...... + 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -19292,22 +19344,22 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -giao_b1_movecs_tools.F:78:60: +task_raman.F:525:51: - 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) - | 1 + 487 | & rmmodes*4, rminfo(1,1))) + | 2 ...... - 758 | $ calc_type_save)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -prop_grid.F:38:55: + 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +task_raman.F:1268:14: - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 + 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + | 2 ...... - 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). + 1268 | $ gamwidth_in)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -19324,22 +19376,6 @@ 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -task_raman.F:525:51: - - 487 | & rmmodes*4, rminfo(1,1))) - | 2 -...... - 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -task_raman.F:1268:14: - - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 - | 2 -...... - 1268 | $ gamwidth_in)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libproperty.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libproperty.a hnd_efgmap.o hnd_efgmap_z4.o hnd_elfmap.o hnd_elpmap.o hnd_eldmap.o hnd_elpiso.o hnd_spind.o hnd_elfcon.o hnd_elfcon_symm.o hnd_mtpcon.o hnd_mtpole.o prop_input.o prop.o prp.o hnd_mulken.o wnbofile.o wefgfile.o whypfile.o wgshiftfile.o wshldfile.o hnd_prp_get_dens.o hnd_prp_vec_read.o hnd_prop_dens_make.o hnd_property.o giaofock.o hnd_giaox.o hnd_hyperfine_zora.o hnd_gshift_zora.o hnd_giaox_zora.o int_giao_1ega.o giao_aotomo.o hnd_diag.o hnd_spinspin.o hnd_sdfc.o hnd_psoten.o hnd_dsoten.o prop_atom.o aoresponse_driver.o aoresponse_driver_new.o int_mpole_1ega.o aoresponse.o aoresponse_beta.o aor_write_roadata.o aoresponse_beta2.o fiao_f1_movecs.o aor_r1_tensor.o aor_r1_tensor_giao.o aor_r1_beta.o aor_r1_beta_anl.o giao_b1_movecs.o fiao_b1_movecs.o get_vecB1.o get_vecF1.o aor_get_fiaoints.o aor_get_giaoints.o aoresponse_giao_rhs.o get_alfaorbeta_reim.o CalcPerturbedTDPmat1.o CalcPerturbedTDPmat1_opt.o localization_driver.o ibo_localization.o pm_localization.o hnd_vec_write.o giao_b1_movecs_tools.o aor_r1_beta_anl_tools.o task_raman.o raman_input.o raman.o waimfile.o hnd_eldmap_grid.o prop_moldenfile.o prop_grid.o prop_polfromsos.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libproperty.a @@ -19430,14 +19466,6 @@ Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... Compiling cosmo_thomson.F... -cosmo_def_radii.F:271:52: - - 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). cosmo_input.F:181:51: 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -19446,6 +19474,14 @@ 181 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +cosmo_def_radii.F:271:52: + + 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -21810,6 +21846,7 @@ Compiling hartree.c... Compiling dirac_exchange.c... Compiling perdew_wang.c... +Compiling perdew_zunger.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -21835,6 +21872,32 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ +teter_parse.c: In function 'teter_parse_': +teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 101 | int argc; + | ^~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ +Compiling vosko.c... +grids.c: In function 'dealloc_Grid': +grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 142 | printf(" address: %lx\n", grid); + | ~~^ ~~~~ + | | | + | | double * + | long unsigned int +grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 147 | printf("%lx ", cur->grid); + | ~~^ ~~~~~~~~~ + | | | + | | double * + | long unsigned int +cpi_parse.c: In function 'cpi_parse_': +cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 99 | int argc,value; + | ^~~~ +carter_parse.c: In function 'carter_parse_': qmmm_parse.c: In function 'qmmm_parse_': qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 93 | int argc; @@ -21842,13 +21905,6 @@ qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ -Compiling perdew_zunger.c... -pauli.c: In function 'R_Pauli_Fixed_E': -pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 365 | node, - | ^~~~ -carter_parse.c: In function 'carter_parse_': -grids.c: In function 'dealloc_Grid': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; | ^~~~ @@ -21858,36 +21914,51 @@ carter_parse.c:89:31: warning: unused variable 'e99' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~ +In file included from pspsolve.c:19: +rpspsolve.c: In function 'rpspsolve_': carter_parse.c:87:14: warning: unused variable 'n' [-Wunused-variable] 87 | int n[10]; | ^ carter_parse.c:86:17: warning: unused variable 'xx' [-Wunused-variable] 86 | double r0,xx; | ^~ +perdew_wang.c: In function 'R_Perdew_Wang': carter_parse.c:86:14: warning: unused variable 'r0' [-Wunused-variable] 86 | double r0,xx; | ^~ +perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] + 46 | double sevensixth; + | ^~~~~~~~~~ carter_parse.c:85:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] 85 | int lmax,locp,lmaxp; | ^~~~~ carter_parse.c:83:22: warning: unused variable 'rmax' [-Wunused-variable] 83 | double drl=0.0,rmax; | ^~~~ +perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 45 | double onesixth; + | ^~~~~~~~ carter_parse.c:82:7: warning: unused variable 'pspl' [-Wunused-variable] 82 | **pspl; | ^~~~ -grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 142 | printf(" address: %lx\n", grid); - | ~~^ ~~~~ - | | | - | | double * - | long unsigned int +rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] + 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); + | ^~~~~~~~ carter_parse.c:81:7: warning: unused variable 'psil' [-Wunused-variable] 81 | **psil, | ^~~~ +rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ carter_parse.c:80:66: warning: unused variable 'sc_drhol' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~~ +rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ carter_parse.c:80:56: warning: unused variable 'sc_drho' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ @@ -21897,18 +21968,22 @@ carter_parse.c:80:37: warning: unused variable 'sc_rho' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~ -grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 147 | printf("%lx ", cur->grid); - | ~~^ ~~~~~~~~~ - | | | - | | double * - | long unsigned int +perdew_zunger.c: In function 'R_Perdew_Zunger': +perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] + 56 | double two_to_onethird; + | ^~~~~~~~~~~~~~~ +perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~ carter_parse.c:80:30: warning: unused variable 'tmp2' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ carter_parse.c:80:24: warning: unused variable 'tmp' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~ +perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~~ carter_parse.c:80:19: warning: unused variable 'rl' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~ @@ -21921,36 +21996,31 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -teter_parse.c: In function 'teter_parse_': -teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 101 | int argc; - | ^~~~ -teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 90 | double r0,xx; - | ^~ -In file included from pspsolve.c:19: -rpspsolve.c: In function 'rpspsolve_': -rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] - 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ -rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ dirac.c: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, | ^~ +zora.c: In function 'R_ZORA': +pauli.c: In function 'R_Pauli_Fixed_E': +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ +pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 365 | node, + | ^~~~ dirac.c: In function 'R_Dirac_Fixed_E': dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ +zora.c: In function 'R_ZORA_Fixed_E': +zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] + 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ +dft.c: In function 'R_Screening_Cut': dirac.c: In function 'R_Dirac_FixedLogDeriv': +dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] + 140 | int k,NN,n0,n1=0; + | ^~ dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, | ^~~~~ @@ -21963,30 +22033,7 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -zora.c: In function 'R_ZORA': -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ -perdew_wang.c: In function 'R_Perdew_Wang': -perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 46 | double sevensixth; - | ^~~~~~~~~~ -perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 45 | double onesixth; - | ^~~~~~~~ -zora.c: In function 'R_ZORA_Fixed_E': -zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] - 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -cpi_parse.c: In function 'cpi_parse_': -cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 99 | int argc,value; - | ^~~~ -dft.c: In function 'R_Screening_Cut': -dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] - 140 | int k,NN,n0,n1=0; - | ^~ -Compiling vosko.c... +Compiling pbe_exchange.c... atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; @@ -21999,25 +22046,8 @@ atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ -Compiling pbe_exchange.c... -perdew_zunger.c: In function 'R_Perdew_Zunger': -perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] - 56 | double two_to_onethird; - | ^~~~~~~~~~~~~~~ -perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; - | ^~~~~~~~ -perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; - | ^~~~~~~~~ Compiling pbe_correlation.c... Compiling revpbe_exchange.c... -Compiling revpbe_correlation.c... -Compiling becke_exchange.c... -Compiling lyp_correlation.c... -Compiling hamann.c... -Compiling troullier.c... -Compiling xpansion.c... vosko.c: In function 'R_Vosko': vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; @@ -22028,7 +22058,13 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling gaussj.c... +Compiling revpbe_correlation.c... +Compiling becke_exchange.c... +pbe_exchange.c: In function 'R_PBE96_Exchange': +pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ +Compiling lyp_correlation.c... pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 50 | double sevensixth; @@ -22036,21 +22072,16 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -pbe_exchange.c: In function 'R_PBE96_Exchange': -pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -lyp_correlation.c: In function 'R_LYP_Correlation': -lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] - 37 | double norm; - | ^~~~ -lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] - 27 | double smallnumber; - | ^~~~~~~~~~~ +Compiling hamann.c... +Compiling troullier.c... +Compiling xpansion.c... revpbe_exchange.c: In function 'R_revPBE_Exchange': revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ +Compiling gaussj.c... +Compiling vanderbilt.c... +Compiling xpansion2.c... revpbe_correlation.c: In function 'R_revPBE_Correlation': revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 52 | double sevensixth; @@ -22058,10 +22089,6 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -Compiling vanderbilt.c... -Compiling xpansion2.c... -Compiling psp1d.c... -Compiling generate_rho_semicore.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; @@ -22096,15 +22123,20 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +Compiling psp1d.c... +Compiling generate_rho_semicore.c... Compiling debug.c... Compiling rhamann.c... -troullier.c: In function 'solve_Troullier': -troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 191 | double al,amesh,rmax,Zion; - | ^~~~~ Compiling rtroullier.c... -Compiling rpsp.c... Making all in paw_atom +Compiling rpsp.c... +lyp_correlation.c: In function 'R_LYP_Correlation': +lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] + 37 | double norm; + | ^~~~ +lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] + 27 | double smallnumber; + | ^~~~~~~~~~~ xpansion2.c: In function 'dp_xpansion2': xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; @@ -22125,14 +22157,10 @@ vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; | ^~~~~ -rhamann.c: In function 'Suggested_Param_RelHamann': -rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] - 50 | int p, npsps, itmp; - | ^~~~ -rtroullier.c: In function 'solve_RelTroullier': -rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 173 | double al, amesh, rmax, Zion; - | ^~~~~ +troullier.c: In function 'solve_Troullier': +troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 191 | double al,amesh,rmax,Zion; + | ^~~~~ rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -22150,6 +22178,14 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +rtroullier.c: In function 'solve_RelTroullier': +rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 173 | double al, amesh, rmax, Zion; + | ^~~~~ +rhamann.c: In function 'Suggested_Param_RelHamann': +rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] + 50 | int p, npsps, itmp; + | ^~~~ Compiling paw_atom_driver.c... Compiling paw_atom.c... Compiling paw_basis.c... @@ -22172,17 +22208,15 @@ Compiling paw_error_function.c... Compiling paw_get_inverse.c... Compiling paw_my_constants.c... +Compiling paw_utilities.c... paw_scattering.c: In function 'paw_solve_paw_scattering': paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 110 | int Ngrid; | ^~~~~ -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ +paw_atom.c: In function 'paw_init_paw_atom': +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); @@ -22250,9 +22284,13 @@ paw_atom_driver.c:91:19: warning: unused variable 'locp' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~ +paw_basis.c: In function 'paw_init_paw_basis': paw_atom_driver.c:91:14: warning: unused variable 'lmax' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~ +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ paw_atom_driver.c:89:18: warning: unused variable 'rmax' [-Wunused-variable] 89 | double drl,rmax; | ^~~~ @@ -22322,17 +22360,9 @@ paw_atom_driver.c:80:12: warning: unused variable 'over_fourpi' [-Wunused-variable] 80 | double over_fourpi; | ^~~~~~~~~~~ -paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:79:20: warning: unused variable 'zion' [-Wunused-variable] 79 | double zatom,zion; /* local psp parameters */ | ^~~~ -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ -paw_basis.c: In function 'paw_init_paw_basis': -paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 116 | double *rgrid; - | ^~~~~ paw_atom_driver.c:79:14: warning: unused variable 'zatom' [-Wunused-variable] 79 | double zatom,zion; /* local psp parameters */ | ^~~~~ @@ -22345,19 +22375,11 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling paw_utilities.c... -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ paw_basis.c: In function 'paw_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; | ^~~~~~~ +Compiling paw_output.c... paw_basis.c: In function 'paw_generate_projectors_blochl': paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; @@ -22365,11 +22387,25 @@ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ paw_basis.c: In function 'paw_scattering_test': paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ -Compiling paw_output.c... +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ Compiling paw_sdir.c... Compiling paw_my_memory.c... paw_output.c: In function 'paw_generate_basis_file': @@ -22456,6 +22492,7 @@ Compiling v_psi_filefind.F... Compiling getfilling.F... Compiling CIF_write.F... +Compiling densityofstates.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -22463,11 +22500,11 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling densityofstates.F... Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... Compiling cellgeometry.F... +Compiling cpsi_data.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -22476,7 +22513,6 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling cpsi_data.F... Compiling psi_data.F... Compiling butter.F... Compiling print_elapsed_time.F... @@ -22485,8 +22521,6 @@ Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... -Compiling nwpw_kbpp_ray.F... -Compiling nwpw_talker.c... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -22495,9 +22529,12 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling nwpw_kbpp_ray.F... +Compiling nwpw_talker.c... Compiling nwpw_expression.F... Compiling nwpw_emachine.c... Compiling BA_memory.F... +Compiling btdb.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -22514,10 +22551,7 @@ nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 250 | int sock = 0, valread; | ^~~~~~~ -Compiling btdb.F... Compiling beom.F... -Compiling task_paulsmatrix.F... -Compiling nwpw_cosmo.F... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -22542,6 +22576,7 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling task_paulsmatrix.F... nwpw_emachine.c: In function 'nwpw_gencode': nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; @@ -22549,20 +22584,21 @@ nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; | ^~~~ +Compiling nwpw_cosmo.F... nwpw_emachine.c: In function 'nwpw_emachine': nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ -Compiling nwpw_born.F... nwpw_emachine.c: In function 'nwpw_fmachine': nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ -Compiling nwpw_cdft.F... nwpw_emachine.c: In function 'nwpw_emachine_parse_': nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ +Compiling nwpw_born.F... +Compiling nwpw_cdft.F... Compiling nwpw_fftpack3d.F... nwpw_fftpack3d.F:246:21: @@ -22636,16 +22672,6 @@ 65 | > nion,dbl_mb(qcdft(1)))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling nwpw_gaunt.F... -Compiling nwpw_compcharge.F... -Compiling nwpw_gintegrals3.F... -Compiling nwpw_xc.F... -Compiling nwpw_vosko.F... -Compiling nwpw_gga.F... -Compiling nwpw_SpecialKummer.F... -Compiling nwpw_GaussBessel.F... -Compiling nwpw_WGaussian.F... -Compiling nwpw_gauss_weights.F... nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -22710,6 +22736,16 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling nwpw_gaunt.F... +Compiling nwpw_compcharge.F... +Compiling nwpw_gintegrals3.F... +Compiling nwpw_xc.F... +Compiling nwpw_vosko.F... +Compiling nwpw_gga.F... +Compiling nwpw_SpecialKummer.F... +Compiling nwpw_GaussBessel.F... +Compiling nwpw_WGaussian.F... +Compiling nwpw_gauss_weights.F... nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -24133,6 +24169,7 @@ Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... +Compiling nwpwxc_c_b97.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -24140,7 +24177,9 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ -Compiling nwpwxc_c_b97.F... +Compiling nwpwxc_xc_kt1.F... +Compiling nwpwxc_c_spbe.F... +Compiling nwpwxc_x_ssbD_1.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -24226,17 +24265,8 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_xc_kt1.F... -Compiling nwpwxc_c_spbe.F... -Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] Compiling nwpwxc_c_perdew86.F... -Compiling nwpwxc_x_pw91.F... nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -24249,8 +24279,14 @@ nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here 553 | double Gec_b0_rb,Gec_b0_rbrb; | ^~~~~~~~~ +Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh @@ -24369,8 +24405,8 @@ Compiling geodesic2.F... Compiling Grassman.F... Compiling psi_dmatrix.F... -Compiling psi_write.F... Compiling psi_read.F... +Compiling psi_write.F... Compiling rho_write.F... Compiling rho_read.F... Compiling v_psi_read.F... @@ -24382,11 +24418,12 @@ Compiling psi_read_filename.F... Compiling polarizability.F... Compiling berry_phase_pol.F... -v_psi_write.F:101:26: +Compiling rho_symmetrizer.F... +rho_write.F:90:26: - 100 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 - 101 | call iwrite(6,nfft,3) + 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:89:22: @@ -24420,83 +24457,20 @@ 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: +v_psi_write.F:101:26: 100 | call iwrite(6,version,1) | 2 -...... - 104 | call iwrite(6,ne,2) + 101 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:76:22: - - 75 | call iread(5,version,1) - | 2 - 76 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:79:22: - - 75 | call iread(5,version,1) - | 2 -...... - 79 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:87:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 86 | msglen = 3 - 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:93:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:235:25: - - 75 | call iread(5,version,1) - | 2 -...... - 235 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:238:25: - - 75 | call iread(5,version,1) - | 2 -...... - 238 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_write.F:90:26: +v_psi_write.F:104:26: - 89 | call iwrite(6,version,1) + 100 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:259:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 ...... - 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:265:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 + 104 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_read.F:82:25: @@ -24513,6 +24487,14 @@ 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_new.F:138:42: + + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 +...... + 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -24560,7 +24542,69 @@ 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_symmetrizer.F... +psi_read_filename.F:76:22: + + 75 | call iread(5,version,1) + | 2 + 76 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:79:22: + + 75 | call iread(5,version,1) + | 2 +...... + 79 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:87:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 86 | msglen = 3 + 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:93:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:235:25: + + 75 | call iread(5,version,1) + | 2 +...... + 235 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:238:25: + + 75 | call iread(5,version,1) + | 2 +...... + 238 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:259:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:265:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -24577,14 +24621,6 @@ 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_new.F:138:42: - - 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) - | 2 -...... - 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). psi_write.F:105:26: 104 | call iwrite(6,version,1) @@ -25253,8 +25289,8 @@ Compiling nwpw_meta_gga.F... Compiling pbe96.f... Compiling pbesol.f... -Compiling revpbe.f... Compiling blyp.f... +Compiling revpbe.f... Compiling b3lyp.F... Compiling bnl2007_x.F... Compiling hsepbe.F... @@ -25265,6 +25301,7 @@ Compiling scan.f... Compiling r2scan.f... Compiling pw91c.f... +Compiling pbe96x.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -25281,7 +25318,6 @@ 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling pbe96x.f... Compiling pbe96c.f... Compiling m06.f... Compiling m06-l.f... @@ -26195,20 +26231,20 @@ 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:111:25: +pspw_lmbfgs3.F:93:25: - 99 | > dbl_mb(ss(1)), + 86 | > dbl_mb(ss(1)), | 2 ...... - 111 | > s, + 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs3.F:93:25: +pspw_lmbfgs.F:111:25: - 86 | > dbl_mb(ss(1)), + 99 | > dbl_mb(ss(1)), | 2 ...... - 93 | > s, + 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:116:39: @@ -26387,6 +26423,7 @@ Compiling kbpp_orb.F... Compiling integrate_kbpp_orb.F... Compiling integrate_pawppv1.F... +Compiling integrate_paw_ray.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -26395,6 +26432,93 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +kbppv3-stress.F:100:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +kbppv3-stress.F:104:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3-stress.F:322:23: + + 321 | call iwrite(2,version,1) + | 2 + 322 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_formatter.F:78:33: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 78 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +psp_formatter.F:98:58: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:121:27: + + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +hghppv1.F:359:23: + + 357 | call iwrite(2,psp_type,1) + | 2 + 358 | call iwrite(2,version,1) + 359 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:362:23: + + 360 | call dwrite(2,unita,9) + | 2 + 361 | call cwrite(2,atom,2) + 362 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:363:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 363 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:380:41: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 380 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:382:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 382 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26499,92 +26623,44 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3-stress.F:100:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -kbppv3-stress.F:104:27: +kbpp_orb.F:103:48: - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 + 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 ...... - 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:322:23: - - 321 | call iwrite(2,version,1) - | 2 - 322 | call iwrite(2,ngrid,3) - | 1 + 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:121:27: - - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -hghppv1.F:359:23: +kbpp_orb.F:275:23: - 357 | call iwrite(2,psp_type,1) + 274 | call iwrite(2,version,1) | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) + 275 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:362:23: - - 360 | call dwrite(2,unita,9) - | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:363:23: +kbpp_orb.F:280:23: - 360 | call dwrite(2,unita,9) + 276 | call dwrite(2,unita,9) | 2 ...... - 363 | call dwrite(2,zv,1) + 280 | call dwrite(2,rcut,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:380:41: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: +kbpp_orb.F:281:23: - 360 | call dwrite(2,unita,9) + 276 | call dwrite(2,unita,9) | 2 ...... - 382 | call dwrite(2,rcore,1) + 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_formatter.F:78:33: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -psp_formatter.F:98:58: +kbppv3.F:110:48: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 ...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 + 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp_stress_formatter.F:79:33: @@ -26594,22 +26670,6 @@ 79 | > mt_dbl,1,rlocal) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -psp_stress_formatter.F:108:58: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:110:48: - - 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:371:23: 369 | call iwrite(2,psp_type,1) @@ -26618,6 +26678,14 @@ 371 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_stress_formatter.F:108:58: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:374:23: 372 | call dwrite(2,unita,9) @@ -26626,14 +26694,6 @@ 374 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_orb.F:103:48: - - 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:375:23: 372 | call dwrite(2,unita,9) @@ -26658,30 +26718,6 @@ 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_orb.F:275:23: - - 274 | call iwrite(2,version,1) - | 2 - 275 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_orb.F:280:23: - - 276 | call dwrite(2,unita,9) - | 2 -...... - 280 | call dwrite(2,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_orb.F:281:23: - - 276 | call dwrite(2,unita,9) - | 2 -...... - 281 | call dwrite(2,lmbda,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_paw_ray.F... Compiling kbppv3d.F... kbppv3d.F:431:23: @@ -26725,7 +26761,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling kbppv3d_stress.F... Compiling integrate_kbppv3d.f... -Compiling integrate_d_stress.F... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -26749,10 +26784,10 @@ 321 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... -Compiling kbppv3e_stress.F... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26809,8 +26844,8 @@ 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3e_stress.F... Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26834,6 +26869,7 @@ 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e_new.f... Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... @@ -26864,28 +26900,13 @@ Compiling pspw_wannier2.F... Compiling pspw_translate.F... Compiling expand_cell.F... -wvfnc_init_input.F:244:43: - - 234 | > mt_int,1,nup)) - | 2 -...... - 244 | > mt_int,(4*nup+1),up_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:249:45: - - 234 | > mt_int,1,nup)) - | 2 -...... - 249 | > mt_int,(4*ndown+1),down_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:254:35: +Compiling wvfnc_expand_cell.F... +v_wvfnc_init_input.F:154:35: - 234 | > mt_int,1,nup)) + 144 | > mt_int,1,nup)) | 2 ...... - 254 | > mt_log,1,restricted)) + 154 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). wvfnc_reformat.F:67:19: @@ -26910,13 +26931,6 @@ 82 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:63:19: - - 62 | call iread(5,version,1) - | 2 - 63 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:85:20: 81 | call iwrite(6,version,1) @@ -26933,21 +26947,6 @@ 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:66:19: - - 62 | call iread(5,version,1) - | 2 -...... - 66 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:76:20: - - 75 | call iwrite(6,version,1) - | 2 - 76 | call iwrite(6,dngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:123:24: 83 | call dwrite(6,unita2,9) @@ -26956,38 +26955,37 @@ 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:79:20: +wvfnc_init.F:56:57: - 75 | call iwrite(6,version,1) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 79 | call iwrite(6,ne,2) + 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +wvfnc_init.F:115:20: + + 114 | call iwrite(6,version,1) + | 2 + 115 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:109:23: +wvfnc_init.F:118:20: - 64 | call dread(5,unita,9) - | 2 + 114 | call iwrite(6,version,1) + | 2 ...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:116:24: + 118 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_init.F:141:22: - 77 | call dwrite(6,unita,9) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init_input.F:154:35: - - 144 | > mt_int,1,nup)) - | 2 -...... - 154 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). v_wvfnc_new.F:60:20: 59 | call iwrite(6,version,1) @@ -27011,52 +27009,52 @@ 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_init.F:56:57: +v_wvfnc_init.F:46:59: - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) - | 1 + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -wvfnc_convert_restricted.F:60:19: - - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:115:20: +v_wvfnc_init.F:90:20: - 114 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 - 115 | call iwrite(6,ngrid,3) + 90 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: +v_wvfnc_init.F:93:20: - 114 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 ...... - 118 | call iwrite(6,ne,2) + 93 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:63:19: +wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) | 2 -...... - 63 | call iread(5,ne,2) + 60 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: +v_wvfnc_init.F:103:22: - 116 | call dwrite(6,unita,9) + 91 | call dwrite(6,unita,9) | 2 ...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_convert_restricted.F:63:19: + + 59 | call iread(5,version,1) + | 2 +...... + 63 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:78:20: 77 | call iwrite(6,version,1) @@ -27088,14 +27086,6 @@ 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). wvfnc_convert_restricted.F:115:19: 59 | call iread(5,version,1) @@ -27104,13 +27094,6 @@ 115 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:90:20: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:118:19: 59 | call iread(5,version,1) @@ -27119,14 +27102,30 @@ 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: +wvfnc_init_input.F:244:43: - 89 | call iwrite(6,version,1) - | 2 + 234 | > mt_int,1,nup)) + | 2 ...... - 93 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 244 | > mt_int,(4*nup+1),up_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:249:45: + + 234 | > mt_int,1,nup)) + | 2 +...... + 249 | > mt_int,(4*ndown+1),down_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:254:35: + + 234 | > mt_int,1,nup)) + | 2 +...... + 254 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). wvfnc_ionize.F:84:19: 83 | call iread(5,version,1) @@ -27134,14 +27133,6 @@ 84 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: - - 91 | call dwrite(6,unita,9) - | 2 -...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_ionize.F:87:19: 83 | call iread(5,version,1) @@ -27181,6 +27172,52 @@ 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:63:19: + + 62 | call iread(5,version,1) + | 2 + 63 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:66:19: + + 62 | call iread(5,version,1) + | 2 +...... + 66 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:76:20: + + 75 | call iwrite(6,version,1) + | 2 + 76 | call iwrite(6,dngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:79:20: + + 75 | call iwrite(6,version,1) + | 2 +...... + 79 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:109:23: + + 64 | call dread(5,unita,9) + | 2 +...... + 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:116:24: + + 77 | call dwrite(6,unita,9) + | 2 +...... + 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -27346,33 +27383,6 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_wannier2.F:236:28: - - 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), - | 2 -...... - 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_wannier2.F:237:28: - - 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 2 -...... - 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling wvfnc_expand_cell.F... -Compiling band_reformat_c_wvfnc.F... -Compiling makenodefunctions.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -27419,27 +27429,32 @@ 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -makenodefunctions.F:113:72: - - 113 | call psi_derivative_f(itype,gx,gy,gz,psir) - | 1 -Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) -makenodefunctions.F:133:28: +pspw_wannier2.F:236:28: - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 + 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), + | 2 ...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) + 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -makenodefunctions.F:133:33: +pspw_wannier2.F:237:28: - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 + 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) + | 2 ...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 + 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +expand_cell.F:51:44: + + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 2 +...... + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling band_reformat_c_wvfnc.F... +Compiling makenodefunctions.F... band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -27550,6 +27565,27 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +makenodefunctions.F:113:72: + + 113 | call psi_derivative_f(itype,gx,gy,gz,psir) + | 1 +Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) +makenodefunctions.F:133:28: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +makenodefunctions.F:133:33: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a wvfnc_init_input.o wvfnc_init.o wvfnc_new.o wvfnc_expander_input.o wvfnc_expander.o wvfnc_reformat.o wvfnc_ionize.o wvfnc_adjust.o wvfnc_convert_restricted.o v_wvfnc_init_input.o v_wvfnc_init.o v_wvfnc_new.o pspw_wannier_input.o pspw_wannier.o silvestrelli_overlap.o silvestrelli_minimize.o pspw_wannier_old.o silvestrelli_overlap_old.o silvestrelli_minimize_old.o pspw_wannier2.o pspw_translate.o expand_cell.o wvfnc_expand_cell.o band_reformat_c_wvfnc.o makenodefunctions.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a @@ -27567,12 +27603,12 @@ Compiling psi_lmbda2.f... Compiling psi_lmbda3.f... Compiling psi_lmbda_omp.F... -Compiling fei_output.F... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] +Compiling fei_output.F... Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... @@ -27601,22 +27637,14 @@ 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -inner_loop_md.F:465:27: - - 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 -...... - 465 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop_md.F:531:30: +cpmd_input.F:172:54: - 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 + 155 | > geometry_optimize) + | 2 ...... - 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). + 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -27633,14 +27661,22 @@ 148 | call nwpw_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -cpmd_input.F:172:54: +inner_loop_md.F:465:27: - 155 | > geometry_optimize) - | 2 + 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + | 2 ...... - 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). + 465 | > dcpl_mb(tmp1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +inner_loop_md.F:531:30: + + 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + | 2 +...... + 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -27723,6 +27759,7 @@ Compiling bfgsminimize2.F... Compiling bfgsminimize3.F... Compiling bfgsminimizeABC.F... +Compiling bybminimize0.F... pspw_energy.F:65:51: 49 | > runme)) @@ -27739,6 +27776,7 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling bybminimize.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -27747,9 +27785,8 @@ 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling bybminimize0.F... -Compiling bybminimize.F... Compiling bybminimize2.F... +Compiling sdminimize.F... mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -27774,6 +27811,7 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling nominimize.F... cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -27830,7 +27868,7 @@ 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling sdminimize.F... +Compiling md_energy.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -27863,7 +27901,6 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling nominimize.F... cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -27896,7 +27933,6 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling md_energy.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -29458,6 +29494,22 @@ 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_inner_loop.F:603:41: + + 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 + | 2 +...... + 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_inner_loop.F:675:25: + + 376 | > dcpl_mb(dng(1)), + | 2 +...... + 675 | > dn_cmp_smooth, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:331:32: 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) @@ -29514,22 +29566,6 @@ 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:603:41: - - 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 - | 2 -...... - 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:675:25: - - 376 | > dcpl_mb(dng(1)), - | 2 -...... - 675 | > dn_cmp_smooth, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:722:23: 387 | > dcpl_mb(dng(1)), @@ -29720,13 +29756,13 @@ Compiling c_cgminimize.F... Compiling c_cgminimize2.F... Compiling c_cgminimizeABC.F... -Compiling c_bfgsminimizeABC.F... Compiling c_bfgsminimize.F... +Compiling c_bfgsminimizeABC.F... Compiling c_bybminimize0.F... -Compiling c_bybminimize2.F... Compiling c_bybminimize.F... -Compiling c_sdminimize.F... +Compiling c_bybminimize2.F... Compiling c_nominimize.F... +Compiling c_sdminimize.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -29944,8 +29980,8 @@ Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... Compiling kbpp_band_ray.F... -Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_local_new.F... +Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_nonlocal_new.F... Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... @@ -29957,6 +29993,7 @@ Compiling HGH_band_local.F... Compiling HGH_band_nonlocal.F... Compiling Tesseral_band.F... +Compiling Spherical_band.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -30050,12 +30087,7 @@ 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling Spherical_band.F... Compiling hghpp_band.F... -Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... -Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling integrate_kbpp_e_band_nonlocal_new.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -30080,22 +30112,6 @@ 377 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghpp_band.F:378:23: 375 | call dwrite(2,unita,9) @@ -30112,38 +30128,6 @@ 395 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghpp_band.F:472:25: 375 | call dwrite(2,unita,9) @@ -30152,6 +30136,12 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling rkbpp_band.F... +Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_nonlocal.F... +Compiling integrate_kbpp_e_band_nonlocal_new.F... +Compiling integrate_kbpp_e_band_local.F... +Compiling integrate_kbpp_e_band_local_new.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -30183,7 +30173,6 @@ 341 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_e_band_local.F... rkbpp_band.F:344:22: 342 | call dwrite(2,unita,9) @@ -30216,7 +30205,54 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling integrate_kbpp_e_band_local_new.F... +kbpp_e_band.F:125:48: + + 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:126:49: + + 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:386:23: + + 384 | call iwrite(2,psp_type,1) + | 2 + 385 | call iwrite(2,version,1) + 386 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:389:23: + + 387 | call dwrite(2,unita,9) + | 2 + 388 | call cwrite(2,atom,2) + 389 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:390:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 390 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:405:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 405 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... Compiling integrate_kbpp_e_band_stress_local.F... @@ -30618,6 +30654,14 @@ 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_semicore.F:459:32: + + 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) + | 2 +...... + 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -30650,14 +30694,6 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -31057,6 +31093,21 @@ 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_read.F:87:25: + + 86 | call iread(5,version,1) + | 2 + 87 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_read.F:110:56: + + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) @@ -31072,21 +31123,22 @@ 101 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_read.F:87:25: +BGrsm.F:113:34: - 86 | call iread(5,version,1) - | 2 - 87 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_read.F:110:56: + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: - 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 ...... - 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 138 | call ycopy(nsize,A,1,C,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -31126,22 +31178,6 @@ 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 138 | call ycopy(nsize,A,1,C,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_write.F:108:26: 107 | call iwrite(6,version,1) @@ -32103,8 +32139,8 @@ Compiling scftf1.F... Compiling dcfti1.F... Compiling scfti1.F... -Compiling spssb.F... Compiling dpssb.F... +Compiling spssb.F... Compiling dpssb2.F... Compiling spssb2.F... Compiling dpssb3.F... @@ -32113,6 +32149,7 @@ Compiling spssb4.F... Compiling dpssb5.F... Compiling spssb5.F... +Compiling dpssf.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -32273,12 +32310,12 @@ 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf.F... Compiling spssf.F... Compiling dpssf2.F... Compiling spssf2.F... Compiling dpssf3.F... Compiling spssf3.F... +Compiling dpssf4.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -32327,13 +32364,6 @@ 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf4.F... -Compiling spssf4.F... -Compiling dpssf5.F... -Compiling spssf5.F... -Compiling drfftb.F... -Compiling srfftb.F... -Compiling drfftf.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -32382,7 +32412,10 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling srfftf.F... +Compiling spssf4.F... +Compiling dpssf5.F... +Compiling spssf5.F... +Compiling drfftb.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -32447,6 +32480,9 @@ 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling srfftb.F... +Compiling drfftf.F... +Compiling srfftf.F... Compiling drffti.F... Compiling srffti.F... Compiling drftb1.F... @@ -32459,6 +32495,8 @@ Compiling sradb2.F... Compiling dradb3.F... Compiling sradb3.F... +Compiling dradb4.F... +Compiling sradb4.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -32507,9 +32545,6 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb4.F... -Compiling sradb4.F... -Compiling dradb5.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -32526,6 +32561,7 @@ 55 | ch(1+i*2,k,2) = wa1(i*2-1)*ci2 + wa1(i*2)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradb5.F... dradb4.F:56:44: 37 | do i = 1, ((ido - 1)/2) @@ -32629,21 +32665,7 @@ Compiling sradf2.F... Compiling dradf3.F... Compiling sradf3.F... -dradf2.F:29:44: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf2.F:30:46: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradf4.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -32675,10 +32697,22 @@ 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf4.F... Compiling sradf4.F... -Compiling dradf5.F... -Compiling sradf5.F... +dradf2.F:29:44: + + 28 | do i = 1, ((ido - 1)/2) + | 2 + 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradf2.F:30:46: + + 28 | do i = 1, ((ido - 1)/2) + | 2 + 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -32726,6 +32760,8 @@ 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradf5.F... +Compiling sradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -32733,6 +32769,7 @@ 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradfg.F... dradf5.F:42:46: 40 | do i = 1, ((ido - 1)/2) @@ -32789,7 +32826,6 @@ 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradfg.F... Compiling sradfg.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.a dcfftb.o scfftb.o dcfftf.o scfftf.o dcffti.o scffti.o dcftb1.o scftb1.o dcftf1.o scftf1.o dcfti1.o scfti1.o dpssb.o spssb.o dpssb2.o spssb2.o dpssb3.o spssb3.o dpssb4.o spssb4.o dpssb5.o spssb5.o dpssf.o spssf.o dpssf2.o spssf2.o dpssf3.o spssf3.o dpssf4.o spssf4.o dpssf5.o spssf5.o drfftb.o srfftb.o drfftf.o srfftf.o drffti.o srffti.o drftb1.o srftb1.o drftf1.o srftf1.o drfti1.o srfti1.o dradb2.o sradb2.o dradb3.o sradb3.o dradb4.o sradb4.o dradb5.o sradb5.o dradbg.o sradbg.o dradf2.o sradf2.o dradf3.o sradf3.o dradf4.o sradf4.o dradf5.o sradf5.o dradfg.o sradfg.o @@ -32868,6 +32904,9 @@ Compiling ana_select.F... Compiling ana_sizref.F... Compiling ana_tag.F... +Compiling ana_task.F... +Compiling ana_torsion.F... +Compiling ana_wtfram.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -32883,24 +32922,6 @@ 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ana_task.F... -ana_rdfram.F:194:29: - - 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling ana_torsion.F... -ana_pltgrd.F:159:29: - - 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 - 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) - 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling ana_wtfram.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -32908,7 +32929,6 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_wthdr.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -32917,7 +32937,23 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling ana_wthdr.F... +ana_rdfram.F:194:29: + + 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling ana_wrtpdb.F... +ana_pltgrd.F:159:29: + + 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 + 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) + 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling ana_wrtxyz.F... Compiling ana_xaver.F... Compiling ana_covar.F... @@ -33546,30 +33582,31 @@ Compiling drdy_input.F... Compiling Input_for_drdy.F... Compiling drdy_synch.F... -Compiling rgener.F... Compiling read_drdy_rtdb.F... +Compiling rgener.F... Compiling ratoms.F... Compiling rstat.F... Compiling rpath.F... -Compiling rgsad.F... Compiling rgeom.F... Compiling rphwrt.F... +Compiling rgsad.F... Compiling drdy_sort.F... Compiling react.F... Compiling potset_nwchem.F... -Compiling trans.F... Compiling tranf.F... -Compiling drdy_center.F... -Compiling rotx.F... +Compiling trans.F... Compiling moiten.F... Compiling pot2.F... Compiling rotmat.F... +Compiling drdy_center.F... +Compiling rotx.F... Compiling rotg.F... Compiling rotf.F... Compiling restor.F... Compiling drdy_nwc_get.F... -Compiling saddle.F... Compiling react2.F... +Compiling saddle.F... +Compiling setpth.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -33578,7 +33615,6 @@ 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling setpth.F... Compiling diagf.F... Compiling pmlqsp.F... Compiling mxlneq.F... @@ -33600,14 +33636,6 @@ Compiling sumout.F... Compiling wfiles.F... Compiling nwc_gen.F... -drdy_nwc_get.F:24:55: - - 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) - | 2 -...... - 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -33624,6 +33652,14 @@ 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +drdy_nwc_get.F:24:55: + + 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) + | 2 +...... + 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdrdy.a @@ -33702,18 +33738,19 @@ Compiling task_qmmm_energy.F... Compiling qmmm_main.F... Compiling qmmm_check_forces.F... -Compiling qmmm_esp.F... Compiling qmmm_bq.F... -Compiling qmmm_geom.F... +Compiling qmmm_esp.F... Compiling qmmm_cons.F... -Compiling qmmm_bq_data.F... +Compiling qmmm_geom.F... Compiling task_qmmm_optimize.F... +Compiling qmmm_bq_data.F... Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... Compiling mm_utils.F... Compiling qmmm_input.F... Compiling qmmm_pes.F... Compiling qmmm_property.F... +Compiling task_qmmm_fep.F... qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -33722,7 +33759,7 @@ 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.F... qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -33757,7 +33794,6 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling task_qmmm_abc.F... qmmm_pes.F:112:28: 104 | + 1,ncycles)) @@ -33766,6 +33802,22 @@ 112 | + 2,rb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +task_qmmm_dynamics.F:110:28: + + 102 | > mt_int,1,nregion)) + | 2 +...... + 110 | $ 1, oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +task_qmmm_dynamics.F:44:57: + + 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 265 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -33803,22 +33855,6 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -task_qmmm_dynamics.F:110:28: - - 102 | > mt_int,1,nregion)) - | 2 -...... - 110 | $ 1, oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -task_qmmm_dynamics.F:44:57: - - 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 265 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -33827,6 +33863,38 @@ 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +task_qmmm_fep.F:1000:58: + + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 +...... + 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +task_qmmm_fep.F:326:56: + + 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + | 1 +...... + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_fep.F:60:32: + + 60 | > mt_int,1,nregion)) + | 1 +...... + 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_qmmm_fep.F:147:56: + + 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + | 1 +...... + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -33867,6 +33935,38 @@ 605 | > mt_dbl,n,dbl_mb(i_epot))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_qmmm_abc.F:355:34: + + 250 | > mt_dbl,1,eref)) then + | 2 +...... + 355 | $ mt_log,1,oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +task_qmmm_abc.F:369:62: + + 268 | > mt_dbl,1,eref)) + | 2 +...... + 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +task_qmmm_abc.F:119:11: + + 119 | > fn, + | 1 +...... + 295 | call ga_brdcst(msg_qmmm_misc,ostatus, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +qmmm_cons.F:230:28: + + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 +...... + 230 | + mt_int,nr,int_mb(i_ires))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -33891,38 +33991,6 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -task_qmmm_fep.F:1000:58: - - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -...... - 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -task_qmmm_fep.F:326:56: - - 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_fep.F:60:32: - - 60 | > mt_int,1,nregion)) - | 1 -...... - 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_qmmm_fep.F:147:56: - - 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -33939,14 +34007,6 @@ 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -qmmm_cons.F:230:28: - - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 -...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -33965,30 +34025,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -task_qmmm_abc.F:355:34: - - 250 | > mt_dbl,1,eref)) then - | 2 -...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -task_qmmm_abc.F:369:62: - - 268 | > mt_dbl,1,eref)) - | 2 -...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -task_qmmm_abc.F:119:11: - - 119 | > fn, - | 1 -...... - 295 | call ga_brdcst(msg_qmmm_misc,ostatus, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -34215,8 +34251,8 @@ Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... Compiling qmd_geom_store.F... -Compiling qmd_kinetic.F... Compiling qmd_thermostat.F... +Compiling qmd_kinetic.F... Compiling qmd_write_trj.F... Compiling qmd_write_rst.F... Compiling qmd_ran1.F... @@ -34227,6 +34263,7 @@ Compiling qmd_read_rst.F... Compiling qmd_gamdev.F... Compiling qmd_sumno.F... +Compiling qmd_fix_momentum.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34280,6 +34317,7 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_freeze_inactive.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34290,20 +34328,16 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_cavity.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmd_main.F:109:52: - - 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) - | 2 - 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) - 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_fix_momentum.F... +Compiling qmd_energy.F... +Compiling qmd_coup.F... +Compiling qmd_move_civecs.F... +Compiling qmd_elec_prop.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34319,7 +34353,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_freeze_inactive.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34335,9 +34368,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_cavity.F... -Compiling qmd_energy.F... -Compiling qmd_coup.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34352,12 +34382,23 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 -Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_tdks_enmo.F... +Compiling qmd_tddft_enmo.F... +Compiling qmd_namd_init.F... +qmd_init.F:86:55: + + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 -Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34368,11 +34409,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_move_civecs.F... -Compiling qmd_elec_prop.F... -Compiling qmd_tdks_enmo.F... -Compiling qmd_tddft_enmo.F... -Compiling qmd_namd_init.F... qmd_driver.F:135:55: 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -34396,14 +34432,14 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmd_init.F:86:55: +qmd_input.F:67:55: - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 + 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) + | 2 ...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34414,11 +34450,27 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmd_input.F:406:52: + + 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then + | 2 +...... + 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmd_main.F:109:52: + + 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) + | 2 + 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) + 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34465,24 +34517,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmd_input.F:67:55: - - 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) - | 2 -...... - 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -qmd_input.F:406:52: - - 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then - | 2 -...... - 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling qmd_set_den.F... -Compiling qmd_coords_vels.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34498,6 +34532,7 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_set_den.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34513,16 +34548,18 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_coords_vels.F... Compiling qmd_civecs_read.F... Compiling qmd_property.F... -qmd_namd_init.F:72:49: +Compiling qmd_ext.F... +qmd_tdks_enmo.F:302:49: - 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 + 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) + | 2 ...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34538,14 +34575,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmd_tdks_enmo.F:302:49: - - 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) - | 2 -...... - 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). qmd_tdks_enmo.F:43:51: 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) @@ -34599,6 +34628,14 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmd_namd_init.F:72:49: + + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34614,15 +34651,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_ext.F... -qmd_namd_input.F:46:52: - - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34688,14 +34716,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmd_tddft_enmo.F:70:50: - - 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) - | 1 -...... - 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34731,6 +34751,14 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmd_namd_input.F:46:52: + + 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34766,6 +34794,14 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmd_tddft_enmo.F:70:50: + + 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) + | 1 +...... + 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -35105,12 +35141,12 @@ Compiling tce_filename.F... Compiling createfile.F... Compiling deletefile.F... -Compiling reconcilefile.F... Compiling dratoga.F... +Compiling reconcilefile.F... Compiling gatodra.F... Compiling gatoeaf.F... -Compiling get_block.F... Compiling put_block.F... +Compiling get_block.F... Compiling add_block.F... Compiling tce_tidy.F... Compiling sf_test.F... @@ -35118,6 +35154,7 @@ Compiling tce_mo2e.F... Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... +Compiling tce_e_offset.F... tce_energy.F:605:15: 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35134,13 +35171,13 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling tce_e_offset.F... Compiling tce_guess_t1.F... Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... Compiling tce_print_x2.F... Compiling tce_residual_t1.F... +Compiling tce_residual_t2.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -35149,7 +35186,6 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tce_residual_t2.F... Compiling tce_residual_t3.F... Compiling tce_residual_t4.F... Compiling ma_pack.F... @@ -35169,6 +35205,10 @@ Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... Compiling tce_eom_init.F... +Compiling tce_eom_tidy.F... +Compiling tce_eom_xdiagon.F... +Compiling tce_eom_ydiagon.F... +Compiling tce_t1_offset.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -35177,11 +35217,7 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_eom_tidy.F... -Compiling tce_eom_xdiagon.F... Making all in diis -Compiling tce_eom_ydiagon.F... -Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... Compiling tce_t3_offset.F... Compiling tce_t4_offset.F... @@ -35207,6 +35243,8 @@ Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... +Compiling get_block_ind.F... +Compiling get_block_ind_sf.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35215,8 +35253,6 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling get_block_ind.F... -Compiling get_block_ind_sf.F... Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... @@ -35246,8 +35282,8 @@ Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... Compiling tce_fock_destroy.F... -Compiling tce_diis.F... Compiling tce_multipole_destroy.F... +Compiling tce_create_t1.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35256,7 +35292,6 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tce_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... @@ -35265,24 +35300,25 @@ Compiling tce_create_x3.F... Compiling tce_create_x4.F... Compiling tce_create_y1.F... +Compiling tce_diis.F... +Compiling tce_diis_init.F... Compiling tce_create_y2.F... Compiling tce_create_y3.F... Compiling tce_create_y4.F... -Compiling tce_diis_init.F... Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... Compiling tce_diis_switch.F... Compiling tce_clone_x3.F... -Compiling tce_clone_x4.F... Compiling tce_diis_tidy.F... +Compiling tce_clone_x4.F... Compiling tce_jacobi_t1.F... -Compiling tce_jacobi_t2.F... Compiling tce_clone_y1.F... +Compiling tce_jacobi_t2.F... Compiling tce_clone_y2.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... -Compiling tce_jacobi_t3.F... Compiling tce_t1_offset_new.F... +Compiling tce_jacobi_t3.F... Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... Compiling tce_t4_offset_new.F... @@ -35291,35 +35327,42 @@ Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... Compiling tce_y1_offset_new.F... -Compiling tce_y2_offset_new.F... Compiling tce_jacobi_t4.F... +Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.F... Compiling tce_jacobi_l1.F... Compiling tce_y4_offset_new.F... Compiling tce_ccsd_driver.F... Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... Compiling tce_ccsdt_driver.F... +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... -Compiling tce_jacobi_l4.F... Compiling tce_ccsd_lambda_driver.F... Compiling tce_ccsdt_lambda_driver.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... Compiling tce_ccsdtq_lambda_driver.F... +Compiling tce_jacobi_x4.F... Compiling tce_ccsd_response_driver.F... -Compiling tce_jacobi_x1.F... -Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_y4.F... Compiling tce_ccsdt_response_driver.F... Compiling tce_ccsdtq_response_driver.F... -Compiling tce_jacobi_x3.F... -Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_t3a.F... Compiling tce_ccsd_symm_polar.F... Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsdtq_symm_polar.F... +Compiling tce_jacobi_x3a.F... Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... +Compiling t2_2_y2.F... Compiling tce_ao2e_new.F... Compiling tce_mo2e_new.F... Compiling tce_tile_new.F... @@ -35328,12 +35371,14 @@ Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... Compiling tce_ao2e_disk.F... -Compiling tce_jacobi_y1.F... Compiling tce_mo2e_disk.F... Compiling tce_mo2e_disk_2eorb.F... Compiling tce_mo2e_incore_2eorb.F... Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_jacobi_y2.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling tce_mo2e_2emet3.F... +Compiling tce_mo2e_2emet3_n5.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -35374,7 +35419,6 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_mo2e_hybrid_2eorb_split.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -35383,14 +35427,6 @@ 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tce_jacobi_y3.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... -Compiling tce_mo2e_2emet3_n5.F... Compiling tce_mo2e_2emet4.F... Compiling tce_mo2e_2emet4_n5.F... Compiling get_hash_block_ma.F... @@ -35403,6 +35439,9 @@ Compiling tce_schmidt.F... Compiling tensor_read_write.F... Compiling tce_diis_act.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o +ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -35419,13 +35458,10 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in diis2 +Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... @@ -35476,7 +35512,6 @@ Compiling zvec_x_a_c_a.F... Compiling zvec_x_a_c_b.F... Compiling zvec_x_a_d.F... -Compiling zvec_x_a_e_a.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35493,6 +35528,7 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling zvec_x_a_e_a.F... Compiling zvec_x_a_e_b.F... Compiling zvec_x_a_f_a.F... Compiling zvec_x_a_f_b.F... @@ -35592,6 +35628,10 @@ Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... +Compiling eomccsd_2pdm_hhhh_mo.F... +Compiling eomccsd_2pdm_hhhp_mo.F... +Compiling eomccsd_2pdm_hhpp_mo.F... +Compiling eomccsd_2pdm_hphh_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -35600,10 +35640,6 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling eomccsd_2pdm_hhhh_mo.F... -Compiling eomccsd_2pdm_hhhp_mo.F... -Compiling eomccsd_2pdm_hhpp_mo.F... -Compiling eomccsd_2pdm_hphh_mo.F... Compiling eomccsd_2pdm_hphp_mo.F... Compiling eomccsd_2pdm_hppp_mo.F... Compiling eomccsd_2pdm_pphh_mo.F... @@ -35690,8 +35726,8 @@ Compiling ccsd2_q_left.F... Compiling ccsd2_q_right.F... Compiling ccsdt2_q.F... -Compiling ccsdt2_q_left.F... Compiling ccsdt2_q_right.F... +Compiling ccsdt2_q_left.F... Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... @@ -35699,6 +35735,7 @@ Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... Compiling ccsd_t_restart.F... +Compiling ccsd_t_6dts.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -35735,17 +35772,7 @@ 87 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ccsd_t_6dts.F... -ccsd2_q.F:58:72: - - 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_q.F:33:20: - - 33 | integer k_left,l_left - | ^ -note: 'k_left' declared here +Compiling ccsd_t_singles_l_6dts.F... ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -35766,6 +35793,16 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here +ccsd2_q.F:58:72: + + 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] +ccsd2_q.F:33:20: + + 33 | integer k_left,l_left + | ^ +note: 'k_left' declared here ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -35776,7 +35813,6 @@ 43 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... Compiling ccsd_t_transpose.F... @@ -35832,6 +35868,7 @@ Compiling cr_eomccsd_t_n2_1_1_2_2.F... Compiling cr_eomccsd_t_n2_1_1_3.F... Compiling cr_eomccsd_t_n2_1_2.F... +Compiling cr_eomccsd_t_n2_1_3.F... cr_eomccsd_t_gr.F:143:72: 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -35852,12 +35889,12 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -Compiling cr_eomccsd_t_n2_1_3.F... Compiling cr_eomccsd_t_n2_1_3_1.F... Compiling offset_cr_eomccsd_t_n2_1_3_1.F... Compiling cr_eomccsd_t_n2_1_3_2.F... Compiling cr_eomccsd_t_n2_1_3_2_1.F... Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... +Compiling cr_eomccsd_t_n2_1_3_3.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -35878,7 +35915,6 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling cr_eomccsd_t_n2_1_3_3.F... Compiling cr_eomccsd_t_n2_1_4.F... Compiling cr_eomccsd_t_n2_1_4_1.F... Compiling offset_cr_eomccsd_t_n2_1_4_1.F... @@ -36429,8 +36465,8 @@ Compiling ccsdt_t3_8_1_2_2.F... Compiling ccsdt_t3_8_1_3.F... Compiling ccsdt_t3_8_1_4.F... -Compiling ccsdt_t3_8_2_1.F... Compiling ccsdt_t3_8_2.F... +Compiling ccsdt_t3_8_2_1.F... Compiling OFFSET_ccsdt_t3_8_2_1.F... Compiling ccsdt_t3_8_2_2.F... Compiling ccsdt_t3_8_3.F... @@ -37560,8 +37596,6 @@ Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... -Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_daxfile.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -37570,9 +37604,15 @@ 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling tce_mrcc_gacp.F... +Compiling tce_mrcc_daxfile.F... Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... +Compiling tce_mrcc_c1.F... +Compiling tce_mrcc_c1_offset.F... +Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -37594,16 +37634,10 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling tce_mrcc_c1.F... -Compiling tce_mrcc_c1_offset.F... -Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... Compiling tce_mrcc_diis_new.F... -Compiling tce_mrcc_create_cas1.F... -Compiling atpart_nalength_mrcc.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -37620,6 +37654,8 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling tce_mrcc_create_cas1.F... +Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.F... Making all in ccsd Compiling mr_ccsd_e.F... @@ -37700,6 +37736,14 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +mm_cons.F:68:29: + + 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) + | 2 +...... + 68 | + ns,dbl_mb(i_as))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, @@ -37715,14 +37759,6 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -mm_cons.F:68:29: - - 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) - | 2 -...... - 68 | + ns,dbl_mb(i_as))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). mm_neb.F:46:52: 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) @@ -37991,6 +38027,15 @@ Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... +dimpar_input.F:265:38: + + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -38007,6 +38052,8 @@ 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling dimqm_lclfld.F... +Compiling seeded_qmr_real.F... matvecComplex.F:63:62: 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -38014,23 +38061,6 @@ 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling dimqm_addop.F... -dimqm_printAtomicDipoles.F:63:23: - - 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 2 -...... - 63 | $ elements)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(4)). -dimqm_printAtoms.F:39:59: - - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/CHARACTER(*)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -38039,13 +38069,13 @@ 89 | if(.not. rtdb_get(rtdb,'dimqm:lfirst',mt_log, 1, lfirst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -dimpar_input.F:265:38: +Compiling qmr_seed_real.F... +matvecReal.F:59:62: - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 + 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). dimqm_main.F:191:58: @@ -38073,6 +38103,23 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dimqm_printAtoms.F:39:59: + + 37 | $ elements)) + | 2 + 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) + 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/CHARACTER(*)). +dimqm_printAtomicDipoles.F:63:23: + + 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 2 +...... + 63 | $ elements)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(4)). +Compiling seeded_qmr_real_augment.F... dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -38097,29 +38144,20 @@ 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dimqm_lclfld.F... -Compiling seeded_qmr_real.F... -Compiling qmr_seed_real.F... -matvecReal.F:59:62: - - 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling seeded_qmr_real_augment.F... Compiling dimqm_tidy.F... Compiling qmr_seed_complex.F... Compiling seeded_qmr_complex.F... Compiling dimqm_broadcast.F... Compiling CubicSpline.F... Compiling dim_fock_xc.F... -Compiling dim_getv.F... -Compiling dim_tabcd.F... -Compiling dim_eval_fnl.F... -Compiling dim_grid_quadv0.F... -Compiling dim_grid_quadv0a.F... -Compiling dim_grid_quadv0b.F... +qmr_seed_real.F:188:37: + + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 2 +...... + 188 | $ mt_dbl, 1,sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -38152,7 +38190,6 @@ 581 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dimqm_seeding.F... dimqm_addop.F:582:33: 577 | $ g_movecs, 1, nbf, 1, nclosed, @@ -38177,17 +38214,11 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dimqm_rohf.F... -qmr_seed_real.F:188:37: - - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 -...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.F... +Compiling dim_getv.F... +Compiling dim_tabcd.F... +Compiling dim_eval_fnl.F... +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... seeded_qmr_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) @@ -38204,6 +38235,19 @@ 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling dim_grid_quadv0b.F... +Compiling dimqm_seeding.F... +Compiling dimqm_rohf.F... +Compiling dimqm_util.F... +Compiling dimqm_addop_uhf.F... +seeded_qmr_real.F:121:38: + + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -38228,14 +38272,35 @@ 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -seeded_qmr_real.F:121:38: +dimqm_util.F:73:57: - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 + 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 ...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). + 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +dim_grid_quadv0.F:279:24: + + 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 279 | $ dbl_mb(k_dimxyz))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +dim_grid_quadv0.F:7:37: + + 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) + | 1 +Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) +dimqm_lclfld.F:199:21: + + 81 | call ga_zero(g_dipel_i) + | 2 +...... + 199 | call ga_zero(g_dim_r) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -38259,35 +38324,6 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_util.F:73:57: - - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dim_grid_quadv0.F:279:24: - - 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 279 | $ dbl_mb(k_dimxyz))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -dim_grid_quadv0.F:7:37: - - 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) - | 1 -Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) dimqm_rohf.F:136:59: 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) @@ -38476,21 +38512,14 @@ 204 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -gw_cdgw_newton.F:87:28: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 87 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_cdgw_newton.F:173:32: +gw_cdgw_graph.F:200:32: - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 + 182 | call ga_brdcst(1038,lvars,2*logs,0) + | 2 ...... - 173 | call ga_brdcst(1038,lvars,2*logs,0) + 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). gw_analytic_graph.F:141:32: 128 | call ga_brdcst(1038,converged,logs,0) @@ -38499,14 +38528,6 @@ 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -gw_cdgw_graph.F:200:32: - - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 -...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -38523,6 +38544,21 @@ 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_cdgw_newton.F:87:28: + + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 + 87 | call ga_brdcst(1038,clusters, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_cdgw_newton.F:173:32: + + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 +...... + 173 | call ga_brdcst(1038,lvars,2*logs,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling gw_ri_init.F... Compiling gw_invdiag.F... Compiling gw_tools.F... @@ -38537,8 +38573,8 @@ Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... -Compiling gw_cdgw_buildpi.F... Compiling gw_cdgw_buildrn_minres.F... +Compiling gw_cdgw_buildpi.F... gw_cdgw_buildrn_minres.F:207:28: 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) @@ -38603,8 +38639,8 @@ Compiling ygemv.F... Compiling iyamax.F... Compiling ygesv.F... -Compiling yaxpy.F... Compiling ygesvd.F... +Compiling yaxpy.F... Compiling yspsvx.F... Compiling yposv.F... Compiling ysyev.F... @@ -39453,11 +39489,11 @@ Job information --------------- - hostname = ionos16-i386 + hostname = i-capture-the-hostname program = /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem - date = Thu May 21 19:26:07 2026 + date = Sat Apr 19 15:58:55 2025 - compiled = Thu_May_21_18:53:55_2026 + compiled = Sat_Apr_19_15:26:32_2025 source = /build/reproducible-path/nwchem-7.2.3/build-mpich nwchem branch = 7.2.3 nwchem revision = N/A @@ -39475,10 +39511,10 @@ Memory information ------------------ - heap = 1966081 doubles = 15.0 Mbytes - stack = 1572858 doubles = 12.0 Mbytes + heap = 1966079 doubles = 15.0 Mbytes + stack = 1572864 doubles = 12.0 Mbytes global = 1572864 doubles = 12.0 Mbytes (distinct from heap & stack) - total = 5111803 doubles = 39.0 Mbytes + total = 5111807 doubles = 39.0 Mbytes verify = yes hardfail = no @@ -39689,7 +39725,7 @@ Outputing semicore density: ./C.sdns.plt Outputing semicore density gradient: ./C.sddns.plt Outputing all-electron potential(non-screened): ./C.pot.plt - >>> JOB COMPLETED AT Thu May 21 19:26:07 2026 <<< + >>> JOB COMPLETED AT Sat Apr 19 15:58:55 2025 <<< >>>> PSPW Serial Module - 1d pseudopotential solver <<<< All electron atom solver @@ -39796,7 +39832,7 @@ Outputing semicore density: ./Si.sdns.plt Outputing semicore density gradient: ./Si.sddns.plt Outputing all-electron potential(non-screened): ./Si.pot.plt - >>> JOB COMPLETED AT Thu May 21 19:26:08 2026 <<< + >>> JOB COMPLETED AT Sat Apr 19 15:58:55 2025 <<< == C.psp expansion coefficients == @@ -39827,7 +39863,7 @@ * developed by the group of * * Prof. John H. Weare * ******************************************** - >>> JOB STARTED AT Thu May 21 19:26:09 2026 <<< + >>> JOB STARTED AT Sat Apr 19 15:58:56 2025 <<< Pseudpotential Data ------------------- @@ -39847,7 +39883,7 @@ 0.000 20.000 0.000 0.000 0.000 20.000 - >>> JOB COMPLETED AT Thu May 21 19:26:09 2026 <<< + >>> JOB COMPLETED AT Sat Apr 19 15:58:56 2025 <<< Task times cpu: 1.1s wall: 1.1s @@ -39872,7 +39908,7 @@ * developed by the group of * * Prof. John H. Weare * ******************************************** - >>> JOB STARTED AT Thu May 21 19:26:10 2026 <<< + >>> JOB STARTED AT Sat Apr 19 15:58:57 2025 <<< Pseudpotential Data ------------------- @@ -39892,7 +39928,7 @@ 0.000 20.000 0.000 0.000 0.000 20.000 - >>> JOB COMPLETED AT Thu May 21 19:26:10 2026 <<< + >>> JOB COMPLETED AT Sat Apr 19 15:58:57 2025 <<< Formatting rtdb psp inputblock: kbppb 2 of 2 @@ -39908,7 +39944,7 @@ * developed by the group of * * Prof. John H. Weare * ******************************************** - >>> JOB STARTED AT Thu May 21 19:26:11 2026 <<< + >>> JOB STARTED AT Sat Apr 19 15:58:58 2025 <<< Pseudpotential Data ------------------- @@ -39928,7 +39964,7 @@ 0.000 20.000 0.000 0.000 0.000 20.000 - >>> JOB COMPLETED AT Thu May 21 19:26:11 2026 <<< + >>> JOB COMPLETED AT Sat Apr 19 15:58:58 2025 <<< Task times cpu: 2.0s wall: 2.0s @@ -39945,7 +39981,7 @@ writing - ( 1 23 23 : 1) writing - ( 0 2 0 : -1) JOB HAS BEEN COMPLETED. CODE= 0 - >>> JOB COMPLETED AT Thu May 21 19:26:11 2026 <<< + >>> JOB COMPLETED AT Sat Apr 19 15:58:58 2025 <<< Task times cpu: 0.0s wall: 0.0s @@ -39970,7 +40006,7 @@ * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu May 21 19:26:11 2026 <<< + >>> JOB STARTED AT Sat Apr 19 15:58:58 2025 <<< ================ PSPW input data =================== ====================================================== @@ -40049,7 +40085,7 @@ ==================== iteration ========================= - >>> ITERATION STARTED AT Thu May 21 19:26:11 2026 <<< + >>> ITERATION STARTED AT Sat Apr 19 15:58:59 2025 <<< iter. Energy DeltaE DeltaRho DeltaIon --------------------------------------------------------------------- 10 -0.3625376276E+01 -0.69988E-02 0.93852E-01 0.00000E+00 @@ -40063,7 +40099,7 @@ 90 -0.1351717722E+02 -0.13652E-03 0.92810E-03 0.00000E+00 100 -0.1356964194E+02 -0.10128E-03 0.66819E-03 0.00000E+00 *** arrived at the Maximum iteration. terminated. - >>> ITERATION ENDED AT Thu May 21 19:26:13 2026 <<< + >>> ITERATION ENDED AT Sat Apr 19 15:59:00 2025 <<< @@ -40139,7 +40175,7 @@ ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Thu May 21 19:26 ** + ** Sat Apr 19 15:59 ** ** ** ************************************************************* @@ -40183,7 +40219,7 @@ ============ Car-Parrinello iteration ============== - >>> ITERATION STARTED AT Thu May 21 19:26:50 2026 <<< + >>> ITERATION STARTED AT Sat Apr 19 15:59:38 2025 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.1329107789E+02 -0.1426116656E+02 0.58682E-02 0.82842E-03 164717.55 @@ -40197,7 +40233,7 @@ 90 -0.1329480973E+02 -0.1433051510E+02 0.57096E-04 0.69941E-03 119892.36 100 -0.1329507258E+02 -0.1433590112E+02 0.52639E-04 0.66283E-03 115949.67 *** arrived at the Maximum iteration. terminated. - >>> ITERATION ENDED AT Thu May 21 19:26:53 2026 <<< + >>> ITERATION ENDED AT Sat Apr 19 15:59:41 2025 <<< Elapsed time of simulation was 12.094 fs @@ -40368,40 +40404,40 @@ ----------------- cputime in seconds - prologue : 0.23482565900008012 - main loop : 2.5513449669999773 - epilogue : 8.9268271000037203E-002 - total : 2.8754388970000946 - cputime/step: 2.5513449669999771E-002 + prologue : 0.23593927699994310 + main loop : 2.5742457569999715 + epilogue : 8.8388410000334261E-002 + total : 2.8985734440002489 + cputime/step: 2.5742457569999714E-002 Time spent doing total step percent - total time : 0.287551E+01 0.287551E-01 100.0 % - i/o time : 0.175455E-01 0.175455E-03 0.6 % - FFTs : 0.137725E+00 0.137725E-02 4.8 % - dot products : 0.221815E+00 0.221815E-02 7.7 % - geodesic : 0.990178E-02 0.990178E-04 0.3 % - ffm_dgemm : 0.841338E-01 0.841338E-03 2.9 % - fmf_dgemm : 0.189615E-01 0.189615E-03 0.7 % - mmm_dgemm : 0.651052E-03 0.651052E-05 0.0 % - m_diagonalize : 0.404600E-04 0.404600E-06 0.0 % - exchange correlation : 0.380619E+00 0.380619E-02 13.2 % - local pseudopotentials : 0.429553E-01 0.429553E-03 1.5 % - non-local pseudopotentials : 0.699072E+00 0.699072E-02 24.3 % - hartree potentials : 0.211329E-02 0.211329E-04 0.1 % - ion-ion interaction : 0.499833E-01 0.499833E-03 1.7 % - structure factors : 0.218407E+00 0.218407E-02 7.6 % - phase factors : 0.286254E-03 0.286254E-05 0.0 % - masking and packing : 0.775762E-01 0.775762E-03 2.7 % - queue fft : 0.731749E+00 0.731749E-02 25.4 % - queue fft (serial) : 0.546585E+00 0.546585E-02 19.0 % - queue fft (message passing): 0.174216E+00 0.174216E-02 6.1 % - non-local psp FFM : 0.134544E+00 0.134544E-02 4.7 % - non-local psp FMF : 0.616335E-01 0.616335E-03 2.1 % - non-local psp FFM A : 0.309533E-01 0.309533E-03 1.1 % - non-local psp FFM B : 0.903183E-01 0.903183E-03 3.1 % - >>> JOB COMPLETED AT Thu May 21 19:26:53 2026 <<< + total time : 0.289864E+01 0.289864E-01 100.0 % + i/o time : 0.173207E-01 0.173207E-03 0.6 % + FFTs : 0.139496E+00 0.139496E-02 4.8 % + dot products : 0.221595E+00 0.221595E-02 7.6 % + geodesic : 0.992055E-02 0.992055E-04 0.3 % + ffm_dgemm : 0.841552E-01 0.841552E-03 2.9 % + fmf_dgemm : 0.187685E-01 0.187685E-03 0.6 % + mmm_dgemm : 0.702697E-03 0.702697E-05 0.0 % + m_diagonalize : 0.414500E-04 0.414500E-06 0.0 % + exchange correlation : 0.381775E+00 0.381775E-02 13.2 % + local pseudopotentials : 0.429135E-01 0.429135E-03 1.5 % + non-local pseudopotentials : 0.697769E+00 0.697769E-02 24.1 % + hartree potentials : 0.215855E-02 0.215855E-04 0.1 % + ion-ion interaction : 0.499700E-01 0.499700E-03 1.7 % + structure factors : 0.220801E+00 0.220801E-02 7.6 % + phase factors : 0.286763E-03 0.286763E-05 0.0 % + masking and packing : 0.795364E-01 0.795364E-03 2.7 % + queue fft : 0.743663E+00 0.743663E-02 25.7 % + queue fft (serial) : 0.553009E+00 0.553009E-02 19.1 % + queue fft (message passing): 0.179372E+00 0.179372E-02 6.2 % + non-local psp FFM : 0.135071E+00 0.135071E-02 4.7 % + non-local psp FMF : 0.618269E-01 0.618269E-03 2.1 % + non-local psp FFM A : 0.315634E-01 0.315634E-03 1.1 % + non-local psp FFM B : 0.903013E-01 0.903013E-03 3.1 % + >>> JOB COMPLETED AT Sat Apr 19 15:59:41 2025 <<< Task times cpu: 2.9s wall: 2.9s @@ -40427,7 +40463,7 @@ * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu May 21 19:26:53 2026 <<< + >>> JOB STARTED AT Sat Apr 19 15:59:41 2025 <<< ================ input data ======================== input psi filename:./sic2.00.elc @@ -40524,7 +40560,7 @@ ============ Car-Parrinello iteration ============== - >>> ITERATION STARTED AT Thu May 21 19:26:53 2026 <<< + >>> ITERATION STARTED AT Sat Apr 19 15:59:41 2025 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.7045833602E+01 -0.1420726476E+02 0.48333E-02 0.24920E-05 59599.25 @@ -40538,7 +40574,7 @@ 90 -0.7046866617E+01 -0.1425130422E+02 0.27217E-04 0.42201E-04 47500.02 100 -0.7046866689E+01 -0.1425267096E+02 0.22180E-04 0.42445E-04 46324.61 *** arrived at the Maximum iteration. terminated. - >>> ITERATION ENDED AT Thu May 21 19:26:56 2026 <<< + >>> ITERATION ENDED AT Sat Apr 19 15:59:44 2025 <<< Elapsed time of simulation was 12.094 fs @@ -40709,42 +40745,42 @@ ----------------- cputime in seconds - prologue : 0.23557967600004304 - main loop : 2.5516261550001218 - epilogue : 0.10078803999999764 - total : 2.8879938710001625 - cputime/step: 2.5516261550001217E-002 + prologue : 0.23728316300002916 + main loop : 2.6204267170001003 + epilogue : 9.9745867999899929E-002 + total : 2.9574557480000294 + cputime/step: 2.6204267170001003E-002 Time spent doing total step percent - total time : 0.288806E+01 0.288806E-01 100.0 % - i/o time : 0.173987E-01 0.173987E-03 0.6 % - FFTs : 0.137658E+00 0.137658E-02 4.8 % - dot products : 0.221587E+00 0.221587E-02 7.7 % - geodesic : 0.986332E-02 0.986332E-04 0.3 % - ffm_dgemm : 0.840262E-01 0.840262E-03 2.9 % - fmf_dgemm : 0.187741E-01 0.187741E-03 0.7 % - mmm_dgemm : 0.671380E-03 0.671380E-05 0.0 % - m_diagonalize : 0.404820E-04 0.404820E-06 0.0 % - exchange correlation : 0.380706E+00 0.380706E-02 13.2 % - local pseudopotentials : 0.430336E-01 0.430336E-03 1.5 % - non-local pseudopotentials : 0.698409E+00 0.698409E-02 24.2 % - hartree potentials : 0.207978E-02 0.207978E-04 0.1 % - ion-ion interaction : 0.498658E-01 0.498658E-03 1.7 % - structure factors : 0.218117E+00 0.218117E-02 7.6 % - phase factors : 0.283873E-03 0.283873E-05 0.0 % - masking and packing : 0.775292E-01 0.775292E-03 2.7 % - queue fft : 0.733337E+00 0.733337E-02 25.4 % - queue fft (serial) : 0.548474E+00 0.548474E-02 19.0 % - queue fft (message passing): 0.173918E+00 0.173918E-02 6.0 % - non-local psp FFM : 0.134517E+00 0.134517E-02 4.7 % - non-local psp FMF : 0.613163E-01 0.613163E-03 2.1 % - non-local psp FFM A : 0.310216E-01 0.310216E-03 1.1 % - non-local psp FFM B : 0.903498E-01 0.903498E-03 3.1 % - >>> JOB COMPLETED AT Thu May 21 19:26:56 2026 <<< + total time : 0.295752E+01 0.295752E-01 100.0 % + i/o time : 0.179336E-01 0.179336E-03 0.6 % + FFTs : 0.139996E+00 0.139996E-02 4.7 % + dot products : 0.266386E+00 0.266386E-02 9.0 % + geodesic : 0.990469E-02 0.990469E-04 0.3 % + ffm_dgemm : 0.840922E-01 0.840922E-03 2.8 % + fmf_dgemm : 0.188524E-01 0.188524E-03 0.6 % + mmm_dgemm : 0.666046E-03 0.666046E-05 0.0 % + m_diagonalize : 0.420620E-04 0.420620E-06 0.0 % + exchange correlation : 0.382615E+00 0.382615E-02 12.9 % + local pseudopotentials : 0.430372E-01 0.430372E-03 1.5 % + non-local pseudopotentials : 0.746366E+00 0.746366E-02 25.2 % + hartree potentials : 0.214020E-02 0.214020E-04 0.1 % + ion-ion interaction : 0.502851E-01 0.502851E-03 1.7 % + structure factors : 0.221574E+00 0.221574E-02 7.5 % + phase factors : 0.285476E-03 0.285476E-05 0.0 % + masking and packing : 0.795267E-01 0.795267E-03 2.7 % + queue fft : 0.741747E+00 0.741747E-02 25.1 % + queue fft (serial) : 0.551927E+00 0.551927E-02 18.7 % + queue fft (message passing): 0.178612E+00 0.178612E-02 6.0 % + non-local psp FFM : 0.179952E+00 0.179952E-02 6.1 % + non-local psp FMF : 0.620166E-01 0.620166E-03 2.1 % + non-local psp FFM A : 0.315577E-01 0.315577E-03 1.1 % + non-local psp FFM B : 0.135037E+00 0.135037E-02 4.6 % + >>> JOB COMPLETED AT Sat Apr 19 15:59:44 2025 <<< - Task times cpu: 2.9s wall: 2.9s + Task times cpu: 2.9s wall: 3.0s NWChem Input Module @@ -40768,7 +40804,7 @@ * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Thu May 21 19:26:56 2026 <<< + >>> JOB STARTED AT Sat Apr 19 15:59:44 2025 <<< ================ input data ======================== input psi filename:./sic2.00.elc @@ -40870,7 +40906,7 @@ ============ Car-Parrinello iteration ============== - >>> ITERATION STARTED AT Thu May 21 19:26:56 2026 <<< + >>> ITERATION STARTED AT Sat Apr 19 15:59:44 2025 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 0.5942082263E+02 -0.1425025179E+02 0.11114E-01 0.10201E-04 54418.27 @@ -40884,7 +40920,7 @@ 90 0.5941939592E+02 -0.1438898291E+02 0.27608E-04 0.21817E-05 45623.56 100 0.5941951987E+02 -0.1438970506E+02 0.21462E-04 0.61272E-05 44720.15 *** arrived at the Maximum iteration. terminated. - >>> ITERATION ENDED AT Thu May 21 19:26:59 2026 <<< + >>> ITERATION ENDED AT Sat Apr 19 15:59:47 2025 <<< Elapsed time of simulation was 12.094 fs @@ -41055,40 +41091,40 @@ ----------------- cputime in seconds - prologue : 0.23603679500001817 - main loop : 2.5504652430001897 - epilogue : 0.11198021499990318 - total : 2.8984822530001111 - cputime/step: 2.5504652430001898E-002 + prologue : 0.23706138200032001 + main loop : 2.5678188179999779 + epilogue : 0.11146524299965677 + total : 2.9163454429999547 + cputime/step: 2.5678188179999780E-002 Time spent doing total step percent - total time : 0.289854E+01 0.289854E-01 100.0 % - i/o time : 0.173348E-01 0.173348E-03 0.6 % - FFTs : 0.137584E+00 0.137584E-02 4.7 % - dot products : 0.221549E+00 0.221549E-02 7.6 % - geodesic : 0.987540E-02 0.987540E-04 0.3 % - ffm_dgemm : 0.840388E-01 0.840388E-03 2.9 % - fmf_dgemm : 0.187490E-01 0.187490E-03 0.6 % - mmm_dgemm : 0.620731E-03 0.620731E-05 0.0 % - m_diagonalize : 0.395790E-04 0.395790E-06 0.0 % - exchange correlation : 0.380713E+00 0.380713E-02 13.1 % - local pseudopotentials : 0.430423E-01 0.430423E-03 1.5 % - non-local pseudopotentials : 0.698571E+00 0.698571E-02 24.1 % - hartree potentials : 0.208187E-02 0.208187E-04 0.1 % - ion-ion interaction : 0.499162E-01 0.499162E-03 1.7 % - structure factors : 0.218056E+00 0.218056E-02 7.5 % - phase factors : 0.284347E-03 0.284347E-05 0.0 % - masking and packing : 0.775093E-01 0.775093E-03 2.7 % - queue fft : 0.732074E+00 0.732074E-02 25.3 % - queue fft (serial) : 0.547201E+00 0.547201E-02 18.9 % - queue fft (message passing): 0.173926E+00 0.173926E-02 6.0 % - non-local psp FFM : 0.134562E+00 0.134562E-02 4.6 % - non-local psp FMF : 0.614091E-01 0.614091E-03 2.1 % - non-local psp FFM A : 0.311028E-01 0.311028E-03 1.1 % - non-local psp FFM B : 0.902773E-01 0.902773E-03 3.1 % - >>> JOB COMPLETED AT Thu May 21 19:26:59 2026 <<< + total time : 0.291642E+01 0.291642E-01 100.0 % + i/o time : 0.175862E-01 0.175862E-03 0.6 % + FFTs : 0.139304E+00 0.139304E-02 4.8 % + dot products : 0.221742E+00 0.221742E-02 7.6 % + geodesic : 0.994736E-02 0.994736E-04 0.3 % + ffm_dgemm : 0.840410E-01 0.840410E-03 2.9 % + fmf_dgemm : 0.188004E-01 0.188004E-03 0.6 % + mmm_dgemm : 0.668393E-03 0.668393E-05 0.0 % + m_diagonalize : 0.882070E-04 0.882070E-06 0.0 % + exchange correlation : 0.382123E+00 0.382123E-02 13.1 % + local pseudopotentials : 0.429216E-01 0.429216E-03 1.5 % + non-local pseudopotentials : 0.699499E+00 0.699499E-02 24.0 % + hartree potentials : 0.213643E-02 0.213643E-04 0.1 % + ion-ion interaction : 0.501246E-01 0.501246E-03 1.7 % + structure factors : 0.220845E+00 0.220845E-02 7.6 % + phase factors : 0.285438E-03 0.285438E-05 0.0 % + masking and packing : 0.792822E-01 0.792822E-03 2.7 % + queue fft : 0.738654E+00 0.738654E-02 25.3 % + queue fft (serial) : 0.549577E+00 0.549577E-02 18.8 % + queue fft (message passing): 0.177905E+00 0.177905E-02 6.1 % + non-local psp FFM : 0.135317E+00 0.135317E-02 4.6 % + non-local psp FMF : 0.618033E-01 0.618033E-03 2.1 % + non-local psp FFM A : 0.315874E-01 0.315874E-03 1.1 % + non-local psp FFM B : 0.904440E-01 0.904440E-03 3.1 % + >>> JOB COMPLETED AT Sat Apr 19 15:59:47 2025 <<< Task times cpu: 2.9s wall: 2.9s @@ -41112,7 +41148,7 @@ current number of blocks 0 0 maximum number of blocks 297 19 current total bytes 0 0 - maximum total bytes 10909124 1852308 + maximum total bytes 10909140 1852292 maximum total K-bytes 10910 1853 maximum total M-bytes 11 2 @@ -41170,7 +41206,7 @@ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 51.6s wall: 51.7s + Total times cpu: 52.1s wall: 52.2s Running tests/cosmo_h3co/cosmo_h3co @@ -41230,12 +41266,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/84759/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/84759/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/54954 and its subdirectories -I: Current time: Thu May 21 19:28:07 -12 2026 -I: pbuilder-time-stamp: 1779434887 +I: removing directory /srv/workspace/pbuilder/84759 and its subdirectories +I: Current time: Sat Apr 19 16:01:02 +14 2025 +I: pbuilder-time-stamp: 1745028062