Diff of the two buildlogs: -- --- b1/build.log 2025-08-08 09:16:53.301564792 +0000 +++ b2/build.log 2025-08-08 12:16:34.728337338 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Thu Aug 7 18:34:25 -12 2025 -I: pbuilder-time-stamp: 1754634865 +I: Current time: Fri Sep 11 05:39:58 +14 2026 +I: pbuilder-time-stamp: 1789054798 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -30,52 +30,84 @@ dpkg-source: info: applying 32bit_overflow_n2_ccsd_2824153.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3755298/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1300945/tmp/hooks/D01_modify_environment starting +debug: Running on ionos15-amd64. +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 Sep 10 15:41 /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/1300945/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1300945/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='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=40 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + 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]="x86_64-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=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='3200b75c9dec483cac57fe7c37cbf353' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3755298' - PS1='# ' - PS2='> ' + INVOCATION_ID=b604322939b44cfba4a44bf6d9dc8d89 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-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=1300945 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.I8g7wKGV/pbuilderrc_E5Ql --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.I8g7wKGV/b1 --logfile b1/build.log nwchem_7.2.3-10.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + 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.I8g7wKGV/pbuilderrc_O8Ge --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.I8g7wKGV/b2 --logfile b2/build.log nwchem_7.2.3-10.dsc' + SUDO_GID=111 + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://213.165.73.152:3128 I: uname -a - Linux ionos1-amd64 6.1.0-37-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.140-1 (2025-05-22) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.12.33+deb12-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.33-1~bpo12+1 (2025-07-09) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 May 12 19:25 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3755298/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 12 2025 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1300945/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -293,7 +325,7 @@ Get: 144 http://deb.debian.org/debian trixie/main amd64 python3.13-dev amd64 3.13.5-2 [504 kB] Get: 145 http://deb.debian.org/debian trixie/main amd64 python3-dev amd64 3.13.5-1 [26.1 kB] Get: 146 http://deb.debian.org/debian trixie/main amd64 libscalapack-mpich-dev amd64 2.2.2-1 [11.1 kB] -Fetched 150 MB in 7s (21.8 MB/s) +Fetched 150 MB in 4s (36.1 MB/s) Preconfiguring packages ... Selecting previously unselected package libexpat1:amd64. (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 ... 19851 files and directories currently installed.) @@ -771,8 +803,8 @@ Setting up tzdata (2025b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri Aug 8 06:36:42 UTC 2025. -Universal Time is now: Fri Aug 8 06:36:42 UTC 2025. +Local time is now: Thu Sep 10 15:42:44 UTC 2026. +Universal Time is now: Thu Sep 10 15:42:44 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -922,7 +954,11 @@ 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_7.2.3-10_source.changes +I: user script /srv/workspace/pbuilder/1300945/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/1300945/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_7.2.3-10_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.3-10 dpkg-buildpackage: info: source distribution unstable @@ -935,7 +971,7 @@ 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 40 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 42 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"" @@ -957,8 +993,8 @@ 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 -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 +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 echo corresponding to these libraries: >> NWCHEM_CONFIG @@ -9101,7 +9137,7 @@ 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 40 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 42 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' @@ -9170,17 +9206,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX64; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ - (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 40 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 42 nwchem_config); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 40 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 42 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 40); \ - (cd ${NWCHEM_TOP}/src/util && make -j 40); \ - (cd ${NWCHEM_TOP}/src && make -j 40 link); \ + (cd ${NWCHEM_TOP}/src && make -j 42); \ + (cd ${NWCHEM_TOP}/src/util && make -j 42); \ + (cd ${NWCHEM_TOP}/src && make -j 42 link); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 40 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 42 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX64/nwchem ${NWCHEM_TOP}/bin/LINUX64/nwchem.${mpi_flavor}; \ done @@ -9205,10 +9241,10 @@ 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 -cat util_module_avail_F.end >> ../util/util_module_avail.F 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 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 @@ -9237,17 +9273,17 @@ 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 "# 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 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 -cat util_module_avail_F.end >> ../util/util_module_avail.F 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 echo "CONFIG_LIBS = " >> nwchem_config.h @@ -10999,9 +11035,9 @@ Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling rtdb_f2c.c... Compiling rtdb.c... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling rtdb_seq.c... Compiling context.c... Compiling context_f2c.c... @@ -11075,14 +11111,6 @@ Compiling task_ncc.F... Compiling task_rfcf.F... Compiling task_gwmol.F... -task_dynamics.F:94:61: - - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 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(8)). task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11091,6 +11119,14 @@ 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(8)). +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(8)/REAL(8)). task_dntmc.F:77:61: 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11099,14 +11135,14 @@ 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(8)). -task_et.F:46:57: +task_rfcf.F:117:61: - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 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(8)/REAL(8)). + 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(8)). task_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11115,6 +11151,30 @@ 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(8)). +task_dynamics.F:94:61: + + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 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(8)). +task_hessian.F:246:53: + + 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) + | 2 +...... + 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_hessian.F:247:53: + + 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) + | 2 +...... + 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(8)/LOGICAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11155,14 +11215,14 @@ 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: +task.F:180:50: - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 ...... - 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(8)). + 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(8)/INTEGER(8)). task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -11195,30 +11255,22 @@ 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(8)). -task.F:180:50: - - 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 -...... - 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(8)/INTEGER(8)). -task_hessian.F:246:53: +task_num_grad.F:285:52: - 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) - | 2 + 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) + | 2 ...... - 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_hessian.F:247:53: + 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_num_grad.F:506:58: - 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) - | 2 + 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) + | 2 ...... - 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(8)/LOGICAL(8)). + 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_gradient.F:560:50: 320 | $ numerical)) numerical = .false. @@ -11235,22 +11287,6 @@ 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_num_grad.F:285:52: - - 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) - | 2 -...... - 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_num_grad.F:506:58: - - 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) - | 2 -...... - 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_optimize.F:160:63: 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11345,8 +11381,8 @@ Compiling wrcell.F... Compiling dctr.f... Compiling sym_irrepname.F... -Compiling sym_mol.F... Compiling sym_abelian.F... +Compiling sym_mol.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/symmetry' gensym_extra.F:59:10: @@ -11366,8 +11402,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling sym_sym.F... -Compiling sym_mo_ap_op.F... Compiling sym_bas_op.F... +Compiling sym_mo_ap_op.F... Compiling sym_bs_ir_id.F... Compiling sym_sh_pair.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/symmetry' @@ -11403,15 +11439,15 @@ Compiling ga_screen.F... Compiling ga_get_diag.F... Compiling fortchar.c... -Compiling ga_mat2col.F... Compiling seq_output.F... +Compiling ga_mat2col.F... Compiling util_ch_brd.F... Compiling two_ind_trn.F... Compiling util_pname.F... Compiling sread.F... Compiling swrite.F... -cp util_v_stub.F util_version.F Compiling banner.f... +cp util_v_stub.F util_version.F Compiling util_print.F... Compiling util_module_avail.F... Compiling util_nwchem_version.F... @@ -11420,8 +11456,8 @@ Compiling util_nwchem_srcdir.F... Compiling utilc_nwchem_srcdir.c... Compiling mk_fit_xf.F... -Compiling int_2c_ga.F... Compiling ma_solve.F... +Compiling int_2c_ga.F... Compiling ga_local_mdot.F... swrite.F:17:62: @@ -11432,6 +11468,11 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). Compiling util_cpusec.F... +Compiling gather.f... +Compiling util_wallsec.F... +Compiling scatter.f... +Compiling ga_trace_dg.F... +Compiling lcopy.f... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -11440,7 +11481,6 @@ 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 util_wallsec.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -11449,8 +11489,6 @@ 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 gather.f... -Compiling scatter.f... fortchar.c: In function 'fcrcv_': fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); @@ -11458,8 +11496,6 @@ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ -Compiling ga_trace_dg.F... -Compiling lcopy.f... Compiling util_legal.F... Compiling util_file_name.F... Compiling util_io_unit.F... @@ -11468,19 +11504,11 @@ Compiling util_file_copy.c... Compiling util_file_unlink.c... Compiling util_system.c... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 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 util_sleep.c... Compiling util_rtdb_state.F... Compiling ecce_print.c... -Compiling util_job.F... Compiling util_random.F... +Compiling util_job.F... Compiling util_getenv.F... Compiling util_getarg.F... Compiling util_nwchemrc.F... @@ -11493,6 +11521,13 @@ Compiling util_wall_remain.c... Compiling ga_normf.F... Compiling corr_mk_ref.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; + | ^~~~~~ +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 nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... @@ -11503,16 +11538,25 @@ Compiling util_cflush.c... Compiling util_ascii_plot.F... Compiling util_length_scale.F... +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 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 ga_it2.F... Compiling ga_lkain_ext.F... Compiling ma_print.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; - | ^~~~~~ -util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] - 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~~~ +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(8)/LOGICAL(8)). Compiling freeze_input.F... Compiling ga_extra.F... Compiling util_test.F... @@ -11523,6 +11567,9 @@ Compiling util_perf_test.F... Compiling util_test_lu.F... Compiling util_test_eig.F... +Compiling util_dra_test.F... +Compiling util_eaf_test.F... +Compiling util_sf_test.F... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -11531,15 +11578,7 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -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(8)/LOGICAL(8)). -Compiling util_dra_test.F... +Compiling ga_lkain_2cpl3.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -11548,7 +11587,15 @@ 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(8)/LOGICAL(8)). -Compiling util_eaf_test.F... +Compiling util_io.F... +Compiling util_ma.F... +Compiling util_mpinap.c... +Compiling util_xyz.F... +Compiling ga_lkain_2cpl3_ext.F... +Compiling util_nwsort.F... +Compiling util_dgeev.F... +Compiling util_mygabcast.c... +Compiling util_getppn.c... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -11557,6 +11604,7 @@ 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(8)). +Compiling util_units.F... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11565,6 +11613,9 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util_align.F... +Compiling util_intrsc2008.F... +./util_scalapack_info.bash bgj.F:399:60: 69 | & 1, itype)) then @@ -11573,185 +11624,25 @@ 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(8)/INTEGER(8)). -util_patch_test.F:626:42: - - 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 1 -...... - 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:629:38: - - 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 1 -...... - 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:649:33: - - 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 1 -...... - 1138 | 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) (COMPLEX(8)/REAL(4)). -util_patch_test.F:785:60: - - 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 1 -...... - 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:821:24: - - 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 1 -...... - 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:822:25: - - 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 1 -...... - 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)). -util_patch_test.F:403:36: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 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)). -util_patch_test.F:403:41: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 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)). -util_ga_test.F:1198:35: - - 1198 | call ga_get(g_a, 1, n, 1, n, b, n) - | 1 -...... - 1560 | call ga_get(g_a, 1, n, 1, n, b, n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:1232:52: - - 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 1 -...... - 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:891:52: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:891:68: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:975:25: - - 975 | call ga_scale(g_a, factor) - | 1 -...... - 1818 | call ga_scale(g_a, 0.123) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1012:29: - - 1012 | call ga_gather(g_a, v, iv, jv, m) - | 1 -...... - 1870 | call ga_gather(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1044:30: - - 1044 | call ga_scatter(g_a, v, iv, jv, m) - | 1 -...... - 1903 | call ga_scatter(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:18: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 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)). -util_ga_test.F:1078:38: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 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_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... -Compiling util_nwsort.F... -Compiling util_mygabcast.c... -Compiling util_getppn.c... -util_md.F:118:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:184:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 184 | 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) -util_md.F:257:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:323:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 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 util_fadvise.c... +Compiling ga_conjg.F... +Compiling nwmolden.F... +Compiling ao_1prdm_read.F... +Compiling ao_1prdm_write.F... +Compiling util_poltensor.F... +Compiling util_strips.F... +Compiling util_mygop.F... +Compiling util_blasthreads.F... +Compiling util_isnan.c... +Compiling util_scalapack.F... +Compiling util_gpu_affinity.F... +Compiling util_norm2.F... +Compiling util_dpofa.F... +Compiling linux_cpu.c... +Compiling util_dgedi.F... +Compiling linux_shift.F... +Compiling linux_random.c... +Compiling erfc.c... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -11776,6 +11667,8 @@ 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(8)/REAL(8)). +Compiling linux_printaff.c... +Compiling linux_setfpucw.c... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -11840,6 +11733,67 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' +Making all in md5 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +Compiling util_version.F... +util_md.F:118:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +util_md.F:184:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 184 | 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) +util_md.F:257:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +util_md.F:323:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 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 util_scalapack_info.F... +util_patch_test.F:626:42: + + 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 1 +...... + 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:629:38: + + 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 1 +...... + 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:649:33: + + 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) + | 1 +...... + 1138 | 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) (COMPLEX(8)/REAL(4)). ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -11850,6 +11804,62 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here +util_patch_test.F:785:60: + + 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 1 +...... + 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:821:24: + + 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 1 +...... + 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:822:25: + + 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 1 +...... + 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)). +util_patch_test.F:403:36: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 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)). +util_patch_test.F:403:41: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 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_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)). ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -11930,52 +11940,78 @@ 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(8)/REAL(8)). -Compiling util_units.F... -./util_scalapack_info.bash -Compiling util_align.F... -Compiling util_intrsc2008.F... -ga_extra.F:52:47: +util_ga_test.F:1198:35: - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 + 1198 | call ga_get(g_a, 1, n, 1, n, b, n) + | 1 ...... - 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: + 1560 | call ga_get(g_a, 1, n, 1, n, b, n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +util_ga_test.F:1232:52: - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 + 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) + | 1 ...... - 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 util_fadvise.c... -Compiling ga_conjg.F... -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... -Compiling util_blasthreads.F... -Compiling util_gpu_affinity.F... -Compiling util_scalapack.F... -Compiling util_norm2.F... -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... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' -Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -Compiling util_version.F... -Compiling util_scalapack_info.F... + 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +util_ga_test.F:891:52: + + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 1 +...... + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:891:68: + + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 1 +...... + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:975:25: + + 975 | call ga_scale(g_a, factor) + | 1 +...... + 1818 | call ga_scale(g_a, 0.123) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1012:29: + + 1012 | call ga_gather(g_a, v, iv, jv, m) + | 1 +...... + 1870 | call ga_gather(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1044:30: + + 1044 | call ga_scatter(g_a, v, iv, jv, m) + | 1 +...... + 1903 | call ga_scatter(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1078:18: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 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)). +util_ga_test.F:1078:38: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 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 md5wrap.c... Compiling md5.c... md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] @@ -11998,17 +12034,65 @@ Compiling ga_orthog.F... Compiling idamin.f... Compiling util_jacobi.F... -Compiling stpr_sjacobi.F... +ga_lkain_2cpl3_ext.F:5289:72: + + 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') + | 1 +Warning: Missing actual argument for argument '_formal_8' at (1) +ga_lkain_2cpl3_ext.F:5297:72: + + 5297 | call errquit('getdiffs_Az1z1: failed nsub lt 6') + | 1 +Warning: Missing actual argument for argument '_formal_8' at (1) Compiling util_rsg.f... +ga_lkain_2cpl3_ext.F:2495:44: + + 2495 | call ga_get(g_xr1,1,n2,ivec,ivec,dbl_mb(k_x),1) + | 1 +...... + 5811 | call ga_get(g_b,i,i,1,nvec,dcpl_mb(k_z),1) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +ga_lkain_2cpl3_ext.F:2363:53: + + 2363 | call ga_put(g_Ax1,idat ,idat ,ivec1,ivec1,val_re,1) + | 1 +...... + 6197 | call ga_put(g_a,i,i,j,j,number,1) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling stpr_sjacobi.F... Compiling util_memcpy.c... +ga_lkain_2cpl3_ext.F:6128:27: + + 5698 | call ga_add_patch(one_cmplx,g_zr1,1,n1,1,nvec, + | 2 +...... + 6128 | call ga_add_patch(one,g_xr1 ,m1,m2,1,nvec, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +ga_lkain_2cpl3_ext.F:6129:27: + + 5699 | $ one_cmplx,g_z1 ,1,n1,p1,p2, + | 2 +...... + 6129 | $ one,g_x(ipm),1 ,n ,1,nvec, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +ga_lkain_2cpl3_ext.F:123:34: + + 107 | & converge_precond)) + | 2 +...... + 123 | & acc)) acc = 1d-4*tol + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling ga_accback.c... Compiling ga_asymmetr.c... Compiling util_gnxtval.c... Compiling nxtask.F... Compiling util_mirror.F... Compiling ga_copy_dz.F... -Compiling dgami.f... -Compiling util_eri_cholesky.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12017,6 +12101,8 @@ 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 dgami.f... +Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... @@ -12024,20 +12110,6 @@ 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; - | ^~~~~~~ -nxtask.F:125:72: - - 125 | end - | ^ -Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -nxtask.F:36:30: - - 36 | integer function nxtask0(nproc, ichunk, skipfirst) - | ^ -note: '__result_nxtask0' was declared here ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -12048,6 +12120,20 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here +nxtask.F:125:72: + + 125 | end + | ^ +Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +nxtask.F:36:30: + + 36 | integer function nxtask0(nproc, ichunk, skipfirst) + | ^ +note: '__result_nxtask0' was declared here +util_talker.c: In function 'util_talker_': +util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] + 23 | int sock = 0, valread; + | ^~~~~~~ echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' @@ -12071,56 +12157,6 @@ 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH | ^ note: 'b2' was declared here -ga_lkain_2cpl3_ext.F:5289:72: - - 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -ga_lkain_2cpl3_ext.F:5297:72: - - 5297 | call errquit('getdiffs_Az1z1: failed nsub lt 6') - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -ga_lkain_2cpl3_ext.F:2495:44: - - 2495 | call ga_get(g_xr1,1,n2,ivec,ivec,dbl_mb(k_x),1) - | 1 -...... - 5811 | call ga_get(g_b,i,i,1,nvec,dcpl_mb(k_z),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:2363:53: - - 2363 | call ga_put(g_Ax1,idat ,idat ,ivec1,ivec1,val_re,1) - | 1 -...... - 6197 | call ga_put(g_a,i,i,j,j,number,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:6128:27: - - 5698 | call ga_add_patch(one_cmplx,g_zr1,1,n1,1,nvec, - | 2 -...... - 6128 | call ga_add_patch(one,g_xr1 ,m1,m2,1,nvec, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:6129:27: - - 5699 | $ one_cmplx,g_z1 ,1,n1,p1,p2, - | 2 -...... - 6129 | $ one,g_x(ipm),1 ,n ,1,nvec, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:123:34: - - 107 | & converge_precond)) - | 2 -...... - 123 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dgami.f:937:10: 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', @@ -12214,6 +12250,9 @@ Compiling pdspev_c.c... Compiling pdspevx.c... Compiling pdspgv_c.c... +Compiling pdspgvx.c... +Compiling pdsptri.c... +Compiling peigs_cmod.f... ci_entry.c: In function 'ci_entry': ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); @@ -12298,13 +12337,26 @@ | | | | int Integer {aka long int} | %ld -b_ortho.c: In function 'b_ortho': ci_entry.c:403:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 403 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld +ci_entry.c:408:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 408 | printf(" Peigs: fil_mapvec_ node %d : 2nd argument is NULL i\n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:409:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 409 | printf("fil_mapvec_ %d \n", i); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld +mapdif.c: In function 'mapdif_': +b_ortho.c: In function 'b_ortho': b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -12315,12 +12367,9 @@ | ~~ | | | Integer {aka long int} -ci_entry.c:408:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 408 | printf(" Peigs: fil_mapvec_ node %d : 2nd argument is NULL i\n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -12341,12 +12390,6 @@ | ~~ | | | Integer {aka long int} -ci_entry.c:409:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 409 | printf("fil_mapvec_ %d \n", i); - | ~^ ~ - | | | - | int Integer {aka long int} - | %ld ci_entry.c:413:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 413 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem second argument is invalid \n", *me); | ~^ ~~~ @@ -12395,10 +12438,6 @@ | | | | int Integer {aka long int} | %ld -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ ci_entry.c:435:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 435 | printf("fil_mapvec_ %d \n", i); | ~^ ~ @@ -12408,79 +12447,22 @@ ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((long unsigned int)k * 8)' must not be NULL [-Waddress] 444 | if ( mapvec + k == NULL ) { | ^~ +mapdif1.c: In function 'mapdif1_': +mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 79 | Integer me; + | ^~ ci_entry.c:446:44: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 446 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -clustrxx4.c: In function 'clustrinv4_': -clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 84 | DoublePrecision eps; - | ^~~ -clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~ -clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~~~ ci_entry.c:447:30: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 447 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld -mapdif1.c: In function 'mapdif1_': -Compiling pdspgvx.c... -mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 79 | Integer me; - | ^~ -memreq_f.c: In function 'fmemreq_': -memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -choleski9.c: In function 'sub_chol0': -memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -memreq.c: In function 'memreq_': -memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ -memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pscale.c: In function 'pscale_': -pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~~~ -pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~ -pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~ -pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~~~~ pstein5.c: In function 'pstein5': pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", @@ -12502,66 +12484,19 @@ | ~~~~~~ | | | Integer {aka long int} -peigs_dlasq1.c: In function 'peigs_dlasq1': -peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 33 | printf(" error in ylasq1 info = %d \n", *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -exit2.c: In function 'l_exit_': -peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 34 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} +memreq.c: In function 'memreq_': +memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} | %ld -exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit2.c:61:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c: In function 'clustrfix_': -peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ -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; - | ^~~~~~ -memreq.c:105:32: warning: variable 'ptr_mxm25' set but not used [-Wunused-but-set-variable] - 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; - | ^~~~~~~~~ -memreq.c:105:21: warning: variable 'ptr_tred2' set but not used [-Wunused-but-set-variable] - 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; - | ^~~~~~~~~ -memreq.c:104:30: warning: variable 'ptr_clustrinv' set but not used [-Wunused-but-set-variable] - 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, - | ^~~~~~~~~~~~~ -clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -memreq.c:104:21: warning: variable 'ptr_mgs' set but not used [-Wunused-but-set-variable] - 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, - | ^~~~~~~ -memreq.c:103:58: warning: variable 'ptr_inv_it' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~ +memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 300 | printf( " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -12572,12 +12507,10 @@ | ~~ | | | Integer {aka long int} -memreq.c:103:45: warning: variable 'ptr_clustrf' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~~ -memreq.c:103:33: warning: variable 'ptr_pstebz' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~ +pscale.c: In function 'pscale_': +pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~~~ pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 300 | printf( " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -12588,31 +12521,36 @@ | ~~~~~~ | | | Integer {aka long int} -memreq.c:103:21: warning: variable 'ptr_dstebz' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~ -clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -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, - | ^~~~~~~~~ +pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~ +pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~ +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; + | ^~~~ mgscs.c: In function 'mgscs': -clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ +memreq_f.c: In function 'fmemreq_': mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); | ~^ ~~ | | | | int Integer {aka long int} | %ld +memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", | ~^ @@ -12623,12 +12561,12 @@ | ~~ | | | Integer {aka long 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); - | ^~~~~~~~~~~~ +memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", | ~^ @@ -12639,12 +12577,6 @@ | ~~~~~ | | | Integer {aka long int} -clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", | ~^ @@ -12655,26 +12587,77 @@ | ~~~~~~~ | | | Integer {aka long 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; - | ^~ -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; - | ^~~~ -clustrxx5.c: In function 'clustrinv5_': -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; - | ^~~~ -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) - | ^~~~~~~~~~~~ +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; + | ^~~~~~ +memreq.c:105:32: warning: variable 'ptr_mxm25' set but not used [-Wunused-but-set-variable] + 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; + | ^~~~~~~~~ +memreq.c:105:21: warning: variable 'ptr_tred2' set but not used [-Wunused-but-set-variable] + 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; + | ^~~~~~~~~ +memreq.c:104:30: warning: variable 'ptr_clustrinv' set but not used [-Wunused-but-set-variable] + 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, + | ^~~~~~~~~~~~~ +memreq.c:104:21: warning: variable 'ptr_mgs' set but not used [-Wunused-but-set-variable] + 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, + | ^~~~~~~ +memreq.c:103:58: warning: variable 'ptr_inv_it' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~ +memreq.c:103:45: warning: variable 'ptr_clustrf' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~~ +memreq.c:103:33: warning: variable 'ptr_pstebz' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~ +exit2.c: In function 'l_exit_': +memreq.c:103:21: warning: variable 'ptr_dstebz' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~ +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, + | ^~~~~~~~~ +exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit2.c:61:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c: In function 'peigs_dlasq1': +peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 33 | printf(" error in ylasq1 info = %d \n", *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 34 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ +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); + | ^~~~~~~~~~~~ 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; @@ -12682,6 +12665,17 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ +ortho.c: In function 'ortho': +ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} exit.c: In function 'g_exit2_': exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); @@ -12689,12 +12683,32 @@ | | | | int Integer {aka long int} | %ld +ortho.c:162:54: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); | ~^ ~~ | | | | int Integer {aka long int} | %ld +ortho.c:162:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} exit.c: In function 'g_exit_': exit.c:151:36: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 151 | fprintf(stderr, "G_EXIT: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); @@ -12714,6 +12728,10 @@ | | | | int Integer {aka long int} | %ld +clustrxx5.c: In function 'clustrinv5_': +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; @@ -12722,6 +12740,16 @@ inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ +clustrxx4.c: In function 'clustrinv4_': +clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 84 | DoublePrecision eps; + | ^~~ +clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~ +clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ pdspev_c.c: In function 'pdspev': pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); @@ -12775,105 +12803,65 @@ | ~~~~~~ | | | Integer {aka long int} +clustrfix.c: In function 'clustrfix_': pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld +clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 382 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld +pdspevx.c: In function 'pdspevx': +clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld 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 pdsptri.c... -pdspgv_c.c: In function 'pdspgv': -pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 320 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:319:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 320 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 353 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:352:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 353 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c: In function 'pdspevx': -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; - | ^~~~~ pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 353 | sprintf( filename, "pdspevx.%d", me); | ~^ ~~ | | | | int Integer {aka long int} | %ld +clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +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; + | ^~~~~~~~~~~ +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ pdspevx.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -12934,7 +12922,10 @@ | ~~~~~~ | | | Integer {aka long int} -Compiling peigs_cmod.f... +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) + | ^~~~~~~~~~~~ pdspevx.c:498:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 498 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); | ~^ ~~ @@ -12947,44 +12938,14 @@ | | | | int Integer {aka long int} | %ld -ortho.c: In function 'ortho': Compiling pipe_fut.c... -ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -ortho.c:162:54: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} +Compiling pmmLSL.c... pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -ortho.c:162:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ @@ -12997,53 +12958,6 @@ | | | | int Integer {aka long int} | %ld -pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] - 289 | Integer iscale; - | ^~~~~~ -pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~ -pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] - 278 | DoublePrecision fnormA; - | ^~~~~~ -pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~~ -pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~ -pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] - 267 | isize, nZ2, - | ^~~ -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... -Compiling pxerbla.c... -Compiling qsort.c... -Compiling resid.c... -Compiling residual.c... -Compiling sfnorm.c... -Compiling shellsort.c... -Compiling soluf.c... -Compiling sonenorm.c... pdspgvx.c: In function 'pdspgvx': pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13075,6 +12989,12 @@ | ~~ | | | Integer {aka long int} +pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -13085,6 +13005,15 @@ | ~~~~~~ | | | Integer {aka long int} +pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] + 289 | Integer iscale; + | ^~~~~~ +pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ +pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -13095,6 +13024,15 @@ | ~~ | | | Integer {aka long int} +pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ +pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~ +pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] + 278 | DoublePrecision fnormA; + | ^~~~~~ pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -13105,6 +13043,71 @@ | ~~~~~~ | | | Integer {aka long int} +pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] + 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, + | ^~~~~~~ +pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] + 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, + | ^~~~~~ +pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] + 267 | isize, nZ2, + | ^~~ +pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 266 | nproc, itmp, + | ^~~~~ +pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling pmmLUL.c... +pdspgvx.c:740:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +Compiling pmmlsl2.c... +pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +Compiling pxerbla.c... +Compiling qsort.c... +Compiling resid.c... pdsptri.c: In function 'pdsptri': pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13126,18 +13129,6 @@ | ~~~~~~ | | | Integer {aka long int} -pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -13158,79 +13149,127 @@ | ~~~~~~ | | | Integer {aka long int} -pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +pdspgv_c.c: In function 'pdspgv': +pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 320 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:319:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 320 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +Compiling sfnorm.c... +pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 353 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +Compiling residual.c... +pdspgv_c.c:352:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 353 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld +pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling shellsort.c... pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld +pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +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; + | ^~~~~ pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -pdspgvx.c:740:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -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; - | ^~~~~ -pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld +Compiling soluf.c... +Compiling sonenorm.c... +Compiling sort.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; | ^~~~~~ +Compiling sorteig.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 soort.c... 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 soort.c... +Compiling tred22.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; @@ -13238,11 +13277,13 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ -Compiling sort.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 treesort3.c... +Compiling tresid.c... +Compiling util.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, + | ^~~~~~ pxerbla.c: In function 'pxerbla2_': pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); @@ -13250,27 +13291,40 @@ | | | | int Integer {aka long int} | %ld -Compiling sorteig.c... -Compiling tred22.c... -Compiling treesort3.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... Compiling xerbla.c... +tred22.c: In function 'tred2': +tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld Compiling mapchk.c... Compiling pdiff.c... -Compiling pgexit.c... +soluf.c: In function 'upperUF_': 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; | ^~~~ +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ +Compiling pgexit.c... +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; + | ^~~~ +Compiling pstebz11.c... Compiling reducemap.c... Compiling pstebz10.c... mapchk.c: In function 'mapchk_': @@ -13280,21 +13334,8 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -Compiling pstebz11.c... -tred22.c: In function 'tred2': -tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld Compiling inv_it4.c... +Compiling inv_it3.c... Compiling inv_it5.c... xerbla.c: In function 'xerbla': xerbla.c:45:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] @@ -13313,42 +13354,24 @@ | ~~~~~ | | | Integer {aka long int} -Compiling inv_it3.c... Compiling peigs_tldlfact.c... Compiling clustrf5.c... -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; - | ^~~~ Compiling r_ritz.c... Compiling gdot.F... -pdiff.c: In function 'pdiff': -pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdiff.c:131:58: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", - | ~^ - | | - | int - | %ld - 132 | msg1, msg2, me, last_proc ); - | ~~ - | | - | Integer {aka long int} -pdiff.c:131:65: warning: format '%d' expects argument of type 'int', but argument 6 has type 'Integer' {aka 'long int'} [-Wformat=] - 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", - | ~^ - | | - | int - | %ld - 132 | msg1, msg2, me, last_proc ); - | ~~~~~~~~~ - | | - | Integer {aka long int} +pgexit.c: In function 'pgexit': +pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +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; + | ^~~~~~ pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -13365,24 +13388,6 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -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; - | ^~~ -pgexit.c: In function 'pgexit': -pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -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; - | ^~~~~~ pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -13412,10 +13417,47 @@ r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; | ^~~~ +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; + | ^~~ +pdiff.c: In function 'pdiff': +pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdiff.c:131:58: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", + | ~^ + | | + | int + | %ld + 132 | msg1, msg2, me, last_proc ); + | ~~ + | | + | Integer {aka long int} +pdiff.c:131:65: warning: format '%d' expects argument of type 'int', but argument 6 has type 'Integer' {aka 'long int'} [-Wformat=] + 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", + | ~^ + | | + | int + | %ld + 132 | msg1, msg2, me, last_proc ); + | ~~~~~~~~~ + | | + | Integer {aka long int} 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; | ^~~~~ +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; + | ^~~ pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -13440,12 +13482,6 @@ 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-openmpi/lib/LINUX64/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-openmpi/lib/LINUX64/libpeigs.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/src/c' @@ -13532,8 +13568,8 @@ Compiling mxcombv1.F... Compiling mxsubs.F... Compiling sum.F... -Compiling peigs_dgop.F... Compiling maxx.F... +Compiling peigs_dgop.F... mxbrod.F:84:20: 84 | integer srcpos @@ -13563,14 +13599,14 @@ Compiling mxm88_f.c... Compiling onenorm_f.c... Compiling ortho_f.c... -Compiling pdspevx_f.c... Compiling pdspev_f.c... +Compiling pdspevx_f.c... Compiling pdspgv_f.c... Compiling pdspgvx_f.c... Compiling resid_f.c... Compiling residual_f.c... -Compiling tresid_f.c... Compiling sonenorm_f.c... +Compiling tresid_f.c... Compiling choleski_f.c... Compiling inverse_f.c... bortho_f.c: In function 'bortho_': @@ -13584,6 +13620,7 @@ | ~~ | | | Integer {aka long int} +ortho_f.c: In function 'ortho_': bortho_f.c:120:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -13594,6 +13631,26 @@ | ~~ | | | Integer {aka long int} +ortho_f.c:115:46: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 116 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +ortho_f.c:115:56: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 116 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} bortho_f.c:120:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -13604,7 +13661,16 @@ | ~~ | | | Integer {aka long int} -pdspgv_f.c: In function 'pdspgv_': +ortho_f.c:115:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 116 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} pdspev_f.c: In function 'pdspev_': pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13616,17 +13682,6 @@ | ~~ | | | Integer {aka long int} -pdspevx_f.c: In function 'pdspevx_': -pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 160 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -13637,6 +13692,13 @@ | ~~~~~~ | | | Integer {aka long int} +pdspev_f.c:159:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx_f.c: In function 'pdspevx_': pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -13647,16 +13709,6 @@ | ~~ | | | Integer {aka long int} -pdspgv_f.c:159:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 160 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -13667,24 +13719,12 @@ | ~~~~~~ | | | Integer {aka long int} -pdspev_f.c:159:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdspgvx_f.c: In function 'pdspgvx_': pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13706,43 +13746,39 @@ | ~~~~~~ | | | Integer {aka long int} +pdspgv_f.c: In function 'pdspgv_': +pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 160 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgv_f.c:159:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 160 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} pdspgvx_f.c:192:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 192 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -ortho_f.c: In function 'ortho_': -ortho_f.c:115:46: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 116 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -ortho_f.c:115:56: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 116 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -ortho_f.c:115:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 116 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} +pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/ctof' rm -f libpeigs.a ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpeigs.a comm/*.o ctof/*.o src/c/*.o src/f77/*.o @@ -13901,15 +13937,16 @@ Compiling int_l1eall.F... Compiling int_l1eh1.F... Compiling int_l1eke.F... +Compiling int_l1eov.F... +Compiling int_l1epe.F... cando_sp.F:294:0: 294 | #define USE_TEXAS Warning: "USE_TEXAS" redefined -Compiling int_l1eov.F... :11:0: note: this is the location of the previous definition -Compiling int_l1epe.F... +Compiling int_l2e2c.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -13917,7 +13954,6 @@ :11:0: note: this is the location of the previous definition -Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... Compiling int_mem.F... @@ -13948,10 +13984,30 @@ 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... +intbd_2e4c.F:283:29: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +intbd_2e4c.F:293:32: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 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) +int_init.F:82:47: + + 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then + | 1 +...... + 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -13976,29 +14032,34 @@ 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 intp_1eov.F... +Compiling intp_1epe.F... +Compiling intp_2e2c.F... +Compiling intp_2e3c.F... Compiling intp_mpole.F... Compiling intp_1e1cpe.F... -intbd_2e4c.F:283:29: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intbd_2e4c.F:293:32: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 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) Compiling intp_2e3ct.F... Compiling intp_mpolel.F... Compiling intp_txyz.F... +intd_init.F:368:50: + + 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 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(8)/LOGICAL(8)). Compiling intpd_1e1cpe.F... Compiling intpd_1eke.F... +Compiling intpd_1eov.F... +Compiling intpd_1epe.F... +Compiling intpd_2e2c.F... +Compiling intpd_2e3c.F... +Compiling intpd_2e3ct.F... +Compiling intpd_mpolel.F... +Compiling intso_1e.F... +Compiling intd_1eso.F... +Compiling int_1epvpe.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -14007,19 +14068,6 @@ 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 intpd_1eov.F... -Compiling intpd_1epe.F... -Compiling intpd_2e2c.F... -Compiling intpd_2e3c.F... -int_init.F:82:47: - - 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then - | 1 -...... - 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling intpd_2e3ct.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -14028,20 +14076,16 @@ 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(8)/LOGICAL(8)). -Compiling intpd_mpolel.F... -Compiling intso_1e.F... -Compiling intd_1eso.F... -Compiling int_1epvpe.F... -intd_init.F:368:50: +exact_mem.F:71:54: - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 + 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) + | 2 ...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 + 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(8)/LOGICAL(8)). -Compiling int_vstat1e.F... Compiling int_1epxvpe.F... +Compiling int_vstat1e.F... Compiling intdd_1eecp1.F... Compiling int_1eelec.F... Compiling int_giaoh01.F... @@ -14061,14 +14105,6 @@ Compiling int_giaos100.F... Compiling cosmo_screen.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/api' -exact_mem.F:71:54: - - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 -...... - 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(8)/LOGICAL(8)). Compiling int_hf1sp.F... Compiling int_l2e4c.F... Compiling intb_init4c.F... @@ -14468,6 +14504,21 @@ 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +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(8) +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(8) +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(8) zeroint.F:174:72: 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) @@ -14508,21 +14559,6 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -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(8) -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(8) -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(8) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -14773,16 +14809,6 @@ 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(8) -big_service.F:805:72: - - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: - - 805 | s=zero - | ^ -note: 'zero' was declared here spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -15098,6 +15124,36 @@ 1241 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +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(8) +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(8) +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(8) +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(8) +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(8) +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(8) spec_calcint.F:2234:72: 2234 | * bl(map_ij),bl(map_kl) ) @@ -15133,6 +15189,16 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +big_service.F:805:72: + + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -15438,36 +15504,131 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:292:72: +precalc2.F:34:72: - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) + 34 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:42:72: - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) + 42 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:75:72: - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + 75 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:83:72: - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) + 83 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:312:72: - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + 312 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:317:72: - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + 317 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:336:72: + + 336 | * nkl_uniqe,bl(kl_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:341:72: + + 341 | * nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:351:72: + + 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:351:72: + + 351 | * 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(8) +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(8) +precalc2.F:357:72: + + 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:357:72: + + 357 | * 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(8) +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(8) +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(8) +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(8) +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(8) +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(8) +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(8) +precalc2.F:1346:72: + + 1346 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +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(8) +precalc2.F:1370:72: + + 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +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(8) +precalc2.F:1390:72: + + 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1390:72: + + 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(8) spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) @@ -15558,131 +15719,6 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -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(8) -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(8) -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(8) -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(8) -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(8) -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(8) -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(8) -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(8) -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(8) -precalc2.F:34:72: - - 34 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:42:72: - - 42 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:75:72: - - 75 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:83:72: - - 83 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:312:72: - - 312 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:317:72: - - 317 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:336:72: - - 336 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:341:72: - - 341 | * nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:351:72: - - 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:351:72: - - 351 | * 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(8) -precalc2.F:357:72: - - 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:357:72: - - 357 | * 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(8) -precalc2.F:1346:72: - - 1346 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1370:72: - - 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1390:72: - - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1390:72: - - 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(8) texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -15982,8 +16018,6 @@ Compiling ecp_matpi.F... Compiling ecp_matpr.F... Compiling ecp_radint0.F... -Compiling ecp_radint1.F... -Compiling ecp_radint2.F... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) @@ -15992,6 +16026,8 @@ 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_radint1.F... +Compiling ecp_radint2.F... Compiling ecp_s2ccoef.f... Compiling ecp_s2cnorm.F... Compiling ecp_so_ang.F... @@ -16006,33 +16042,33 @@ Compiling ecp_t2_init0.f... Compiling ecp_t2_init1.f... Compiling ecp_t2_init2.F... +Compiling ecp_t2_p0pow.F... +Compiling ecp_t2_p1pow.F... +Compiling ecp_up_k.f... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) | ^ Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] +Compiling ecp_local0.F... ecp_c2snorm.F:20:25: 20 | double precision wa,wb,wc,zero,half | ^ note: 'wa' was declared here -Compiling ecp_t2_p0pow.F... -Compiling ecp_t2_p1pow.F... -Compiling ecp_up_k.f... -Compiling ecp_local0.F... Compiling ecp_local1.F... Compiling ecp_local2.F... -Compiling ecp_locint1.F... Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... +Compiling ecp_locint1.F... Compiling ecp_t1_Q3int.F... Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... -Compiling ecp_t2_p4pow.F... Compiling ecp_ind_var.f... +Compiling ecp_t2_p4pow.F... Compiling ecp_gradient.F... Compiling ecp_grad_a.F... Compiling ecp_grad_b.F... @@ -16103,6 +16139,8 @@ Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... +Compiling hnd_giahnd.F... +Compiling hnd_giaxyz.F... hnd_sxyz.F:18:52: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -16118,9 +16156,8 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_giahnd.F... -Compiling hnd_giaxyz.F... Compiling hnd_jkwrys.F... +Compiling hnd_spdgia.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -16217,7 +16254,6 @@ 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_spdgia.F... Compiling hnd_pso.F... Compiling hnd_ops.F... Compiling hnd_dso.F... @@ -16284,6 +16320,7 @@ Compiling rel_2e4cd_sf.F... Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... +Compiling rel_SSSSd.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -16292,7 +16329,6 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_SSSSd.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -16432,8 +16468,8 @@ Compiling schwarz_tidy.F... Compiling int2e_balance.F... Compiling vectors.F... -Compiling ga_cont_blk.F... Compiling scf_sym_scr.F... +Compiling ga_cont_blk.F... Compiling mull_pop.F... Compiling matrix_exp.F... Compiling scf_pstat.F... @@ -16455,6 +16491,8 @@ Compiling rohf.F... Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... +Compiling rohf_canon.F... +Compiling rohf_k2cf.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -16471,6 +16509,7 @@ 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(8)/INTEGER(8)). +Compiling rohf_shift.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -16487,14 +16526,10 @@ 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) -movecs_lock.F:77:26: - - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 -...... - 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_precon.F... +Compiling rohf_step.F... +Compiling rohf_rotate.F... +Compiling scf_get_info.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -16503,7 +16538,14 @@ 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(8)). -Compiling rohf_canon.F... +movecs_lock.F:77:26: + + 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) + | 2 +...... + 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) movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -16512,7 +16554,26 @@ 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 rohf_k2cf.F... +Compiling rohf_hscale.F... +Compiling fock_2e_file.F... +scf.F:193:9: + + 191 | & cam_exch)) cam_exch=.false. + | 2 + 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, + 193 | & cam_omega)) cam_omega=0.d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +scf.F:307:56: + + 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) + | 2 +...... + 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(8)). +Compiling rohf_hxx.F... +Compiling rohf_fock.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -16561,10 +16622,12 @@ 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_precon.F... -Compiling rohf_shift.F... -Compiling rohf_step.F... -Compiling rohf_rotate.F... +Compiling rohf_fock2g.F... +Compiling scf_movecs.F... +Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... +Compiling rohf_h1e.F... +Compiling rohf_dens.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -16573,6 +16636,7 @@ 113 | if (.not. rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling movecs_phase.F... scf_vec_guess.F:134:25: 124 | & 32, 32, g_tmp)) call errquit('scf_v_g: tmp MOs', 0, @@ -16661,79 +16725,18 @@ 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) -scf.F:193:9: - - 191 | & cam_exch)) cam_exch=.false. - | 2 - 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, - 193 | & cam_omega)) cam_omega=0.d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -scf.F:307:56: - - 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) - | 2 -...... - 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(8)). -Compiling scf_get_info.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(8)/REAL(8)). -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(8)). -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(8)). -Compiling rohf_hscale.F... -rohf_wrap.F:209:58: - - 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 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(8)/REAL(8)). -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... -Compiling rohf_fock.F... -Compiling rohf_fock2g.F... -Compiling scf_movecs.F... -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... -Compiling rohf_hessv2.F... -Compiling rohf_dens.F... -Compiling movecs_phase.F... -Compiling riscf_fock.F... Compiling riscf_init.F... Compiling riscf_list.F... Compiling riscf_tidy.F... +Compiling riscf_fock.F... Compiling riscf_trans.F... Compiling do_riscf.F... Compiling riscf_dovecs.F... Compiling rohf_scat.F... Compiling uhf.F... -Compiling fock_2e_rep.F... Compiling uhf_hessv.F... Compiling uhf_hessv2.F... -Compiling print_integ_list.F... +Compiling fock_2e_rep.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -16782,16 +16785,92 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling print_integ_list.F... Compiling print_1eints.F... Compiling riscf_square.F... -Compiling riscf_io.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(8)/REAL(8)). Compiling movecs_pr_anal.F... Compiling rohf_lagr.F... +Compiling riscf_io.F... Compiling rohf_diis.F... Compiling rhf_fock.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(8)). +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(8)). Compiling multipole.F... Compiling ga_mat_to_vec.F... +rohf_fock.F:255:25: + + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 +...... + 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_fock.F:255:46: + + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 +...... + 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_fock.F:269:25: + + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 +...... + 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_fock.F:269:46: + + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 +...... + 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling movecs_frag.F... +Compiling localize.F... +Compiling fock_xc.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 fock_j_fit.F... +riscf_square.F:75:57: + + 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) + | 2 +...... + 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(8)). riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -16800,14 +16879,31 @@ 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(8)). -scf_movecs.F:94:40: +Compiling int_dip_ga.F... +Compiling uhf_jkfac.F... +Compiling rohf_jkfac.F... +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +Compiling ga_get2eri.F... +rohf_wrap.F:209:58: - 16 | $ g_movecs)) - | 2 + 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 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) + 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(8)/REAL(8)). +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... +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -16848,47 +16944,14 @@ 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(8)/INTEGER(8)). -rohf_fock.F:255:25: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_fock.F:255:46: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_fock.F:269:25: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_fock.F:269:46: +movecs_frag.F:84:63: - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 + 56 | $ call errquit('movecs_fragment: no fragment info?',0, + | 2 ...... - 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 + 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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(8)/LOGICAL(8)). -Compiling localize.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -17001,67 +17064,61 @@ 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) -Compiling int_dip_ga.F... -riscf_square.F:75:57: - - 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) - | 2 -...... - 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(8)). -Compiling fock_xc.F... -Compiling fock_j_fit.F... -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... -Compiling rohf_hessv3.F... -Compiling fock_2e_cam.F... -Compiling ga_get2eri.F... -Compiling scf_frozemb.F... -Compiling print_integrals.F... -Compiling rohf_hessv3_ext.F... -Compiling rohf_hessv2_ext.F... -movecs_frag.F:84:63: - - 56 | $ call errquit('movecs_fragment: no fragment info?',0, - | 2 -...... - 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling uhf_hessv2_ext.F... -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' 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) -rohf_diis.F:164:23: +fock_xc.F:117:54: - 164 | $ g_movecs, 0.d0, g_tmp ) - | 1 + 103 | & calc_type)) then + | 2 ...... - 414 | $ g_tmp2, 0.d0, g_tmp1 ) - | 2 + 117 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +fock_xc.F:194:28: + + 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) +fock_xc.F:205:44: + + 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, + | 1 +Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) +fock_xc.F:359:33: + + 359 | 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: +fock_xc.F:360:12: - 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, - | 1 + 360 | & g_xc,blo,bhi) + | 1 ...... - 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, - | 2 + 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: +fock_xc.F:366:33: - 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) + 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) fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -17110,56 +17167,35 @@ 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) -fock_xc.F:117:54: - - 103 | & calc_type)) then - | 2 -...... - 117 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fock_xc.F:194:28: - - 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) -fock_xc.F:205:44: - - 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, - | 1 -Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_xc.F:359:33: +scf_get_info.F:363:58: - 359 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 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:360:12: + 550 | $ MT_LOG, 1, okeep)) okeep = .false. + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +rohf_diis.F:164:23: - 360 | & g_xc,blo,bhi) - | 1 + 164 | $ g_movecs, 0.d0, g_tmp ) + | 1 ...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 + 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: +rohf_diis.F:167:54: - 366 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 + 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, + | 1 ...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 + 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: +rohf_diis.F:174:34: - 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) + 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) rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -17213,6 +17249,16 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +rohf_hessv3_ext.F:88:11: + + 88 | & g_movecs, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +rohf_hessv3_ext.F:429:11: + + 429 | & g_movecs, ! in : MO coefficients + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -17269,16 +17315,6 @@ 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rohf_hessv3_ext.F:88:11: - - 88 | & g_movecs, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:429:11: - - 429 | & g_movecs, ! in : MO coefficients - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -17455,6 +17491,7 @@ 2779 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... @@ -17463,7 +17500,6 @@ Compiling fock_scale.F... Compiling fock_densc.F... Compiling schwarz_atom.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' Compiling comp4_ext.F... Compiling schwarz_sh.F... Compiling int2e_file.F... @@ -17488,6 +17524,26 @@ 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) +ao_replicated.F:988:72: + + 988 | do i = ilo, ihi + | ^ +Warning: 'ilo' may be used uninitialized [-Wmaybe-uninitialized] +ao_replicated.F:916:17: + + 916 | integer ilo, ihi, inprim, ingen, itype + | ^ +note: 'ilo' declared here +ao_replicated.F:988:72: + + 988 | do i = ilo, ihi + | ^ +Warning: 'ihi' may be used uninitialized [-Wmaybe-uninitialized] +ao_replicated.F:916:22: + + 916 | integer ilo, ihi, inprim, ingen, itype + | ^ +note: 'ihi' declared here Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... @@ -17512,6 +17568,16 @@ 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) | 1 Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) +vsint.F:999:72: + + 999 | n4=n5 + | ^ +Warning: 'n5' is used uninitialized [-Wuninitialized] +vsint.F:999:11: + + 999 | n4=n5 + | ^ +note: 'n5' was declared here solver.F:1030:15: 1029 | do j = 0,lmax @@ -17542,36 +17608,6 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -vsint.F:999:72: - - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here -ao_replicated.F:988:72: - - 988 | do i = ilo, ihi - | ^ -Warning: 'ilo' may be used uninitialized [-Wmaybe-uninitialized] -ao_replicated.F:916:17: - - 916 | integer ilo, ihi, inprim, ingen, itype - | ^ -note: 'ilo' declared here -ao_replicated.F:988:72: - - 988 | do i = ilo, ihi - | ^ -Warning: 'ihi' may be used uninitialized [-Wmaybe-uninitialized] -ao_replicated.F:916:22: - - 916 | integer ilo, ihi, inprim, ingen, itype - | ^ -note: 'ihi' declared here newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -17624,6 +17660,7 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -17634,7 +17671,6 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -18312,11 +18348,6 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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_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) @@ -18325,6 +18356,11 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -18333,22 +18369,6 @@ 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(8)). -dft_main0d.F:118:59: - - 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) - | 2 -...... - 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_main0d.F:140:50: - - 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) - | 2 -...... - 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -18370,6 +18390,22 @@ 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(8)/REAL(8)). +dft_main0d.F:118:59: + + 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) + | 2 +...... + 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_main0d.F:140:50: + + 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) + | 2 +...... + 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -18533,8 +18569,8 @@ Compiling dft_roks_hessv_2e.F... Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... -Compiling dft_roks_search_precond.F... Compiling dft_roks_nr_solve.F... +Compiling dft_roks_search_precond.F... Compiling dft_roks_step_energy.F... Compiling dft_uks_energy.F... Compiling dft_uks_hessv_2e.F... @@ -18614,14 +18650,6 @@ 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -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(8)). dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -18646,6 +18674,14 @@ 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(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/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 @@ -18689,6 +18725,78 @@ 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) + | 2 + 485 | else + 486 | call intdd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_gradients_so.F:526:33: + + 524 | call intd_init(rtdb,2,nmo) + | 2 + 525 | else + 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) +grad_force_so.F:269:63: + + 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 268 | $ ocdfit = .false. + 269 | 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(8)). +dft_scf_so.F:310:37: + + 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 310 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_scf_so.F:707:60: + + 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 707 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_scf_so.F:1288:48: + + 1253 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) + | 2 +...... + 1288 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_scf_so.F:1885:32: + + 1883 | call ecce_print1 ('iteration counter', mt_int, iter, 1) + | 2 + 1884 | call ecce_print1 ('iterative total energy difference', + 1885 | & mt_dbl, -etold+etnew, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_scf_so.F:2315:53: + + 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 2315 | 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_scf_so.F:2340:53: + + 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 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) diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -18784,78 +18892,6 @@ 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_gradients_so.F:486:34: - - 484 | call intdd_init(rtdb,2,nmo) - | 2 - 485 | else - 486 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients_so.F:526:33: - - 524 | call intd_init(rtdb,2,nmo) - | 2 - 525 | else - 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) -dft_scf_so.F:310:37: - - 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 310 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_scf_so.F:707:60: - - 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 707 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf_so.F:1288:48: - - 1253 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) - | 2 -...... - 1288 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf_so.F:1885:32: - - 1883 | call ecce_print1 ('iteration counter', mt_int, iter, 1) - | 2 - 1884 | call ecce_print1 ('iterative total energy difference', - 1885 | & mt_dbl, -etold+etnew, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf_so.F:2315:53: - - 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 2315 | 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_scf_so.F:2340:53: - - 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 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) -grad_force_so.F:269:63: - - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | 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(8)). vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -19010,6 +19046,10 @@ Compiling xc_cpkzb99.F... Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... +Compiling xc_ctpss03.F... +Compiling xc_oep.F... +Compiling xc_sic_pert.F... +Compiling xc_sic.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -19018,9 +19058,6 @@ 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_ctpss03.F... -Compiling xc_oep.F... -Compiling xc_sic_pert.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -19031,7 +19068,6 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_sic.F... Compiling localize_sic.F... Compiling xc_optx.F... Compiling xc_optc.F... @@ -19096,6 +19132,8 @@ | ^ note: 'nlfac' was declared here Compiling xc_camb88.F... +Compiling xc_att_xc.F... +Compiling xc_camxpbe96.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -19206,8 +19244,10 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here -Compiling xc_att_xc.F... -Compiling xc_camxpbe96.F... +Compiling xc_camxlsd.F... +Compiling hse08fx.F... +Compiling xc_xsogga.F... +Compiling xc_xwpbe.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -19248,10 +19288,9 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -Compiling xc_camxlsd.F... -Compiling xc_xwpbe.F... -Compiling hse08fx.F... -Compiling xc_xsogga.F... +Compiling xc_xmvs15.F... +Compiling xc_xm11.F... +Compiling xc_xmn12.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -19292,14 +19331,8 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here -Compiling xc_xmvs15.F... -Compiling xc_xm11.F... -Compiling xc_xmn12.F... Compiling xc_xmn15.F... Compiling xc_csogga.F... -Compiling xc_cm11.F... -Compiling steric_energy.F... -Compiling xc_3rd_deriv.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -19340,99 +19373,7 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_xpw86.F... -Compiling xc_xb86b.F... -Compiling xc_xdm.F... -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:190:72: - - 190 | fa2 = CcA(2) *Ffrac**F2 - | ^ -Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[2]' was declared here -xc_csogga.F:191:72: - - 191 | fa3 = CcA(3) *Ffrac**F3 - | ^ -Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[3]' was declared here -xc_csogga.F:192:72: - - 192 | fa4 = CcA(4) *Ffrac**F4 - | ^ -Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[4]' was declared here -xc_csogga.F:193:72: - - 193 | fa5 = CcA(5) *Ffrac**F5 - | ^ -Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[5]' was declared here -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:196:72: - - 196 | fb2 = CcB(2) *Fexp**F2 - | ^ -Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[2]' was declared here -xc_csogga.F:197:72: - - 197 | fb3 = CcB(3) *Fexp**F3 - | ^ -Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[3]' was declared here -xc_csogga.F:198:72: - - 198 | fb4 = CcB(4) *Fexp**F4 - | ^ -Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[4]' was declared here -xc_csogga.F:199:72: - - 199 | fb5 = CcB(5) *Fexp**F5 - | ^ -Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[5]' was declared here +Compiling xc_cm11.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -19468,7 +19409,6 @@ 267 | fa3 = CxA3 *Ffrac**F3 | ^ Warning: 'cxa3' may be used uninitialized [-Wmaybe-uninitialized] -Compiling ts_eval_fnl.F... xc_xsogga.F:56:42: 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 @@ -19544,22 +19484,107 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here +Compiling steric_energy.F... +Compiling xc_3rd_deriv.F... +Compiling xc_xpw86.F... +Compiling xc_xb86b.F... +Compiling xc_xdm.F... +Compiling ts_eval_fnl.F... Compiling ts_tf.F... -Compiling ts_vw.F... Compiling xc_xn12.F... +Compiling ts_vw.F... Compiling xc_xscan.F... Compiling xc_cscan.F... -Compiling xc_xscanl.F... -Compiling xc_cscanl.F... -Compiling ts_pc.F... -Compiling xc_xncap.F... -Compiling xc_xr2scan.F... -Compiling xc_xr2scanl.F... -Compiling xc_cr2scan.F... -Compiling xc_cr2scanl.F... -Compiling xc_hcth_extra.F... -Compiling xc_rhogen_adft.F... -Compiling xc_tabcd_adft.F... +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:190:72: + + 190 | fa2 = CcA(2) *Ffrac**F2 + | ^ +Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[2]' was declared here +xc_csogga.F:191:72: + + 191 | fa3 = CcA(3) *Ffrac**F3 + | ^ +Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[3]' was declared here +xc_csogga.F:192:72: + + 192 | fa4 = CcA(4) *Ffrac**F4 + | ^ +Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[4]' was declared here +xc_csogga.F:193:72: + + 193 | fa5 = CcA(5) *Ffrac**F5 + | ^ +Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[5]' was declared here +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:196:72: + + 196 | fb2 = CcB(2) *Fexp**F2 + | ^ +Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[2]' was declared here +xc_csogga.F:197:72: + + 197 | fb3 = CcB(3) *Fexp**F3 + | ^ +Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[3]' was declared here +xc_csogga.F:198:72: + + 198 | fb4 = CcB(4) *Fexp**F4 + | ^ +Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[4]' was declared here +xc_csogga.F:199:72: + + 199 | fb5 = CcB(5) *Fexp**F5 + | ^ +Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[5]' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -19720,8 +19745,27 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here +Compiling xc_cscanl.F... +Compiling ts_pc.F... +Compiling xc_xscanl.F... +Compiling xc_xncap.F... +Compiling xc_xr2scan.F... +Compiling xc_xr2scanl.F... +Compiling xc_cr2scan.F... +Compiling xc_cr2scanl.F... +Compiling xc_hcth_extra.F... +Compiling xc_rhogen_adft.F... +Compiling xc_tabcd_adft.F... Compiling xc_vdw_main.F... Compiling xc_vdw_util.F... +xc_xdm.F:29:56: + + 25 | & lxdm)) lxdm = 0 + | 2 +...... + 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(8)/INTEGER(8)). xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -19882,14 +19926,6 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -xc_xdm.F:29:56: - - 25 | & lxdm)) lxdm = 0 - | 2 -...... - 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(8)/INTEGER(8)). xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -20239,30 +20275,6 @@ 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) -grid_setrad.F:121:58: - - 46 | & tol_reset)) tol_reset = .true. - | 2 -...... - 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(8)). -grid_acc_def.F:336:57: - - 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_acc_def.F:598:56: - - 420 | & job_grid_acc)) - | 2 -...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -20271,6 +20283,14 @@ 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +grid_setrad.F:121:58: + + 46 | & tol_reset)) tol_reset = .true. + | 2 +...... + 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(8)). grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -20287,6 +20307,22 @@ 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_acc_def.F:336:57: + + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_acc_def.F:598:56: + + 420 | & job_grid_acc)) + | 2 +...... + 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -20337,53 +20373,6 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -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) - | 2 -...... - 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_quadv0.F:779:60: - - 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:911:47: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_sswold.F:91:72: - - 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 - | ^ -Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] -grid_sswold.F:36:26: - - 36 | double precision ass,distnc,distnn,wsum - | ^ -note: 'ass' was declared here grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -20448,6 +20437,53 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +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) + | 2 +...... + 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_quadv0.F:779:60: + + 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_quadv0.F:911:47: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_sswold.F:91:72: + + 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 + | ^ +Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] +grid_sswold.F:36:26: + + 36 | double precision ass,distnc,distnn,wsum + | ^ +note: 'ass' was declared here grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -20573,6 +20609,22 @@ 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dftg_gridv0b.F:332:22: + + 294 | & natoms, 1,1,1, + | 2 +...... + 332 | N natoms, curatoms, ncuratoms, 1, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dftg_gridv0b.F:574:14: + + 549 | & 0d0,0,3*ncuratoms, + | 2 +...... + 574 | & curatoms, ncuratoms, 1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -20586,27 +20638,11 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-2 and scalar) -dftg_gridv0b.F:332:22: - - 294 | & natoms, 1,1,1, - | 2 -...... - 332 | N natoms, curatoms, ncuratoms, 1, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dftg_gridv0.F:33:33: 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) -dftg_gridv0b.F:574:14: - - 549 | & 0d0,0,3*ncuratoms, - | 2 -...... - 574 | & curatoms, ncuratoms, 1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -20767,38 +20803,6 @@ 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(8)). -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(8)/LOGICAL(8)). -tddft_lanczos_tda.F:148:60: - - 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 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(8)/LOGICAL(8)). -tddft_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 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) -tddft_restart.F:94:42: - - 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) - | 2 -...... - 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_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20879,14 +20883,30 @@ 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(8)). -tddft_prod_v.F:161:51: +tddft_basis.F:105:29: - 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(8)). + 61 | call int_init(rtdb, 1, cd_bas_han) + | 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) +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(8)/LOGICAL(8)). +tddft_lanczos_tda.F:148:60: + + 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 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(8)/LOGICAL(8)). tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -20903,6 +20923,22 @@ 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(8)/LOGICAL(8)). +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(8)). +tddft_restart.F:94:42: + + 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) + | 2 +...... + 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_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -20982,6 +21018,12 @@ Compiling tddft_grad_print_result.F... Compiling tddft_grad_print_array.F... Compiling tddft_grad_compute_energy.F... +Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... +Compiling tddft_grad_fxc_l.F... +Compiling tddft_grad_fix_exc.F... +Compiling tddft_grad_store_gradient.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -20990,7 +21032,22 @@ 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling tddft_grad_anti_symmetrize.F... +tddft_grad_compute_w.F:565:60: + + 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 +...... + 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(8)/LOGICAL(8)). +tddft_grad_input.F:45:19: + + 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) + | 2 +...... + 45 | & 1,solve_thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tddft_gradient.F:475:61: 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -21007,31 +21064,11 @@ 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_gxc.F... -Compiling tddft_grad_irreg_acc.F... -Compiling tddft_grad_fxc_l.F... -Compiling tddft_grad_fix_exc.F... -tddft_grad_input.F:45:19: - - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 -...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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... -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_dxcdmat.F... +Compiling tddft_grad_dfxc.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -21040,6 +21077,14 @@ 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(8)/LOGICAL(8)). +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_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -21064,26 +21109,6 @@ 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) -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) - | 2 -...... - 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(8)/LOGICAL(8)). -tddft_grad_compute_w.F:565:60: - - 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 -...... - 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(8)/LOGICAL(8)). tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -21108,6 +21133,17 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_grad_solve_load_x.F:121:28: + + 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) + | 2 +...... + 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(8)/LOGICAL(8)). +Compiling tddft_grad_quadv0b.F... +Compiling tddft_grad_dvxc.F... +Compiling tddft_grad_mpole.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft_grad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o @@ -21164,68 +21200,61 @@ 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) -dft_zora_utils_so.F:284:29: - - 283 | call ga_dgop(20166102, evals, noc, '+') - | 2 - 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) -dft_zora_EPR.F:47:32: +dft_zora_utils.F:281:32: - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 + 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis + | 2 ...... - 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis - | 2 + 281 | & mt_log,1,skip_csAOev)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -zora_getv_so.F:282:72: +zora_getv_sf.F:293:72: - 282 | g_dens(1)=g_dens0(1) + 293 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: +zora_getv_sf.F:294:72: - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -zora_getv_sf.F:293:72: +zora_getv_so.F:282:72: - 293 | g_dens(1)=g_dens0(1) + 282 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: +zora_getv_so.F:283:72: - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -dft_zora_utils.F:281:32: +dft_zora_EPR.F:47:32: - 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis - | 2 -...... - 281 | & mt_log,1,skip_csAOev)) + 47 | & mt_log,1,do_prntNMRCS)) ! FA | 1 +...... + 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(8)/INTEGER(8)). dft_zora_utils.F:213:72: @@ -21237,16 +21266,29 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here -dft_zora_EPR.F:376:72: +dft_zora_utils_so.F:284:29: - 376 | factor=(-0.25d0)*coeffpol*ppt - | ^ -Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_EPR.F:339:39: + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 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) +dft_zora_Hyperfine.F:1515:38: - 339 | double precision toac(2),coeffpol,toscale - | ^ -note: 'coeffpol' was declared here + 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(8)/INTEGER(8)). dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -21263,6 +21305,16 @@ 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(8)/INTEGER(8)). +dft_zora_EPR.F:376:72: + + 376 | factor=(-0.25d0)*coeffpol*ppt + | ^ +Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_EPR.F:339:39: + + 339 | double precision toac(2),coeffpol,toscale + | ^ +note: 'coeffpol' was declared here dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -21319,22 +21371,16 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -dft_zora_Hyperfine.F:1515:38: +dft_zora_Hyperfine.F:814:72: - 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: + 814 | & nexc) + | ^ +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:33: - 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(8)/INTEGER(8)). + 782 | integer l_zetanuc,k_zetanuc + | ^ +note: 'k_zetanuc' declared here dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -21351,16 +21397,6 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -dft_zora_Hyperfine.F:814:72: - - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:33: - - 782 | integer l_zetanuc,k_zetanuc - | ^ -note: 'k_zetanuc' declared here dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -21439,21 +21475,6 @@ Compiling zmat_compare.F... Compiling elem_compare.F... Compiling calc_array_partitioning.F... -zmat_checksum.F:44:72: - - 44 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_spectral_range.F:55:72: - - 55 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_max_abs_elem.F:47:72: - - 47 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -21470,6 +21491,21 @@ 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)). +zmat_max_abs_elem.F:47:72: + + 47 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_spectral_range.F:55:72: + + 55 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_checksum.F:44:72: + + 44 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -21640,6 +21676,14 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) +rt_tddft_calc_dip_contribs.F:207:25: + + 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) + | 2 +...... + 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -21656,14 +21700,6 @@ 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_calc_dip_contribs.F:207:25: - - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 2 -...... - 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -21694,6 +21730,22 @@ 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_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(8)/REAL(8)). rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -21722,22 +21774,6 @@ 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_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(8)/REAL(8)). -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_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -21768,50 +21804,6 @@ 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: - - 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_spatial_potential.F:111:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 111 | $ mt_int, 3, nq)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_spatial_potential.F:115:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_spatial_potential.F:119:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 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_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -21877,6 +21869,50 @@ 650 | $ charge_tot, trim(outstr)) | 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: + + 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_spatial_potential.F:111:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 111 | $ mt_int, 3, nq)) call errquit (pname// + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_spatial_potential.F:115:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_spatial_potential.F:119:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 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) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/rtutils' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o @@ -21895,14 +21931,14 @@ Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... Compiling rt_tddft_input.F... -rt_tddft_input_put_defaults.F:110:20: +rt_tddft_input_mocap.F:120:61: - 63 | $ mt_log,1,.true.)) - | 2 + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 ...... - 110 | $ mt_dbl,1,tol_zero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) @@ -21911,14 +21947,14 @@ 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input_mocap.F:120:61: +rt_tddft_input_put_defaults.F:110:20: - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 + 63 | $ mt_log,1,.true.)) + | 2 ...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). + 110 | $ mt_dbl,1,tol_zero)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -22001,22 +22037,6 @@ Compiling rt_tddft_init_common.F... Compiling rt_tddft_clean.F... Compiling task_rt_tddft.F... -rt_tddft_init_rtdb.F:38:22: - - 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// - | 2 -...... - 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_init_common.F:79:22: - - 66 | $ mt_dbl, 1, local_d_conv)) then - | 2 -...... - 79 | $ mt_log, 1, dft_converged)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_init_coulcdfit.F:217:72: 217 | params%iwhat_max = iwhat_max @@ -22047,6 +22067,22 @@ 44 | integer fd | ^ note: 'fd' was declared here +rt_tddft_init_rtdb.F:38:22: + + 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// + | 2 +...... + 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_init_common.F:79:22: + + 66 | $ mt_dbl, 1, local_d_conv)) then + | 2 +...... + 79 | $ mt_log, 1, dft_converged)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_init_check_params.F:41:72: 41 | call rt_tddft_init_check_fields (params) @@ -22357,14 +22393,6 @@ 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -rimp2.F:130:54: - - 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -22373,6 +22401,14 @@ 124 | $ Mem_Avail, MA_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +rimp2.F:130:54: + + 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling rimp2_denom.F... Compiling sum_pairs.F... Compiling xf3ci_s12a.F... @@ -22406,8 +22442,8 @@ 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... @@ -22447,14 +22483,6 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -stpr_walk.F:176:14: - - 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) - | 2 -...... - 176 | $ okeepgeom)) okeepgeom = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). stpr_gh_at.F:244:72: 244 | & ('stpr_gen_hess_at: reference point energy+grad failed',7) @@ -22468,6 +22496,14 @@ 371 | & rank_hess,dbl_mb(k_gradm))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +stpr_walk.F:176:14: + + 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) + | 2 +...... + 176 | $ okeepgeom)) okeepgeom = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling stpr_partit.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/stepper' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/stepper' @@ -22619,15 +22655,6 @@ 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling driver_input.F... -driver_input.F:60:60: - - 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) - | 2 -...... - 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -22667,6 +22694,15 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling driver_input.F... +driver_input.F:60:60: + + 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) + | 2 +...... + 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdriver.lock @@ -22714,7 +22750,6 @@ 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/mepgs' mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -22762,6 +22797,7 @@ 3287 | 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(8)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/mepgs' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/mepgs' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/liboptim.a mepgs_drv.o mepgs_input.o @@ -22773,7 +22809,6 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' Compiling tropt_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' -Compiling tropt_input.F... tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) @@ -22797,6 +22832,7 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling tropt_input.F... tropt_input.F:48:59: 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) @@ -22940,20 +22976,20 @@ 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cphf_solve4.F:153:11: +cphf_solve.F:156:11: - 151 | $ precond_tol)) precond_tol=1d-4 + 152 | $ lshift)) lshift=0.0d0 | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 +...... + 156 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:206:61: +cphf_solve.F:198:61: - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve2.F:166:11: @@ -22972,20 +23008,20 @@ 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve.F:156:11: +cphf_solve4.F:153:11: - 152 | $ lshift)) lshift=0.0d0 + 151 | $ precond_tol)) precond_tol=1d-4 | 2 -...... - 156 | $ max_precond_iter)) max_precond_iter = 100 + 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, + 153 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve.F:198:61: +cphf_solve4.F:206:61: - 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve3.F:227:11: @@ -23032,8 +23068,8 @@ Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... -Compiling ccsd_idx34.F... Compiling ccsd_idx2.F... +Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_nb.F... @@ -23053,14 +23089,6 @@ Compiling cputime.F... Compiling rddcom.F... Compiling ccsd_input.F... -ccsd_get_param.F:21:22: - - 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. - | 2 - 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', - 21 | $ MT_INT, 1, maxit)) maxit = 20 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... Compiling ccsd_pzamp.F... @@ -23129,6 +23157,16 @@ 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_zsig2.F... +ccsd_get_param.F:21:22: + + 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. + | 2 + 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', + 21 | $ MT_INT, 1, maxit)) maxit = 20 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_z2pm.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') @@ -23137,6 +23175,9 @@ 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(8)). +Compiling ccsd_tzintb.F... +Compiling ccsd_mem.F... +Compiling ccsd_tzinta.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -23153,13 +23194,9 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_zsig2.F... -Compiling ccsd_z2pm.F... -Compiling ccsd_tzinta.F... -Compiling ccsd_tzintb.F... -Compiling ccsd_mem.F... Compiling ccsd_pstat.F... Compiling convert_single_double.F... +Compiling ccsd_aosig.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -23176,7 +23213,6 @@ 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(8)/REAL(8)). -Compiling ccsd_aosig.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -23372,8 +23408,8 @@ Compiling vib_prdata.F... Compiling vib_prntpd.F... Compiling vib_rdinp.F... -Compiling vib_tors.F... Compiling vib_setup.F... +Compiling vib_tors.F... Compiling vib_transp.F... Compiling vib_vib.F... Compiling vib_wmatrix.F... @@ -23422,6 +23458,14 @@ 46 | double precision Temp | ^ note: 'temp' was declared here +vib_zone_input.F:138:26: + + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 2 +...... + 138 | > dbl_mb(kvs(1)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -23438,14 +23482,6 @@ 252 | & mt_log,1,overwrite_files)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -vib_zone_input.F:138:26: - - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 -...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -23486,8 +23522,8 @@ Compiling mcscf_etr.F... Compiling mcscf_fcore.F... Compiling mcscf_fock.F... -Compiling mcscf_ohv.F... Compiling mcscf_hdiag.F... +Compiling mcscf_ohv.F... Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... @@ -23708,14 +23744,19 @@ Compiling pre_links.F... Compiling pre_master.F... Compiling pre_merge.F... +Compiling pre_misfit.F... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... +Compiling pre_mkrst.F... +Compiling pre_mknoe.F... +Compiling pre_mkseq.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_misfit.F... -Compiling pre_mkfrg.F... -Compiling pre_mklist.F... +Compiling pre_mksgm.F... +Compiling pre_mktop.F... pre_admin.F:178:72: 178 | return @@ -23726,8 +23767,7 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here -Compiling pre_mknoe.F... -Compiling pre_mkrst.F... +Compiling pre_modify.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -23736,7 +23776,12 @@ 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(8)/REAL(8)). -Compiling pre_mkseq.F... +Compiling pre_multip.F... +Compiling pre_namiup.F... +Compiling pre_natyps.F... +Compiling pre_nonbon.F... +Compiling pre_nucleic.F... +Compiling pre_orient.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -23757,6 +23802,16 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here +Compiling pre_params.F... +Compiling pre_parcnv.F... +Compiling pre_paths.F... +Compiling pre_paths2.F... +Compiling pre_pdbseq.F... +Compiling pre_protein.F... +Compiling pre_rdgeom.F... +Compiling pre_pdbsiz.F... +Compiling pre_rstmod.F... +Compiling pre_rdpdb.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -23807,57 +23862,12 @@ 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_mksgm.F... -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -Warning: 'tran[0]' is used uninitialized [-Wuninitialized] -pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] -pre_collaps.F:278:72: - - 278 | xs(k,i)=xs(k,i)+root*tran(k) - | ^ -Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -note: 'tran[2]' was declared here -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... -Compiling pre_orient.F... -Compiling pre_parcnv.F... -Compiling pre_params.F... -Compiling pre_paths.F... -Compiling pre_paths2.F... -Compiling pre_pdbseq.F... -Compiling pre_pdbsiz.F... -Compiling pre_protein.F... -Compiling pre_rdpdb.F... -Compiling pre_rdgeom.F... -Compiling pre_rstmod.F... Compiling pre_rdrst.F... Compiling pre_rdseq.F... Compiling pre_rdsgm.F... Compiling pre_removw.F... Compiling pre_rename.F... Compiling pre_repeat.F... -pre_ffield.F:264:9: - - 264 | if(icomb.ne.jcomb) then - | ^ -Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] -pre_ffield.F:39:56: - - 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb - | ^ -note: 'jcomb' was declared here Compiling pre_rot.F... Compiling pre_rotate.F... Compiling pre_rstsiz.F... @@ -23865,6 +23875,8 @@ Compiling pre_rtdbsq.F... Compiling pre_select.F... Compiling pre_seqsiz.F... +Compiling pre_sgmfil.F... +Compiling pre_sgmndx.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -23910,14 +23922,28 @@ 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) -Compiling pre_sgmfil.F... -Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... Compiling pre_sgmsiz.F... +pre_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +Warning: 'tran[0]' is used uninitialized [-Wuninitialized] +pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] Compiling pre_short.F... +pre_collaps.F:278:72: + + 278 | xs(k,i)=xs(k,i)+root*tran(k) + | ^ +Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] +pre_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +note: 'tran[2]' was declared here Compiling pre_slvnum.F... -Compiling pre_slvsiz.F... Compiling pre_slvrd.F... +Compiling pre_slvsiz.F... Compiling pre_solvat.F... Compiling pre_task.F... Compiling pre_term.F... @@ -23925,18 +23951,28 @@ Compiling pre_toprd.F... Compiling pre_topsiz.F... Compiling pre_torang.F... -Compiling pre_transl.F... Compiling pre_wrtnam.F... -Compiling pre_wrtnoe.F... +Compiling pre_transl.F... Compiling pre_wrtpdb.F... +Compiling pre_wrtnoe.F... Compiling pre_wrtpmf.F... Compiling pre_wrtpov.F... Compiling pre_wrtrst.F... -Compiling pre_wrtseq.F... Compiling pre_wrtsgm.F... +Compiling pre_wrtseq.F... Compiling pre_wrttop.F... Compiling pre_wrtxyz.F... Compiling pre_impctr.F... +pre_ffield.F:264:9: + + 264 | if(icomb.ne.jcomb) then + | ^ +Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] +pre_ffield.F:39:56: + + 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb + | ^ +note: 'jcomb' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/prepar' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/prepar' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libprepar.lock @@ -23966,18 +24002,10 @@ Compiling esp_matinv.F... Compiling esp_plt.F... Compiling esp_out.F... -Compiling esp_rtdbin.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(8)/REAL(8)). esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 @@ -24026,6 +24054,14 @@ 451 | if(.not.rtdb_put(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(8)/REAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/esp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libesp.lock @@ -24069,8 +24105,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling xc_d2expl.F... -Compiling hess_anal.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' +Compiling hess_anal.F... Compiling hess_init.F... Compiling hess_energyinit.F... Compiling hess_check.F... @@ -24123,6 +24159,22 @@ 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +hess_check.F:53:57: + + 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) + | 2 +...... + 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +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(8)). hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -24139,14 +24191,6 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hess_check.F:53:57: - - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 -...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -24155,14 +24199,6 @@ 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) -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(8)). shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -24249,26 +24285,6 @@ Compiling selci_renorm.f... Compiling selci_sread.f... Compiling selci_swrite.f... -tqlrat.f:145:72: - - 145 | h = g * p / r - | ^ -Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:24: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'b' was declared here -tqlrat.f:108:16: - - 108 | if (e2(m) .le. c) go to 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:26: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'c' was declared here Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... @@ -24279,6 +24295,23 @@ Compiling fcidim.F... Compiling axb.f... Compiling axbt.f... +Compiling gettim.f... +Compiling cputm.c... +Compiling minit.F... +Compiling mxmb.f... +Compiling selci_check.f... +Compiling davids.F... +Compiling sigma.F... +Compiling conf.F... +Compiling ci.F... +Compiling initci.F... +Compiling rdhead.F... +Compiling load.F... +Compiling loada.F... +Compiling mkinta.F... +Compiling pconls.F... +Compiling makeh.F... +Compiling mkindb.f... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -24337,25 +24370,43 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling gettim.f... -Compiling cputm.c... -Compiling minit.F... -Compiling mxmb.f... -Compiling selci_check.f... -Compiling davids.F... -Compiling sigma.F... -Compiling conf.F... -Compiling ci.F... -Compiling rdhead.F... -Compiling initci.F... -Compiling load.F... -Compiling loada.F... -Compiling pconls.F... -Compiling mkinta.F... -Compiling makeh.F... -Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... +Compiling makehd.F... +Compiling makef.F... +Compiling loadg.F... +Compiling getij.F... +Compiling makehs.F... +tqlrat.f:145:72: + + 145 | h = g * p / r + | ^ +Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:24: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'b' was declared here +tqlrat.f:108:16: + + 108 | if (e2(m) .le. c) go to 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:26: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'c' was declared here +Compiling eirerj.F... +Compiling loadab.F... +Compiling couple.c... +Compiling gtijkl.F... +Compiling eijkj.F... +Compiling makhdb.F... +Compiling eijil.F... +Compiling mknsneed.F... +Compiling eijkl.F... +Compiling putinb.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -24399,7 +24450,6 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -Compiling makehd.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -24418,20 +24468,6 @@ 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling makef.F... -Compiling loadg.F... -Compiling getij.F... -Compiling makehs.F... -Compiling eirerj.F... -Compiling loadab.F... -Compiling couple.c... -Compiling gtijkl.F... -Compiling eijkj.F... -Compiling makhdb.F... -Compiling eijil.F... -Compiling mknsneed.F... -Compiling eijkl.F... -Compiling putinb.F... Compiling inicij.F... Compiling ointer.F... Compiling oeq.f... @@ -24442,23 +24478,48 @@ Compiling mkindx.F... Compiling slect.F... Compiling tester.F... -selci_select.F:45:24: +Compiling mkvc.F... +Compiling mkdele.F... +Compiling e0mp2.F... +Compiling mpdele.F... +Compiling stool.F... +Compiling restk.F... +Compiling restin.F... +Compiling orbanal.F... +Compiling selci_hpp.F... +Compiling mxma.f... +ptidy.F:46:22: - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 - 44 | call ga_brdcst(9,iwpt,mitob(1),0) - 45 | call ga_brdcst(10,repnuc,lencib,0) - | 1 + 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(8)). -selci_select.F:122:25: +ptidy.F:49:22: - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 ...... - 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ + 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(8)). +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 mkdele.F... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -24491,45 +24552,6 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling e0mp2.F... -Compiling mkvc.F... -Compiling mpdele.F... -Compiling stool.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(8)). -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(8)). -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 restk.F... -Compiling restin.F... -Compiling orbanal.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -24562,8 +24584,22 @@ 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 selci_hpp.F... -Compiling mxma.f... +selci_select.F:45:24: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 + 44 | call ga_brdcst(9,iwpt,mitob(1),0) + 45 | call ga_brdcst(10,repnuc,lencib,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +selci_select.F:122:25: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 +...... + 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) make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libselci.lock @@ -24598,16 +24634,6 @@ 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(8)). -ao_rdm_read.F:123:72: - - 123 | return - | ^ -Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] -ao_rdm_read.F:1:34: - - 1 | logical function ao_rdm_read(filename,basis, g_dens) - | ^ -note: '__result_ao_rdm_read' was declared here dplot.F:107:52: 87 | & lgaussian)) then @@ -24663,6 +24689,16 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ao_rdm_read.F:123:72: + + 123 | return + | ^ +Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] +ao_rdm_read.F:1:34: + + 1 | logical function ao_rdm_read(filename,basis, g_dens) + | ^ +note: '__result_ao_rdm_read' was declared here dplot_dos.F:86:11: 84 | & 1,nstep)) nstep=1000 @@ -24918,8 +24954,8 @@ Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... Compiling prop_input.F... -Compiling prp.F... Compiling prop.F... +Compiling prp.F... Compiling hnd_mulken.F... Compiling wnbofile.F... Compiling wefgfile.F... @@ -24938,14 +24974,16 @@ Compiling int_giao_1ega.F... Compiling giao_aotomo.F... Compiling hnd_diag.F... -Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... +Compiling hnd_spinspin.F... Compiling hnd_psoten.F... Compiling hnd_dsoten.F... Compiling prop_atom.F... Compiling aoresponse_driver.F... Compiling aoresponse_driver_new.F... Compiling int_mpole_1ega.F... +Compiling aoresponse.F... +Compiling aoresponse_beta.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -24970,30 +25008,6 @@ 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -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) -hnd_efgmap.F:115:15: - - 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) - | 2 -...... - 115 | & dbl_mb(k_efcc))) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_efgmap.F:255:49: - - 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 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_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -25025,6 +25039,46 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +hnd_efgmap.F:115:15: + + 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) + | 2 +...... + 115 | & dbl_mb(k_efcc))) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hnd_efgmap.F:255:49: + + 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 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) +aoresponse_beta.F:568:58: + + 560 | 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 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_spinspin.F:318:54: + + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 +...... + 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -25033,21 +25087,24 @@ 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(8)). -Compiling aoresponse.F... -Compiling aoresponse_beta.F... -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... -hnd_spinspin.F:318:54: +hnd_mtpole.F:485:60: - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 ...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 + 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(8)). -Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... +hnd_mtpole.F:938:72: + + 938 | do i = 1, ndens + | ^ +Warning: 'ndens' is used uninitialized [-Wuninitialized] +hnd_mtpole.F:783:29: + + 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) + | ^ +note: 'ndens' was declared here hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -25064,30 +25121,6 @@ 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) -aoresponse_driver.F:215:21: - - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: - - 704 | if (.not.ga_destroy(g_temp)) call - | 2 -...... - 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) -aoresponse_driver_new.F:256:21: - - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -25108,38 +25141,33 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -Compiling aor_r1_beta.F... -Compiling aor_r1_beta_anl.F... -hnd_mtpole.F:485:60: +Compiling aor_write_roadata.F... +Compiling aoresponse_beta2.F... +aoresponse_driver.F:215:21: - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 ...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 + 215 | & mt_dbl, 1,gamwidth)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling giao_b1_movecs.F... -Compiling fiao_b1_movecs.F... -hnd_mtpole.F:938:72: - - 938 | do i = 1, ndens - | ^ -Warning: 'ndens' is used uninitialized [-Wuninitialized] -hnd_mtpole.F:783:29: +aoresponse_driver.F:942:26: - 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) - | ^ -note: 'ndens' was declared here -Compiling get_vecB1.F... -Compiling get_vecF1.F... -aoresponse_beta.F:568:58: + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 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... +aoresponse_driver_new.F:256:21: - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 ...... - 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(8)/LOGICAL(8)). + 256 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -25148,74 +25176,36 @@ 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(8)/LOGICAL(8)). -aoresponse_beta2.F:452:58: - - 444 | 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 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -fiao_f1_movecs.F:333:56: - - 290 | & mt_int, 1,index4cphf)) call - | 2 -...... - 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(8)/INTEGER(8)). -Compiling aor_get_fiaoints.F... -Compiling aor_get_giaoints.F... -wshldfile.F:296:72: +giaofock.F:930:72: - 296 | open (lfn, file=fname_shield, status='unknown') + 930 | g_dens=g_dens0 | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:17: +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: - 73 | integer lfn - | ^ -note: 'lfn' was declared here -whypfile.F:302:72: + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +wgshiftfile.F:316:72: - 302 | open (lfn, file=fname_hyp, status='unknown') + 316 | open (lfn, file=fname_gshift, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: +wgshiftfile.F:85:17: - 82 | integer lfn + 85 | integer lfn | ^ note: 'lfn' was declared here -Compiling get_alfaorbeta_reim.F... -Compiling aoresponse_giao_rhs.F... -giao_b1_movecs.F:355:26: - - 217 | & mt_int, 1,ndata)) call - | 2 -...... - 355 | & mt_log, 1,.true.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wgshiftfile.F:316:72: +wshldfile.F:296:72: - 316 | open (lfn, file=fname_gshift, status='unknown') + 296 | open (lfn, file=fname_shield, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:17: +wshldfile.F:73:17: - 85 | integer lfn + 73 | integer lfn | ^ note: 'lfn' was declared here -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(8)/INTEGER(8)). -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -25256,8 +25246,69 @@ 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) +whypfile.F:302:72: + + 302 | open (lfn, file=fname_hyp, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +whypfile.F:82:17: + + 82 | integer lfn + | ^ +note: 'lfn' was declared here +Compiling aor_r1_tensor.F... +Compiling aor_r1_tensor_giao.F... +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... +aoresponse_beta2.F:452:58: + + 444 | 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 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling get_vecF1.F... +Compiling aor_get_fiaoints.F... +Compiling aor_get_giaoints.F... +fiao_f1_movecs.F:333:56: + + 290 | & mt_int, 1,index4cphf)) call + | 2 +...... + 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(8)/INTEGER(8)). +giao_b1_movecs.F:355:26: + + 217 | & mt_int, 1,ndata)) call + | 2 +...... + 355 | & mt_log, 1,.true.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling aoresponse_giao_rhs.F... +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(8)/INTEGER(8)). +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... +Compiling giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -25268,6 +25319,27 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here +Compiling raman_input.F... +Compiling raman.F... +aor_get_giaoints.F:269:61: + + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 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(8)/LOGICAL(8)). +Compiling waimfile.F... +raman_input.F:93:58: + + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 +...... + 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(8)/INTEGER(8)). +Compiling prop_moldenfile.F... +Compiling hnd_eldmap_grid.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -25276,17 +25348,44 @@ 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(8)/LOGICAL(8)). -aor_get_giaoints.F:269:61: +Compiling prop_grid.F... +Compiling prop_polfromsos.F... +localization_driver.F:496:53: - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 ...... - 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(8)/LOGICAL(8)). -Compiling pm_localization.F... -Compiling hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... + 496 | 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) +localization_driver.F:542:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 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) +giaofock.F:151:72: + + 151 | cam_beta1 =factor_cam*cam_beta + | ^ +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:42:33: + + 42 | double precision factor_cam,cam_alpha1,cam_beta1 + | ^ +note: 'factor_cam' was declared here +giaofock.F:127:72: + + 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + | ^ +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:23:23: + + 23 | integer npol,ntot + | ^ +note: 'ntot' was declared here hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -25303,18 +25402,6 @@ 681 | & mt_log,1,skip_cphf_ev_shield)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:1072:61: - - 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) - | 2 - 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) - 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_tools.F... -Compiling task_raman.F... -Compiling raman_input.F... -Compiling raman.F... aor_r1_tensor.F:391:72: 391 | & g_temp) ! in : scratch GA array @@ -25325,35 +25412,14 @@ 128 | double precision ga_trace_diag,coeffre,coeffim | ^ note: 'coeffim' was declared here -Compiling waimfile.F... -Compiling hnd_eldmap_grid.F... -localization_driver.F:496:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 496 | 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) -localization_driver.F:542:53: +hnd_giaox_zora.F:1072:61: - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), - | 1 + 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) + | 2 + 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) + 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 prop_moldenfile.F... -raman_input.F:93:58: - - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 -...... - 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(8)/INTEGER(8)). -Compiling prop_grid.F... -Compiling prop_polfromsos.F... hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -25370,36 +25436,6 @@ 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here -get_alfaorbeta_reim.F:405:72: - - 405 | ahi(3) = ind1 - | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:25: - - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:411:72: - - 411 | bhi(3) = ind2 - | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:30: - - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind2' was declared here hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -25424,26 +25460,46 @@ 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) -giaofock.F:151:72: +giaofock.F:503:72: - 151 | cam_beta1 =factor_cam*cam_beta + 503 | cam_beta1 =factor_cam*cam_beta | ^ Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:33: +giaofock.F:388:44: - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^ + 388 | & cam_alpha1,cam_beta1,factor_cam + | ^ note: 'factor_cam' was declared here -giaofock.F:127:72: +giaofock.F:478:72: - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb | ^ Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:23:23: +giaofock.F:366:23: - 23 | integer npol,ntot + 366 | integer npol,ntot | ^ note: 'ntot' was declared here +get_alfaorbeta_reim.F:405:72: + + 405 | ahi(3) = ind1 + | ^ +Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:367:25: + + 367 | & caseAO,ind1,ind2 + | ^ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:411:72: + + 411 | bhi(3) = ind2 + | ^ +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:367:30: + + 367 | & caseAO,ind1,ind2 + | ^ +note: 'ind2' was declared here ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -25502,26 +25558,14 @@ 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -giaofock.F:503:72: - - 503 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:44: - - 388 | & cam_alpha1,cam_beta1,factor_cam - | ^ -note: 'factor_cam' was declared here -giaofock.F:478:72: - - 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb - | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:366:23: +giao_b1_movecs_tools.F:78:60: - 366 | integer npol,ntot - | ^ -note: 'ntot' was declared here + 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(8)/INTEGER(8)). task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -25538,14 +25582,6 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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(8)/INTEGER(8)). raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -25562,6 +25598,36 @@ 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(8)). +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:569:43: + + 569 | & skew*conv2MHz, + | ^ +Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:37:52: + + 37 | double precision a(6),axs(3,3),eig(3),conv2MHz + | ^ +note: 'conv2mhz' was declared here hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -25610,36 +25676,6 @@ 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) -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:569:43: - - 569 | & skew*conv2MHz, - | ^ -Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:37:52: - - 37 | double precision a(6),axs(3,3),eig(3),conv2MHz - | ^ -note: 'conv2mhz' was declared here hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -28432,9 +28468,9 @@ Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... @@ -28661,8 +28697,8 @@ Making all in pseudopotential make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential' Compiling psp_generator_input.F... -Compiling pspsolve.c... Compiling hgh_parse.c... +Compiling pspsolve.c... Compiling cpi_parse.c... Compiling teter_parse.c... Compiling carter_parse.c... @@ -28696,9 +28732,6 @@ Compiling gaussj.c... Compiling vanderbilt.c... Compiling xpansion2.c... -Compiling psp1d.c... -Compiling generate_rho_semicore.c... -Compiling debug.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -28712,77 +28745,37 @@ hgh_parse.c:83:14: warning: unused variable 'line' [-Wunused-variable] 83 | char line[255]; | ^~~~ -Compiling rhamann.c... hgh_parse.c:66:14: warning: unused variable 'nmax_l' [-Wunused-variable] 66 | int nmax_l[4]; | ^~~~~~ hgh_parse.c:63:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] 63 | double rlocal_out; | ^~~~~~~~~~ +hgh_parse.c:62:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] + 62 | int lmax_out,locp_out; + | ^~~~~~~~ +hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] + 62 | int lmax_out,locp_out; + | ^~~~~~~~ grids.c: In function 'dealloc_Grid': +Compiling psp1d.c... 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 -hgh_parse.c:62:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] - 62 | int lmax_out,locp_out; - | ^~~~~~~~ -hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] - 62 | int lmax_out,locp_out; - | ^~~~~~~~ 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 -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, - | ^~~~ -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; - | ^~~~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ -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; - | ^~ -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; - | ^~ -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; - | ^~~~~~~~ -carter_parse.c: In function 'carter_parse_': -carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 97 | int argc; - | ^~~~ -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; - | ^~ -carter_parse.c:89:35: warning: unused variable 'e999' [-Wunused-variable] - 89 | double r2well,rcore[10],e99,e999; - | ^~~~ +Compiling generate_rho_semicore.c... +Compiling debug.c... +Compiling rhamann.c... +Compiling rtroullier.c... +Compiling rpsp.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; @@ -28793,6 +28786,20 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ +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; + | ^~ +carter_parse.c: In function 'carter_parse_': +carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 97 | int argc; + | ^~~~ +carter_parse.c:89:35: warning: unused variable 'e999' [-Wunused-variable] + 89 | double r2well,rcore[10],e99,e999; + | ^~~~ carter_parse.c:89:31: warning: unused variable 'e99' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~ @@ -28805,63 +28812,15 @@ carter_parse.c:86:14: warning: unused variable 'r0' [-Wunused-variable] 86 | double r0,xx; | ^~ -dirac.c: In function 'R_Dirac_FixedLogDeriv': carter_parse.c:85:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] 85 | int lmax,locp,lmaxp; | ^~~~~ -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; - | ^ -dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^~~~~ -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; - | ^ carter_parse.c:83:22: warning: unused variable 'rmax' [-Wunused-variable] 83 | double drl=0.0,rmax; | ^~~~ -vosko.c: In function 'R_Vosko': -dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^ -vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] - 86 | double two_to_onethird; - | ^~~~~~~~~~~~~~~ -cpi_parse.c: In function 'cpi_parse_': -vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~ -cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 99 | int argc,value; - | ^~~~ -vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~~ -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; - | ^~ -dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] - 457 | L2, L0, - | ^~ carter_parse.c:82:7: warning: unused variable 'pspl' [-Wunused-variable] 82 | **pspl; | ^~~~ -dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] - 449 | int i, j, iteration, node, Ninf, Ngrid; - | ^~~~ carter_parse.c:81:7: warning: unused variable 'psil' [-Wunused-variable] 81 | **psil, | ^~~~ @@ -28895,6 +28854,81 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ +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; + | ^~~~ +qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] + 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; + | ^~~~~~~ +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, + | ^~~~ +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; + | ^~ +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; + | ^~~~ +Making all in paw_atom +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' +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': +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ +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_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; + | ^~ +dirac.c: In function 'R_Dirac_FixedLogDeriv': +dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^~~~~ +dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^ +dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] + 457 | L2, L0, + | ^~ +dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] + 449 | int i, j, iteration, node, Ninf, Ngrid; + | ^~~~ +get_word.c: In function 'get_line': +get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] + 33 | if (c=='\n') + | ^ +get_word.c:28:11: note: 'c' was declared here + 28 | int c,i; + | ^ +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; + | ^~~~~~~~~~ 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; @@ -28902,73 +28936,36 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ +perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 45 | double onesixth; + | ^~~~~~~~ revpbe_correlation.c: In function 'R_revPBE_Correlation': +vosko.c: In function 'R_Vosko': revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 52 | double sevensixth; | ^~~~~~~~~~ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -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; - | ^~~~~~~~ -atom.c: In function 'solve_Scattering_State_Atom': -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ -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; - | ^~~~~~~~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ -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; - | ^~~~~~~~~~~ -get_word.c: In function 'get_line': -get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] - 33 | if (c=='\n') - | ^ -get_word.c:28:11: note: 'c' was declared here - 28 | int c,i; - | ^ -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; - | ^~~ -xpansion2.c: In function 'ddp_xpansion2': -xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] - 89 | double r1,r2,r4,r6,r8,r10; - | ^~~ +vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] + 86 | double two_to_onethird; + | ^~~~~~~~~~~~~~~ +vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~ +vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~~ becke_exchange.c: In function 'R_Becke_Exchange': -xpansion2.c: In function 'dddp_xpansion2': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; | ^~~~ -xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] - 115 | double r1,r2,r3,r5,r7,r9; - | ^~ becke_exchange.c:59:13: warning: variable 'G2' set but not used [-Wunused-but-set-variable] 59 | double *G2; | ^~ becke_exchange.c:39:41: warning: unused variable 'two_onethird' [-Wunused-variable] 39 | double rho_fourthirds,rho_onethird, two_onethird; | ^~~~~~~~~~~~ -xpansion2.c: In function 'ddddp_xpansion2': -xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] - 139 | double r1,r2,r4,r6,r8; - | ^~ becke_exchange.c:37:24: warning: unused variable 'z1' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ @@ -28993,38 +28990,65 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ +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; + | ^~~~~~~~ +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; + | ^~~~~~~~ +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; + | ^~~~~~~~~~~ +atom.c: In function 'solve_Atom': 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; | ^~~~~ +atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] + 314 | int it, converged, sz; + | ^~ +atom.c: In function 'solve_Scattering_State_Atom': +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int st; + | ^~ +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; + | ^~~ +xpansion2.c: In function 'ddp_xpansion2': +xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] + 89 | double r1,r2,r4,r6,r8,r10; + | ^~~ +xpansion2.c: In function 'dddp_xpansion2': +xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] + 115 | double r1,r2,r3,r5,r7,r9; + | ^~ +xpansion2.c: In function 'ddddp_xpansion2': +xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] + 139 | double r1,r2,r4,r6,r8; + | ^~ +vanderbilt.c: In function 'solve_Vanderbilt': +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; | ^~~~ -Compiling rtroullier.c... -Compiling rpsp.c... +atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ 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; | ^~~~~ -Making all in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' -dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:11: note: 'r0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -dft.c:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:21: note: 'v0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -29042,6 +29066,18 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:11: note: 'r0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ +dft.c:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:21: note: 'v0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ gaussj.c: In function 'gaussj': gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] 62 | if (irow != icol) @@ -29055,13 +29091,6 @@ gaussj.c:27:14: note: 'irow' was declared here 27 | int icol,irow; | ^~~~ -hamann.c: In function 'solve_Hamann': -hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 455 | R_Screening_Cut(Vc); - | ^~~~~~~~~~~~~~~~~~~ -hamann.c:209:23: note: 'w1l_prime' was declared here - 209 | double *w1l,*w1l_prime, - | ^~~~~~~~~ rhamann.c: In function 'solve_RelHamann': rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 423 | R_Correlation_DFT (f, Vc, &ec, &pc); @@ -29069,14 +29098,13 @@ rhamann.c:193:17: note: 'w1l_prime' was declared here 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; | ^~~~~~~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' +hamann.c: In function 'solve_Hamann': +hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 455 | R_Screening_Cut(Vc); + | ^~~~~~~~~~~~~~~~~~~ +hamann.c:209:23: note: 'w1l_prime' was declared here + 209 | double *w1l,*w1l_prime, + | ^~~~~~~~~ xpansion.c: In function 'get_c0_c10': xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -29084,10 +29112,13 @@ xpansion.c:281:12: note: 'ddelta' was declared here 281 | double ddelta; | ^~~~~~ -pspsolve.c: In function 'pspsolve_': -pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] - 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; - | ^~~~~~~~~~ +schrodin.c: In function 'R_Schrodinger': +schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] + 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ xpansion.c: In function 'get_c0_c12': xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -29095,6 +29126,11 @@ xpansion.c:376:12: note: 'ddelta' was declared here 376 | double ddelta; | ^~~~~~ +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' +pspsolve.c: In function 'pspsolve_': +pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] + 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; + | ^~~~~~~~~~ Compiling paw_atom_driver.c... Compiling paw_atom.c... Compiling paw_basis.c... @@ -29105,8 +29141,8 @@ Compiling paw_kinetic_energy.c... Compiling paw_potential.c... Compiling paw_dirac_exchange.c... -Compiling paw_vosko.c... Compiling paw_hartree.c... +Compiling paw_vosko.c... Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... @@ -29121,6 +29157,11 @@ Compiling paw_output.c... Compiling paw_sdir.c... Compiling paw_my_memory.c... +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_basis.c: In function 'paw_init_paw_basis': 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); @@ -29128,6 +29169,9 @@ paw_atom_driver.c:103:14: warning: unused variable 'argc' [-Wunused-variable] 103 | int argc; | ^~~~ +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ paw_atom_driver.c:102:14: warning: unused variable 'comment' [-Wunused-variable] 102 | char comment[255]; | ^~~~~~~ @@ -29254,6 +29298,10 @@ paw_atom_driver.c:83:14: warning: unused variable 'i' [-Wunused-variable] 83 | int i,k,l,p,p1; | ^ +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_atom_driver.c:82:15: warning: unused variable 'nl' [-Wunused-variable] 82 | int *nl; | ^~ @@ -29275,22 +29323,18 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -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_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_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_basis.c: In function 'paw_generate_projectors_vanderbilt': +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_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | 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_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; @@ -29309,14 +29353,6 @@ paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ -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_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_output.c: In function 'paw_generate_basis_file': paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] 39 | double** psi_ps0; @@ -29429,45 +29465,6 @@ Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... Compiling nwpw_kbpp_ray.F... -Compiling nwpw_talker.c... -Compiling nwpw_expression.F... -Compiling nwpw_emachine.c... -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ -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]; - | ^~~~~ -nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -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; - | ^~~~ -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; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] - 971 | int i; - | ^ -Compiling BA_memory.F... -analysis_expansion_coef.F:70:49: - - 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) - | 2 -...... - 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(8)). pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -29475,30 +29472,17 @@ 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) -nwpw_expression.F:79:60: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpw_expression.F:82:58: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -nwpw_expression.F:143:48: - - 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 - | 2 -...... - 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(8)/INTEGER(8)). +Compiling nwpw_talker.c... +Compiling nwpw_expression.F... +Compiling nwpw_emachine.c... +Compiling BA_memory.F... +Compiling btdb.F... +Compiling beom.F... +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... +Compiling nwpw_born.F... +Compiling nwpw_cdft.F... +Compiling nwpw_fftpack3d.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -29507,31 +29491,14 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cpsi_data.F:529:36: +analysis_expansion_coef.F:70:49: - 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) - | 2 + 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) + | 2 ...... - 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling btdb.F... -Compiling beom.F... -Compiling task_paulsmatrix.F... -Compiling nwpw_cosmo.F... -Compiling nwpw_born.F... -Compiling nwpw_cdft.F... -Compiling nwpw_fftpack3d.F... -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... + 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(8)). nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -29588,6 +29555,57 @@ 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ +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]; + | ^~~~~ +nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine': +nwpw_expression.F:79:60: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] + 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_expression.F:82:58: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +nwpw_expression.F:143:48: + + 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 + | 2 +...... + 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(8)/INTEGER(8)). +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; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine_parse_': +nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] + 971 | int i; + | ^ nwpw_cdft.F:65:32: 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) @@ -29604,6 +29622,14 @@ 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +cpsi_data.F:529:36: + + 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) + | 2 +...... + 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -29668,6 +29694,17 @@ 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(8)). +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... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -29689,7 +29726,6 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -31180,8 +31216,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' Compiling md_xs_input.F... -Compiling feff6Lib.F... Compiling md_xs.F... +Compiling feff6Lib.F... md_xs_input.F:125:50: 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) @@ -31370,8 +31406,14 @@ Compiling nwpwxc_c_vwn4.F... Compiling nwpwxc_c_vwn5.F... Compiling nwpwxc_c_op.F... -Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... +Compiling nwpwxc_cs00.F... +Compiling nwpwxc_vdw3c.F... +Compiling nwpwxcP_xc_b97.c... +Compiling nwpwxc_x_b97.F... +Compiling nwpwxc_c_b97.F... +Compiling nwpwxc_xc_kt1.F... +Compiling nwpwxc_c_spbe.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -31382,14 +31424,14 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here -Compiling nwpwxc_vdw3c.F... -Compiling nwpwxcP_xc_b97.c... -Compiling nwpwxc_x_b97.F... -Compiling nwpwxc_c_b97.F... -Compiling nwpwxc_xc_kt1.F... -Compiling nwpwxc_c_spbe.F... Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... +Compiling nwpwxc_c_perdew86.F... +Compiling nwpwxc_x_pw91.F... +Compiling nwpwxc_x_pw6.F... +Compiling nwpwxc_x_b86b.F... +Compiling nwpwxc_x_scan.F... +Compiling nwpwxc_c_scan.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; @@ -31397,33 +31439,15 @@ 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_perdew86.F... -Compiling nwpwxc_x_pw91.F... -Compiling nwpwxc_x_pw6.F... -Compiling nwpwxc_x_b86b.F... -Compiling nwpwxc_x_scan.F... -Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh using existing dftd3.tgz patching file nwpwxc_vdw3a.F -nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] - 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here - 553 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ -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; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here - 552 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ +Compiling nwpwxc_vdw3a.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1 Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' -Compiling nwpwxc_vdw3a.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31509,6 +31533,18 @@ 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] +nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] + 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here + 553 | double Gec_b0_rb,Gec_b0_rbrb; + | ^~~~~~~~~ +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; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here + 552 | double Gec_a0_ra,Gec_a0_rara; + | ^~~~~~~~~ nwpwxc_vdw3a.F:1785:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31702,38 +31738,16 @@ Compiling psi_write.F... Compiling rho_write.F... Compiling rho_read.F... -Compiling v_psi_read.F... Compiling v_psi_write.F... -Compiling v_psi_new.F... +Compiling v_psi_read.F... Compiling psi_new.F... +Compiling v_psi_new.F... Compiling psi_history.F... Compiling psi_write_filename.F... +Compiling polarizability.F... Compiling psi_read_filename.F... Compiling berry_phase_pol.F... -Compiling polarizability.F... Compiling rho_symmetrizer.F... -rho_write.F:90:26: - - 89 | 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) -v_psi_write.F:101:26: - - 100 | call iwrite(6,version,1) - | 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) -v_psi_write.F:104:26: - - 100 | call iwrite(6,version,1) - | 2 -...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -31780,140 +31794,83 @@ 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) -Grassman.F:805:21: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Grassman.F:805:29: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi_dmatrix.F:338:20: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_dmatrix.F:269:22: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 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(8)/INTEGER(8)). -psi_write.F:105:26: - - 104 | call iwrite(6,version,1) - | 2 - 105 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: +psi_write_filename.F:92:26: - 104 | call iwrite(6,version,1) + 91 | call iwrite(6,version,1) | 2 -...... - 108 | call iwrite(6,ne,2) + 92 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:264:26: +psi_write_filename.F:95:26: - 104 | call iwrite(6,version,1) + 91 | call iwrite(6,version,1) | 2 ...... - 264 | call iwrite(6,nfft,3) + 95 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:267:26: +psi_write_filename.F:243:26: - 104 | call iwrite(6,version,1) + 91 | call iwrite(6,version,1) | 2 ...... - 267 | call iwrite(6,ne,2) + 243 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:425:26: +psi_write_filename.F:246:26: - 104 | call iwrite(6,version,1) + 91 | call iwrite(6,version,1) | 2 ...... - 425 | call iwrite(6,nfft,3) + 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:428:26: +rho_write.F:90:26: - 104 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 -...... - 428 | call iwrite(6,ne,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_write.F:583:26: +v_psi_write.F:101:26: - 104 | call iwrite(6,version,1) + 100 | call iwrite(6,version,1) | 2 -...... - 583 | call iwrite(6,nfft,3) + 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_write.F:586:26: +v_psi_write.F:104:26: - 104 | call iwrite(6,version,1) + 100 | call iwrite(6,version,1) | 2 ...... - 586 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:92:26: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) + 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: +psi_new.F:138:42: - 91 | call iwrite(6,version,1) - | 2 + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 ...... - 95 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:243:26: + 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +psi_dmatrix.F:338:20: - 91 | call iwrite(6,version,1) - | 2 + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 ...... - 243 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:246:26: + 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_dmatrix.F:269:22: - 91 | call iwrite(6,version,1) - | 2 + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 ...... - 246 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 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_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -31961,6 +31918,13 @@ 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_write.F:105:26: + + 104 | call iwrite(6,version,1) + | 2 + 105 | 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) @@ -31969,6 +31933,14 @@ 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_write.F:108:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 108 | call iwrite(6,ne,2) + | 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) @@ -31977,6 +31949,70 @@ 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_write.F:264:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 264 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:267:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 267 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:425:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 425 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:428:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 428 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:583:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 583 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:586:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 586 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Grassman.F:805:21: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Grassman.F:805:29: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi_read.F:93:25: 92 | call iread(5,version,1) @@ -32643,8 +32679,8 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... -Compiling v_exc.F... make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +Compiling v_exc.F... Compiling v_dirac.F... Compiling v_mexc.F... Compiling v_bwexc.F... @@ -32684,26 +32720,6 @@ 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)). -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -32844,6 +32860,26 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... @@ -33985,46 +34021,6 @@ 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:91:36: - - 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) - | 2 -...... - 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:93:40: - - 30 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 93 | 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: - - 99 | > dbl_mb(ss(1)), - | 2 -...... - 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: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:116:55: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -34065,6 +34061,46 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs.F:91:36: + + 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) + | 2 +...... + 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:93:40: + + 30 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 93 | 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: + + 99 | > dbl_mb(ss(1)), + | 2 +...... + 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: + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:116:55: + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -34195,11 +34231,6 @@ Compiling kbppv3e.F... Compiling kbppv3e_stress.F... Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... -Compiling integrate_kbppv3e_ray.f... -Compiling integrate_e_stress.F... -Compiling integrate_e_stress_new.F... -Compiling integrate_e_stress_ray.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -34208,99 +34239,10 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:79:33: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 79 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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) -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) -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) -kbppv3e_stress.F:112:48: - - 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 112 | 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) -kbppv3d_stress.F:102:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3d_stress.F:106:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 106 | 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) -kbppv3e_stress.F:113:49: - - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 113 | 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) -kbppv3d_stress.F:321:23: - - 320 | call iwrite(2,version,1) - | 2 - 321 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:342:23: - - 341 | call iwrite(2,version,1) - | 2 - 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... kbppv3-stress.F:100:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -34372,110 +34314,7 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:124:48: - - 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 124 | 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) -kbppv3e.F:125:49: - - 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 125 | 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) -kbppv3e.F:405:23: - - 403 | call iwrite(2,psp_type,1) - | 2 - 404 | call iwrite(2,version,1) - 405 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e.F:408:23: - - 406 | call dwrite(2,unita,9) - | 2 - 407 | call cwrite(2,atom,2) - 408 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:409:23: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 409 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:425:41: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 425 | 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) -kbppv3e.F:426:23: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 426 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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) - | 2 - 370 | call iwrite(2,version,1) - 371 | call iwrite(2,ngrid,3) - | 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) - | 2 - 373 | call cwrite(2,atom,2) - 374 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:375:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 375 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:392:41: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 392 | 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) -kbppv3.F:393:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 393 | 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_e_stress_ray.F... pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34580,6 +34419,117 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_stress_formatter.F:79:33: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 79 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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) +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(8)). +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) +kbppv3.F:371:23: + + 369 | call iwrite(2,psp_type,1) + | 2 + 370 | call iwrite(2,version,1) + 371 | call iwrite(2,ngrid,3) + | 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) + | 2 + 373 | call cwrite(2,atom,2) + 374 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:375:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 375 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:392:41: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 392 | 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) +kbppv3.F:393:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 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: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) +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) kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -34620,21 +34570,107 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_formatter.F:78:33: +kbppv3e.F:124:48: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 ...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: + 124 | 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) +kbppv3e_stress.F:112:48: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 ...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 + 112 | 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) +kbppv3e_stress.F:113:49: + + 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 113 | 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) +kbppv3e.F:125:49: + + 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 125 | 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) +kbppv3e_stress.F:342:23: + + 341 | call iwrite(2,version,1) + | 2 + 342 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e.F:405:23: + + 403 | call iwrite(2,psp_type,1) + | 2 + 404 | call iwrite(2,version,1) + 405 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e.F:408:23: + + 406 | call dwrite(2,unita,9) + | 2 + 407 | call cwrite(2,atom,2) + 408 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e.F:409:23: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 409 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e.F:425:41: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 425 | 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) +kbppv3e.F:426:23: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 426 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3d_stress.F:102:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3d_stress.F:106:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 106 | 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) +kbppv3d_stress.F:321:23: + + 320 | call iwrite(2,version,1) + | 2 + 321 | call iwrite(2,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3d.F:297:72: @@ -34740,6 +34776,13 @@ 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_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_input.F:249:45: 234 | > mt_int,1,nup)) @@ -34756,215 +34799,69 @@ 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_new.F:60:20: - - 59 | call iwrite(6,version,1) - | 2 - 60 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: - - 59 | call iwrite(6,version,1) - | 2 -...... - 63 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: - - 61 | call dwrite(6,unita,9) - | 2 -...... - 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)). -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(8)/INTEGER(8)). -wvfnc_expand_cell.F:61:19: - - 60 | call iread(5,version,1) - | 2 - 61 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:64:19: +wvfnc_convert_restricted.F:63:19: - 60 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 ...... - 64 | call iread(5,ne,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_expand_cell.F:91:20: +wvfnc_convert_restricted.F:78:20: - 90 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 - 91 | call iwrite(6,dngrid,3) + 78 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:94:20: +wvfnc_convert_restricted.F:81:20: - 90 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 ...... - 94 | call iwrite(6,dne,2) + 81 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:121:23: +wvfnc_convert_restricted.F:102:23: - 62 | call dread(5,unita,9) + 61 | call dread(5,unita,9) | 2 ...... - 121 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 102 | 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_expand_cell.F:132:24: +wvfnc_convert_restricted.F:105:24: - 92 | call dwrite(6,unita,9) + 79 | call dwrite(6,unita,9) | 2 ...... - 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + 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)). -wvfnc_expander.F:63:19: +wvfnc_convert_restricted.F:115:19: - 62 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 - 63 | call iread(5,ngrid,3) +...... + 115 | 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: +wvfnc_convert_restricted.F:118:19: - 62 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 ...... - 66 | call iread(5,ne,2) + 118 | 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)). -wvfnc_new.F:169:20: - - 168 | call iwrite(6,version,1) - | 2 - 169 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:172:20: - - 168 | call iwrite(6,version,1) - | 2 -...... - 172 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:199:26: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 199 | 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_new.F:297:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 297 | call dwrite(6,fz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:299:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 299 | call dwrite(6,fy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_wannier_input.F:104:60: - - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 -...... - 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -wvfnc_new.F:301:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 301 | call dwrite(6,fx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -v_wvfnc_init.F:46:59: +v_wvfnc_init_input.F:154:35: - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 + 144 | > mt_int,1,nup)) + | 2 ...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 + 154 | > mt_log,1,restricted)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -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) -v_wvfnc_init.F:93:20: - - 89 | call iwrite(6,version,1) - | 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) -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_reformat.F:67:19: 66 | call iread(5,version,1) @@ -35011,75 +34908,36 @@ 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_convert_restricted.F:60:19: +v_wvfnc_new.F:60:20: - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 + 59 | call iwrite(6,version,1) + | 2 + 60 | 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:63:19: +wvfnc_ionize.F:84:19: - 59 | call iread(5,version,1) + 83 | call iread(5,version,1) | 2 -...... - 63 | call iread(5,ne,2) + 84 | call iread(5,ngrid,3) | 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) - | 2 - 78 | 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:81:20: +v_wvfnc_new.F:63:20: - 77 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 ...... - 81 | call iwrite(6,nne,2) + 63 | 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:102:23: - - 61 | call dread(5,unita,9) - | 2 -...... - 102 | 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_convert_restricted.F:105:24: +v_wvfnc_new.F:73:22: - 79 | call dwrite(6,unita,9) - | 2 + 61 | call dwrite(6,unita,9) + | 2 ...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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_convert_restricted.F:115:19: - - 59 | call iread(5,version,1) - | 2 -...... - 115 | call iread(5,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) - | 2 -...... - 118 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:84:19: - - 83 | call iread(5,version,1) - | 2 - 84 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:87:19: 83 | call iread(5,version,1) @@ -35119,6 +34977,37 @@ 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)). +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(8)/INTEGER(8)). +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) +v_wvfnc_init.F:93:20: + + 89 | call iwrite(6,version,1) + | 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) +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_init.F:56:57: 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) @@ -35127,6 +35016,13 @@ 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(8)/INTEGER(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_init.F:115:20: 114 | call iwrite(6,version,1) @@ -35134,6 +35030,21 @@ 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: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_init.F:118:20: 114 | call iwrite(6,version,1) @@ -35150,35 +35061,85 @@ 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)). -makenodefunctions.F:113:72: +wvfnc_expander.F:79:20: - 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: + 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: - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 + 64 | call dread(5,unita,9) + | 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: + 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: - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 + 77 | call dwrite(6,unita,9) + | 2 ...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 + 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_wannier2.F:236:28: +pspw_wannier_input.F:104:60: - 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), - | 2 + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 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)). + 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +wvfnc_new.F:169:20: + + 168 | call iwrite(6,version,1) + | 2 + 169 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_new.F:172:20: + + 168 | call iwrite(6,version,1) + | 2 +...... + 172 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_new.F:199:26: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 199 | 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_new.F:297:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 297 | call dwrite(6,fz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:299:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 299 | call dwrite(6,fy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:301:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 301 | call dwrite(6,fx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -35194,14 +35155,6 @@ 166 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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)). wvfnc_adjust.F:172:20: 171 | call iwrite(6,version,1) @@ -35297,6 +35250,89 @@ 407 | call iread(4,ne0,2) | 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)). +wvfnc_expand_cell.F:61:19: + + 60 | call iread(5,version,1) + | 2 + 61 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expand_cell.F:64:19: + + 60 | call iread(5,version,1) + | 2 +...... + 64 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expand_cell.F:91:20: + + 90 | call iwrite(6,version,1) + | 2 + 91 | call iwrite(6,dngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expand_cell.F:94:20: + + 90 | call iwrite(6,version,1) + | 2 +...... + 94 | call iwrite(6,dne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expand_cell.F:121:23: + + 62 | call dread(5,unita,9) + | 2 +...... + 121 | 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_expand_cell.F:132:24: + + 92 | call dwrite(6,unita,9) + | 2 +...... + 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)). +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) @@ -35415,24 +35451,24 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -silvestrelli_overlap.F:60:72: +silvestrelli_overlap_old.F:53:72: - 60 | psis = rgrid(1) + n2ft3d + 53 | psic = rgrid(1) | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:22: +silvestrelli_overlap_old.F:38:22: - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^ note: 'rgrid' declared here -silvestrelli_overlap_old.F:53:72: +silvestrelli_overlap.F:60:72: - 53 | psic = rgrid(1) + 60 | psis = rgrid(1) + n2ft3d | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: +silvestrelli_overlap.F:41:22: - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here silvestrelli_overlap.F:187:72: @@ -35467,15 +35503,15 @@ Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... -Compiling psi_lmbda3.f... Compiling psi_lmbda_omp.F... -Compiling fei_output.F... -Compiling dipole_motion.F... +Compiling psi_lmbda3.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... Compiling inner_loop.F... @@ -35503,22 +35539,6 @@ 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(8)/LOGICAL(8)). -runsocket.F:100:42: - - 72 | call nwpw_talker_read(sock,msg,12) - | 2 -...... - 100 | call nwpw_talker_read(sock,unita,9*8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -runsocket.F:148:43: - - 94 | call nwpw_talker_write(sock,statebuffer,12) - | 2 -...... - 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: 155 | > geometry_optimize) @@ -35527,6 +35547,14 @@ 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(8)/LOGICAL(8)). +runsocket.F:100:42: + + 72 | call nwpw_talker_read(sock,msg,12) + | 2 +...... + 100 | call nwpw_talker_read(sock,unita,9*8) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -35535,6 +35563,14 @@ 465 | > dcpl_mb(tmp1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +runsocket.F:148:43: + + 94 | call nwpw_talker_write(sock,statebuffer,12) + | 2 +...... + 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(*)). inner_loop_md.F:531:30: 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) @@ -35624,10 +35660,10 @@ Compiling cgsd_noit_energy.F... Compiling cgsd_energy.F... Compiling cgsd_excited.F... -Compiling cgsd_oep_eigenvalues.F... Compiling cgminimize.F... -Compiling cgminimizeABC.F... +Compiling cgsd_oep_eigenvalues.F... Compiling cgminimize2.F... +Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... Compiling bfgsminimize3.F... @@ -35650,8 +35686,8 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling bybminimize2.F... Compiling sdminimize.F... +Compiling bybminimize2.F... Compiling nominimize.F... Compiling md_energy.F... Compiling kp_structure.F... @@ -35664,38 +35700,6 @@ 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(8)/LOGICAL(8)). -cgsdv5.F:709:25: - - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 709 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:712:25: - - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 712 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:724:25: - - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 724 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:727:25: - - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 727 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -35748,44 +35752,36 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:769:27: - - 197 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1056:25: +cgsdv5.F:709:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1056 | > 3,dipole) + 709 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: +cgsdv5.F:712:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1059 | > 3,cdipole) + 712 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: +cgsdv5.F:724:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1069 | > 9,stress) + 724 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1072:25: +cgsdv5.F:727:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1072 | > 6,lstress) + 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mmmdv1.F:719:25: @@ -35844,6 +35840,14 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:769:27: + + 197 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -35852,6 +35856,38 @@ 281 | > mt_dbl, deltae, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cgmontecarlov1.F:1056:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1056 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1059:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1059 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1069:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1069 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1072:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1072 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsd_energy.F:1209:19: 101 | call ycopy(40,0.0d0,0,E,1) @@ -35894,16 +35930,6 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here -cgsdv5.F:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then @@ -35914,6 +35940,16 @@ 75 | integer opt_algorithm | ^ note: 'opt_algorithm' was declared here +cgsdv5.F:648:13: + + 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:20: + + 61 | real*8 EV,EVQ,pi,rs + | ^ +note: 'evq' was declared here cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -35937,10 +35973,10 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... Compiling analysis.F... Compiling orb_pop.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... Compiling orb.F... @@ -36188,8 +36224,8 @@ Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' -Compiling pspw_qmmm_input.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' +Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... Compiling pspw_springs.F... @@ -36547,6 +36583,14 @@ Compiling lcao_make_psi.F... Compiling lcao_write_psi.F... Compiling lcaov1.F... +wvfnc_new_lcao_density.F:371:29: + + 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) + | 2 +...... + 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -36579,14 +36623,6 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_new_lcao_density.F:371:29: - - 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) - | 2 -...... - 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -37993,12 +38029,12 @@ 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... Compiling band_gradient.F... Compiling band_stress.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -38015,6 +38051,7 @@ 86 | value = rtdb_put(rtdb,'band:wcut',mt_dbl,1,wcut) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' Compiling band_minimizer.F... Compiling c_cgsd_energy.F... Compiling c_cgsd_noit_energy.F... @@ -38039,7 +38076,6 @@ 64 | 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) -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' c_bybminimize2.F:318:20: 283 | > dbl_mb(rho_in(1)),1, @@ -38408,6 +38444,90 @@ Compiling setup_kbpp_band.f... Compiling integrate_kbpp_band_local.F... 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_nonlocal_new.F... +Compiling cpsp_stress_formatter_auto.F... +Compiling kbpp_band_stress.F... +Compiling integrate_kbpp_band_stress_local.F... +Compiling integrate_kbpp_band_stress_nonlocal.F... +Compiling integrate_kbpp_band_stress_ray.F... +Compiling integrate_kbpp_band_stress_local_new.F... +Compiling integrate_kbpp_band_stress_nonlocal_new.F... +Compiling HGH_band_local.F... +Compiling HGH_band_nonlocal.F... +Compiling Tesseral_band.F... +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... +Compiling integrate_kbpp_e_band_local.F... +Compiling integrate_kbpp_e_band_local_new.F... +Compiling integrate_kbpp_e_band_ray.F... +Compiling kbpp_e_band_stress.F... +Compiling integrate_kbpp_e_band_stress_local.F... +Compiling integrate_kbpp_e_band_stress_local_new.F... +Compiling integrate_kbpp_e_band_stress_ray.F... +Compiling integrate_kbpp_e_band_stress_nonlocal.F... +Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... +kbpp_band_stress.F:106:27: + + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbpp_band_stress.F:110:27: + + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 110 | 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) +kbpp_band_stress.F:316:23: + + 315 | call iwrite(2,version,1) + | 2 + 316 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_band_orb.F:104:48: + + 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 104 | 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_band_orb.F:240:23: + + 239 | call iwrite(2,version,1) + | 2 + 240 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_band_orb.F:245:23: + + 241 | call dwrite(2,unita,9) + | 2 +...... + 245 | call dwrite(2,rcut,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_band_orb.F:246:23: + + 241 | call dwrite(2,unita,9) + | 2 +...... + 246 | call dwrite(2,lmbda,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38447,84 +38567,29 @@ 388 | 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_band_orb.F... -Compiling kbpp_band_ray.F... -Compiling integrate_kbpp_band_ray.F... -Compiling integrate_kbpp_band_local_new.F... -kbpp_band_orb.F:104:48: +kbpp_e_band_stress.F:117:48: - 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) + 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... - 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) + 117 | 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_band_orb.F:240:23: - - 239 | call iwrite(2,version,1) - | 2 - 240 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:245:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 245 | call dwrite(2,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_orb.F:246:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 246 | 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_kbpp_band_nonlocal_new.F... -Compiling cpsp_stress_formatter_auto.F... -Compiling kbpp_band_stress.F... -Compiling integrate_kbpp_band_stress_local.F... -Compiling integrate_kbpp_band_stress_nonlocal.F... -Compiling integrate_kbpp_band_stress_ray.F... -kbpp_band_stress.F:106:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbpp_band_stress.F:110:27: +kbpp_e_band_stress.F:118:49: - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 + 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 ...... - 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 + 118 | 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_band_stress.F:316:23: +kbpp_e_band_stress.F:336:23: - 315 | call iwrite(2,version,1) + 335 | call iwrite(2,version,1) | 2 - 316 | call iwrite(2,ngrid,3) + 336 | 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_band_stress_local_new.F... -Compiling integrate_kbpp_band_stress_nonlocal_new.F... -Compiling HGH_band_local.F... -Compiling HGH_band_nonlocal.F... -Compiling Tesseral_band.F... -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... -Compiling integrate_kbpp_e_band_local.F... -Compiling integrate_kbpp_e_band_local_new.F... -Compiling integrate_kbpp_e_band_ray.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38573,10 +38638,6 @@ 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 kbpp_e_band_stress.F... -Compiling integrate_kbpp_e_band_stress_local.F... -Compiling integrate_kbpp_e_band_stress_local_new.F... -Compiling integrate_kbpp_e_band_stress_ray.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38625,8 +38686,6 @@ 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_stress_nonlocal.F... -Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -38690,29 +38749,6 @@ 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)). -kbpp_e_band_stress.F:117:48: - - 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 117 | 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_stress.F:118:49: - - 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 118 | 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_stress.F:336:23: - - 335 | call iwrite(2,version,1) - | 2 - 336 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rkbpp_band.F:854:72: 854 | return @@ -39749,21 +39785,6 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -v_cpsi_write.F:92:23: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_write.F:101:23: - - 91 | call iwrite(6,version,1) - | 2 -...... - 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_write.F:90:26: 89 | call iwrite(6,version,1) @@ -39786,6 +39807,21 @@ 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) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_write.F:101:23: + + 91 | call iwrite(6,version,1) + | 2 +...... + 101 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -39825,6 +39861,22 @@ 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) @@ -40007,22 +40059,6 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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)). c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -40526,8 +40562,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' Compiling band_analysis.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' Compiling orb_pop_borb.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -40574,9 +40610,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' @@ -40601,8 +40637,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' Compiling task_ofpw.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... @@ -40973,14 +41009,8 @@ Compiling srffti.F... Compiling drftb1.F... Compiling srftb1.F... -dpssf2.F:25:41: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling drftf1.F... +Compiling srftf1.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -40997,140 +41027,52 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:44:41: - - 31 | do 103 i=2,ido,2 - | 2 -...... - 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:45:43: - - 31 | do 103 i=2,ido,2 - | 2 -...... - 45 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:46:41: - - 31 | do 103 i=2,ido,2 - | 2 -...... - 46 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:47:43: - - 31 | do 103 i=2,ido,2 - | 2 -...... - 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) -dpssf2.F:26:43: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:51:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:52:41: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:53:43: +dpssb4.F:51:43: 34 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 + 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:54:41: +dpssb4.F:52:41: 34 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 + 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:55:43: +dpssb4.F:53:43: 34 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 + 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:56:41: +dpssb4.F:54:41: 34 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 + 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:51:43: +dpssb4.F:55:43: 34 | do 103 i=2,ido,2 | 2 ...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:46:41: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:47:43: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:48:41: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:49:43: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:52:41: +dpssb4.F:56:41: 34 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 + 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) dpssb5.F:81:43: @@ -41157,13 +41099,13 @@ 83 | 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) -dpssb4.F:53:43: +dpssb3.F:46:41: - 34 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 - | 1 + 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:84:41: @@ -41189,6 +41131,14 @@ 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf3.F:44:41: + + 31 | do 103 i=2,ido,2 + | 2 +...... + 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:87:43: 54 | do 103 i=2,ido,2 @@ -41197,36 +41147,52 @@ 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:88:41: +dpssf3.F:45:43: - 54 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 + 45 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb3.F:47:43: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf3.F:46:41: + + 31 | do 103 i=2,ido,2 + | 2 +...... + 46 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:54:41: +dpssb5.F:88:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 + 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) -dpssb4.F:55:43: +dpssf3.F:47:43: - 34 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 + 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) -dpssb4.F:56:41: +dpssb3.F:48:41: - 34 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 + 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:76:43: @@ -41237,6 +41203,14 @@ 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb3.F:49:43: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 49 | 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) dpssf5.F:77:41: 49 | do 103 i=2,ido,2 @@ -41293,16 +41267,70 @@ 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) -dcfti1.F:19:72: +dpssf2.F:25:41: - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:22: + 20 | do 103 i=2,ido,2 + | 2 +...... + 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf4.F:51:43: - 18 | if (j.le.4) ntry = ntryh(j) - | ^ -note: 'ntry' was declared here + 34 | do 103 i=2,ido,2 + | 2 +...... + 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf4.F:52:41: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf4.F:53:43: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf4.F:54:41: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf4.F:55:43: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf4.F:56:41: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 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) +dpssf2.F:26:43: + + 20 | do 103 i=2,ido,2 + | 2 +...... + 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) scfti1.F:14:72: 14 | 103 ntry = ntry+2 @@ -41313,8 +41341,6 @@ 12 | 102 ntry = ntryh(j) | ^ note: 'ntry' was declared here -Compiling drftf1.F... -Compiling srftf1.F... Compiling drfti1.F... Compiling srfti1.F... Compiling dradb2.F... @@ -41322,14 +41348,28 @@ Compiling dradb3.F... Compiling sradb3.F... Compiling dradb4.F... +dcfti1.F:19:72: + + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:22: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^ +note: 'ntry' was declared here Compiling sradb4.F... Compiling dradb5.F... -Compiling dradbg.F... Compiling sradb5.F... +Compiling dradbg.F... Compiling sradbg.F... Compiling dradf2.F... Compiling sradf2.F... Compiling dradf3.F... +Compiling sradf3.F... +Compiling dradf4.F... +Compiling sradf4.F... +Compiling dradf5.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -41337,6 +41377,29 @@ 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) +dradf3.F:32:44: + + 31 | do i = 1, ((ido - 1)/2) + | 2 + 32 | 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) +dradf3.F:33:46: + + 31 | do i = 1, ((ido - 1)/2) + | 2 + 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 33 | di2 = 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) +dradf3.F:34:44: + + 31 | do i = 1, ((ido - 1)/2) + | 2 +...... + 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) + | 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) @@ -41345,6 +41408,14 @@ 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) +dradf3.F:35:46: + + 31 | do i = 1, ((ido - 1)/2) + | 2 +...... + 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) dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -41409,88 +41480,6 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:46:44: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:47:46: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 47 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:48:44: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 48 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:49:46: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 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) -dradb2.F:33:44: - - 28 | do i = 1, (ido - 1)/2 - | 2 -...... - 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb2.F:34:46: - - 28 | do i = 1, (ido - 1)/2 - | 2 -...... - 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf3.F... -dradf3.F:32:44: - - 31 | do i = 1, ((ido - 1)/2) - | 2 - 32 | 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 dradf4.F... -dradf3.F:33:46: - - 31 | do i = 1, ((ido - 1)/2) - | 2 - 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 33 | di2 = 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) -dradf3.F:34:44: - - 31 | do i = 1, ((ido - 1)/2) - | 2 -...... - 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:35:46: - - 31 | do i = 1, ((ido - 1)/2) - | 2 -...... - 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 sradf4.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -41523,7 +41512,6 @@ 57 | ch(1+i*2,k,3) = wa2(i*2-1)*ci3 + wa2(i*2)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf5.F... dradb4.F:58:44: 37 | do i = 1, ((ido - 1)/2) @@ -41540,19 +41528,25 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb2.F:33:44: + + 28 | do i = 1, (ido - 1)/2 + | 2 +...... + 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb2.F:34:46: + + 28 | do i = 1, (ido - 1)/2 + | 2 +...... + 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf5.F... Compiling dradfg.F... Compiling sradfg.F... -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:10: - - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -41607,6 +41601,30 @@ 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) +dradb3.F:46:44: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb3.F:47:46: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 47 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb3.F:48:44: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 48 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:42:46: 40 | do i = 1, ((ido - 1)/2) @@ -41615,6 +41633,14 @@ 42 | di2 = 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) +dradb3.F:49:46: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 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) dradf5.F:43:44: 40 | do i = 1, ((ido - 1)/2) @@ -41663,6 +41689,16 @@ 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) +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:10: + + 14 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpfft.lock @@ -41698,8 +41734,8 @@ Compiling mcfftr.F... Compiling mrfftr.F... Compiling pfft1i.F... -Compiling wrkspc2.F... Compiling pfft1.F... +Compiling wrkspc2.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/pfft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/pfft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpfft.lock @@ -41776,35 +41812,33 @@ Compiling ana_torsion.F... Compiling ana_wtfram.F... Compiling ana_wthdr.F... -Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... +Compiling ana_wrtpdb.F... Compiling ana_xaver.F... Compiling ana_covar.F... Compiling analyz.F... -ana_tag.F:124:29: +ana_define.F:90:29: - 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) + 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) | 2 - 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) + 90 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -ana_report.F:135:58: - - 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) - | ^ -Warning: 'timf' may be used uninitialized [-Wmaybe-uninitialized] -ana_report.F:71:40: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ana_define.F:160:29: - 71 | real*8 ctime,ptime,dtime,timi,timf - | ^ -note: 'timf' was declared here -ana_rdfram.F:194:29: + 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) + | 2 +...... + 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) +ana_tag.F:124:29: - 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) + 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) | 2 - 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) + 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) (INTEGER(8)/LOGICAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -41813,21 +41847,23 @@ 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(8)). -ana_define.F:90:29: +ana_rdfram.F:194:29: - 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) + 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) | 2 - 90 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) + 194 | call ga_brdcst(mag_d04,ix,msa*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) -ana_define.F:160:29: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +ana_report.F:135:58: - 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 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) + 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) + | ^ +Warning: 'timf' may be used uninitialized [-Wmaybe-uninitialized] +ana_report.F:71:40: + + 71 | real*8 ctime,ptime,dtime,timi,timf + | ^ +note: 'timf' was declared here ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -42104,8 +42140,8 @@ Compiling cf_rdtop.F... Compiling cf_uhop.F... Compiling pme_init.F... -Compiling pme_grid.F... Compiling pme_fft.F... +Compiling pme_grid.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) @@ -42554,8 +42590,8 @@ Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... Compiling rgener.F... -Compiling rstat.F... Compiling ratoms.F... +Compiling rstat.F... Compiling rpath.F... Compiling rgeom.F... Compiling rgsad.F... @@ -42567,19 +42603,11 @@ Compiling tranf.F... Compiling drdy_center.F... Compiling rotx.F... -drdy_input.F:113:55: - - 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) - | 2 -...... - 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(8)). Compiling moiten.F... -Compiling pot2.F... Compiling rotmat.F... -Compiling rotg.F... Compiling rotf.F... +Compiling rotg.F... +Compiling pot2.F... Compiling restor.F... Compiling drdy_nwc_get.F... Compiling react2.F... @@ -42592,26 +42620,26 @@ Compiling path.F... Compiling path2.F... Compiling pot1.F... -Compiling pmlqa.F... Compiling euler.F... +Compiling pmlqa.F... Compiling dsdt.F... Compiling rsp.F... +Compiling pmcube.F... Compiling fdiag.F... Compiling potsp.F... Compiling projct.F... -Compiling pmcube.F... Compiling pythag.F... -Compiling getstr.F... Compiling io.F... +Compiling getstr.F... Compiling sumout.F... -Compiling wfiles.F... Compiling nwc_gen.F... -drdy_nwc_get.F:24:55: +Compiling wfiles.F... +drdy_input.F:113:55: - 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) - | 2 + 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) + | 2 ...... - 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then + 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(8)). nwc_gen.F:78:59: @@ -42630,6 +42658,14 @@ 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(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/drdy' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/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 @@ -42725,26 +42761,13 @@ Compiling qmmm_bq_data.F... Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... -Compiling qmmm_output.F... Compiling mm_utils.F... +Compiling qmmm_output.F... Compiling qmmm_input.F... Compiling qmmm_pes.F... Compiling qmmm_property.F... -Compiling task_qmmm_abc.F... Compiling task_qmmm_fep.F... -qmmm_lbfgsb.F:112:56: - - 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 2 -...... - 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_lbfgsb.F:322:72: - - 322 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) +Compiling task_qmmm_abc.F... qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -42774,14 +42797,19 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -qmmm_pes.F:112:28: +qmmm_lbfgsb.F:112:56: - 104 | + 1,ncycles)) - | 2 + 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) + | 2 ...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_lbfgsb.F:322:72: + + 322 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -42811,30 +42839,14 @@ 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_dynamics.F:110:28: +qmmm_pes.F:112:28: - 102 | > mt_int,1,nregion)) - | 2 + 104 | + 1,ncycles)) + | 2 ...... - 110 | $ 1, oesp)) + 112 | + 2,rb)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -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(8)/REAL(8)). -qmmm_output.F:70:43: - - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -42843,16 +42855,6 @@ 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(8)). -qmmm_utils.F:105:72: - - 105 | do i=1,im - | ^ -Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_utils.F:101:16: - - 101 | integer im - | ^ -note: 'im' was declared here task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -42877,6 +42879,14 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmmm_output.F:70:43: + + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +...... + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -42893,6 +42903,14 @@ 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_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(8)/INTEGER(8)). task_qmmm_fep.F:60:32: 60 | > mt_int,1,nregion)) @@ -42909,14 +42927,14 @@ 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) -qmmm_cons.F:230:28: +task_qmmm_dynamics.F:44:57: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 ...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 265 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_qmmm_fep.F:828:72: 828 | tsum = taver*ns @@ -42937,86 +42955,16 @@ 786 | integer in,nf,nf0 | ^ note: 'nf0' was declared here -task_qmmm_energy.F:1051:32: +qmmm_utils.F:105:72: - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 -...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 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(8)/REAL(8)). -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(8)/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(8)/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(8)/LOGICAL(8)). -qmmm_esp.F:182:36: - - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 -...... - 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_esp.F:605:34: - - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 -...... - 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(8)). -task_qmmm_optimize.F:173:32: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 173 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_optimize.F:687:28: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 687 | + 2,rb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_optimize.F:608:58: + 105 | do i=1,im + | ^ +Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_utils.F:101:16: - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 101 | integer im + | ^ +note: 'im' was declared here qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -43180,6 +43128,94 @@ 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(8)/REAL(8)). +qmmm_esp.F:182:36: + + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 +...... + 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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(8)/REAL(8)). +qmmm_esp.F:605:34: + + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 +...... + 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(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(8)/LOGICAL(8)). +task_qmmm_energy.F:1051:32: + + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 +...... + 1051 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_energy.F:604:54: + + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 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(8)/REAL(8)). +task_qmmm_optimize.F:173:32: + + 166 | > mt_dbl,1,etol)) + | 2 +...... + 173 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +task_qmmm_optimize.F:687:28: + + 166 | > mt_dbl,1,etol)) + | 2 +...... + 687 | + 2,rb)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_optimize.F:608:58: + + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +...... + 767 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/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(8)/LOGICAL(8)). qmmm_geom.F:703:28: 703 | > 0, @@ -43278,67 +43314,19 @@ Compiling qmd_gradient.F... Compiling qmd_geom_store.F... Compiling qmd_thermostat.F... -qmd_driver.F:135:55: - - 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 -...... - 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling qmd_kinetic.F... Compiling qmd_write_trj.F... -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_write_rst.F... Compiling qmd_ran1.F... -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(8)/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(8)). -qmd_gradient.F:43:51: - - 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) - | 2 - 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) - 43 | if(.not.rtdb_get(rtdb,'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_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(8)/LOGICAL(8)). Compiling qmd_gasdev.F... Compiling qmd_randomize.F... Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... -Compiling qmd_gamdev.F... Compiling qmd_sumno.F... -Compiling qmd_fix_momentum.F... +Compiling qmd_gamdev.F... Compiling qmd_freeze_inactive.F... +Compiling qmd_fix_momentum.F... Compiling qmd_cavity.F... Compiling qmd_energy.F... Compiling qmd_coup.F... @@ -43346,13 +43334,45 @@ Compiling qmd_elec_prop.F... Compiling qmd_tdks_enmo.F... Compiling qmd_tddft_enmo.F... -Compiling qmd_namd_init.F... Compiling qmd_namd_input.F... +Compiling qmd_namd_init.F... Compiling qmd_set_den.F... Compiling qmd_coords_vels.F... Compiling qmd_civecs_read.F... Compiling qmd_property.F... Compiling qmd_ext.F... +qmd_gradient.F:43:51: + + 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) + | 2 + 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) + 43 | if(.not.rtdb_get(rtdb,'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_driver.F:135:55: + + 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 +...... + 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +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_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(8)/REAL(8)). qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -43369,6 +43389,14 @@ 129 | 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(8)). +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(8)/LOGICAL(8)). qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -43377,14 +43405,22 @@ 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(8)). -qmd_namd_input.F:46:52: +qmd_input.F:67:55: - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 + 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) + | 2 ...... - 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) - | 1 + 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(8)/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(8)). qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -43407,11 +43443,14 @@ Compiling et_calc.F... Compiling et_calc_fmo.F... Compiling et_fmo_util.F... -Compiling et_det.F... Compiling et_input.F... +Compiling et_det.F... Compiling et_2e.F... Compiling et_movecs_read.F... Compiling et_vectors_inp.F... +Compiling et_fock.F... +Compiling et_dens_prod.F... +Compiling et_omega2_mult.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -43420,17 +43459,6 @@ 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling et_fock.F... -Compiling et_dens_prod.F... -Compiling et_omega2_mult.F... -et_calc.F:632:53: - - 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then - | 2 -...... - 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). et_movecs_read.F:106:43: 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -43439,6 +43467,14 @@ 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +et_calc.F:632:53: + + 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then + | 2 +...... + 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/etrans' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libetrans.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o @@ -43452,10 +43488,10 @@ (standard_in) 1: syntax error Compiling tce_input.F... Compiling tce_init.F... -Compiling tce_energy_fragment.F... Compiling tce_energy.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' +Compiling tce_energy_fragment.F... Making all in include +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' (standard_in) 1: syntax error tce_energy_fragment.F:70:56: @@ -43672,8 +43708,8 @@ Compiling tce_mo1e.F... Compiling tce_ao2e.F... Compiling tce_filename.F... -Compiling deletefile.F... Compiling createfile.F... +Compiling deletefile.F... Compiling reconcilefile.F... Compiling dratoga.F... Compiling gatodra.F... @@ -43681,10 +43717,10 @@ Compiling get_block.F... Compiling put_block.F... Compiling add_block.F... -Compiling sf_test.F... Compiling tce_tidy.F... -Compiling hbar.F... +Compiling sf_test.F... Compiling tce_mo2e.F... +Compiling hbar.F... Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... @@ -43701,22 +43737,12 @@ Compiling sf_print.F... Compiling ma_print_compact.F... Compiling copyfile.F... -Compiling ma_scale.F... Compiling ddotfile.F... Compiling daxfile.F... -Compiling daxpyfile.F... -put_block.F:64:72: - - 64 | filename = filenames(j) - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -put_block.F:21:17: - - 21 | integer i,j - | ^ -note: 'j' was declared here +Compiling ma_scale.F... Compiling dscalfile.F... Compiling tce_aod1.F... +Compiling daxpyfile.F... Compiling tce_nud1.F... Compiling tce_mod1.F... Compiling tce_mod1_offset.F... @@ -43726,32 +43752,34 @@ 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... -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_t2_offset.F... -deletefile.F:131:12: +put_block.F:64:72: - 131 | if (j.lt.nfiles) then - | ^ + 64 | filename = filenames(j) + | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -deletefile.F:22:17: +put_block.F:21:17: - 22 | integer i,j + 21 | integer i,j | ^ note: 'j' was declared here -Compiling tce_t3_offset.F... -Compiling tce_t4_offset.F... -Compiling tce_x1_offset.F... +Compiling tce_eom_ydiagon.F... +tce_tile.F:207:50: + + 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 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(8)). get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_t1_offset.F... +Compiling tce_t2_offset.F... +Compiling tce_t3_offset.F... +Compiling tce_t4_offset.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -43760,32 +43788,40 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_tile.F:207:50: +Compiling tce_x1_offset.F... +deletefile.F:131:12: - 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 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(8)). + 131 | if (j.lt.nfiles) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +deletefile.F:22:17: + + 22 | integer i,j + | ^ +note: 'j' was declared here +add_block.F:29:17: + + 29 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_x2_offset.F... Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... -Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... +Compiling tce_y2_offset.F... Compiling tce_y4_offset.F... -Compiling tce_mbpt2.F... Compiling tce_restricted.F... +Compiling tce_mbpt2.F... Compiling tce_hash.F... Compiling get_hash_block.F... Compiling put_hash_block.F... Compiling add_hash_block.F... -Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... +Compiling tce_residual_t3a.F... Compiling tce_x3a_offset.F... -Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... +Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... @@ -43799,6 +43835,13 @@ Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... +Compiling tce_restart_triples.F... +Compiling tce_restart.F... +Compiling tce_restart_quadruples.F... +Compiling tce_dens_hh_offset.F... +Compiling tce_dens_hp_offset.F... +Compiling tce_dens_pp_offset.F... +Compiling tce_dens_ph_offset.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43807,28 +43850,32 @@ 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(8)). -Compiling tce_restart.F... -Compiling tce_restart_triples.F... -Compiling tce_restart_quadruples.F... -Compiling tce_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... -Compiling tce_dens_pp_offset.F... -Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... Compiling get_mo_rdm_pp.F... -Compiling tce_prop_start.F... Compiling ao_rdm_write.F... +Compiling tce_prop_start.F... Compiling tce_property.F... Compiling tce_diagnose_t1.F... Compiling tce_fourindex_driver.F... Compiling tce_fock_create.F... Compiling tce_multipole_create.F... -Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... +Compiling tce_reference_check.F... Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... +Compiling tce_create_t1.F... +Compiling tce_create_t2.F... +Compiling tce_create_t3.F... +Compiling tce_create_t4.F... +Compiling tce_create_x1.F... +Compiling tce_create_x2.F... +Compiling tce_create_x3.F... +Compiling tce_create_x4.F... +Compiling tce_create_y2.F... +Compiling tce_create_y1.F... +Compiling tce_create_y3.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -43889,12 +43936,8 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_create_t1.F... -Compiling tce_create_t2.F... -Compiling tce_create_t3.F... -Compiling tce_create_t4.F... -Compiling tce_create_x1.F... -Compiling tce_create_x2.F... +Compiling tce_create_y4.F... +Compiling tce_clone_x1.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43903,15 +43946,15 @@ 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(8)). -Compiling tce_create_x3.F... -Compiling tce_create_x4.F... -Compiling tce_create_y1.F... -Compiling tce_create_y2.F... -Compiling tce_create_y3.F... -Compiling tce_create_y4.F... -Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... Compiling tce_clone_x3.F... +Compiling tce_clone_x4.F... +Compiling tce_clone_y1.F... +Compiling tce_clone_y2.F... +Compiling tce_clone_y3.F... +Compiling tce_clone_y4.F... +Compiling tce_t1_offset_new.F... +Compiling tce_t2_offset_new.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -43962,81 +44005,34 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_clone_x4.F... -Compiling tce_clone_y1.F... -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:18: - - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx1' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx2' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:23: - - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx2' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx3' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:28: - - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx3' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx4' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:33: - - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx4' was declared here -get_block_ind_sf.F:207:72: - - 207 | key_alpha = first_h - | ^ -Warning: 'first_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:45:33: - - 45 | integer key_ix,nkey,first_h,second_h - | ^ -note: 'first_h' was declared here -get_block_ind_sf.F:435:72: - - 435 | key_alpha = second_h - | ^ -Warning: 'second_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:45:42: - - 45 | integer key_ix,nkey,first_h,second_h - | ^ -note: 'second_h' was declared here -Compiling tce_clone_y2.F... -Compiling tce_clone_y3.F... -Compiling tce_clone_y4.F... -Compiling tce_t1_offset_new.F... -Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... Compiling tce_t4_offset_new.F... Compiling tce_x1_offset_new.F... Compiling tce_x2_offset_new.F... -Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... +Compiling tce_x3_offset_new.F... Compiling tce_y1_offset_new.F... Compiling tce_y2_offset_new.F... +Compiling tce_y3_offset_new.F... +Compiling tce_y4_offset_new.F... +Compiling tce_ccsd_driver.F... +Compiling tce_ccsdt_driver.F... +Compiling tce_ccsdtq_driver.F... +Compiling tce_ccsd_perturbative.F... +Compiling tce_ccsd_lambda_perturbative.F... +Compiling tce_ccsd_lambda_driver.F... +Compiling tce_ccsdt_lambda_driver.F... +Compiling tce_ccsdtq_lambda_driver.F... +Compiling tce_ccsd_response_driver.F... +Compiling tce_ccsdt_response_driver.F... +Compiling tce_ccsdtq_response_driver.F... +Compiling tce_ccsd_symm_polar.F... +Compiling tce_ccsdt_symm_polar.F... +Compiling tce_ccsdtq_symm_polar.F... +Compiling tce_ccsd_lambda_response_driver.F... +Compiling tce_ccsd_asym_polar.F... +Compiling tce_ccsd_hyperpolar.F... +Compiling tce_ao2e_new.F... tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -44047,15 +44043,17 @@ 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_y3_offset_new.F... -Compiling tce_y4_offset_new.F... -Compiling tce_ccsd_driver.F... -Compiling tce_ccsdt_driver.F... -Compiling tce_ccsdtq_driver.F... -Compiling tce_ccsd_perturbative.F... -Compiling tce_ccsd_lambda_perturbative.F... -Compiling tce_ccsd_lambda_driver.F... -Compiling tce_ccsdt_lambda_driver.F... +Compiling tce_mo2e_new.F... +Compiling tce_tile_new.F... +Compiling tce_init_new.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... +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_mo2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... +Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -44106,71 +44104,22 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here -tce_tile.F:357:72: - - 357 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile.F:68:23: - - 68 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here -tce_mo2e_zones_4a_disk_ga_chop.F:580:72: - - 580 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:34: - - 84 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -Compiling tce_ccsdtq_lambda_driver.F... -Compiling tce_ccsd_response_driver.F... -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -Compiling tce_ccsdt_response_driver.F... -Compiling tce_ccsdtq_response_driver.F... -Compiling tce_ccsd_symm_polar.F... -Compiling tce_ccsdt_symm_polar.F... -Compiling tce_ccsdtq_symm_polar.F... -Compiling tce_ccsd_lambda_response_driver.F... -Compiling tce_ccsd_asym_polar.F... -Compiling tce_ccsd_hyperpolar.F... -Compiling tce_ao2e_new.F... -Compiling tce_mo2e_new.F... -Compiling tce_tile_new.F... -Compiling tce_init_new.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... -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_mo2e_disk.F... -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_mo2e_incore_2eorb_split.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... Compiling tce_mo2e_2emet4.F... +Compiling tce_mo2e_2emet3_n5.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling tce_mo2e_2emet4_n5.F... Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... Compiling cc2_energy.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... -tce_tile_new.F:112:50: - - 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 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(8)). +Compiling ccsd_qr_beta.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -44211,23 +44160,115 @@ 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 ccsd_qr_beta.F... +get_block_ind_sf.F:188:72: + + 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + | ^ +Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:18: + + 47 | integer inx1,inx2,inx3,inx4 + | ^ +note: 'inx1' was declared here +get_block_ind_sf.F:188:72: + + 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + | ^ +Warning: 'inx2' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:23: + + 47 | integer inx1,inx2,inx3,inx4 + | ^ +note: 'inx2' was declared here +get_block_ind_sf.F:188:72: + + 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + | ^ +Warning: 'inx3' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:28: + + 47 | integer inx1,inx2,inx3,inx4 + | ^ +note: 'inx3' was declared here +get_block_ind_sf.F:188:72: + + 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + | ^ +Warning: 'inx4' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:33: + + 47 | integer inx1,inx2,inx3,inx4 + | ^ +note: 'inx4' was declared here +get_block_ind_sf.F:207:72: + + 207 | key_alpha = first_h + | ^ +Warning: 'first_h' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:45:33: + + 45 | integer key_ix,nkey,first_h,second_h + | ^ +note: 'first_h' was declared here +get_block_ind_sf.F:435:72: + + 435 | key_alpha = second_h + | ^ +Warning: 'second_h' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:45:42: + + 45 | integer key_ix,nkey,first_h,second_h + | ^ +note: 'second_h' was declared here Compiling tce_dgeev.F... -Compiling tce_schmidt.F... -Compiling tensor_read_write.F... -tce_tile_new.F:451:72: +tce_tile_new.F:112:50: - 451 | oatiles(1)=nblocks_a + 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 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(8)). +tce_tile.F:357:72: + + 357 | oatiles(1)=nblocks_a | ^ Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:387:23: +tce_tile.F:68:23: - 387 | integer nblocks_a,nblocks_ia + 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +tce_mo2e_zones_4a_disk_ga_chop.F:580:72: + + 580 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop.F:84:34: + + 84 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_schmidt.F... +Compiling tensor_read_write.F... Compiling tce_diis_act.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +tensor_read_write.F:129:39: + + 95 | k = eaf_write(unitn, offset, max_ioprocs, + | 2 +...... + 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +tensor_read_write.F:302:38: + + 275 | k = eaf_read(unitn, offset, max_ioprocs_r, + | 2 +...... + 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(8)). tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -44238,9 +44279,26 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Compiling new_ga4ind_N5.F... +Compiling new4ind_N5_osu.F... +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... +tce_tile_new.F:451:72: + + 451 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile_new.F:387:23: + + 387 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +Compiling ma_transpose.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -44251,29 +44309,6 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling new_ga4ind_N5.F... -Compiling new4ind_N5_osu.F... -tensor_read_write.F:129:39: - - 95 | k = eaf_write(unitn, offset, max_ioprocs, - | 2 -...... - 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -tensor_read_write.F:302:38: - - 275 | k = eaf_read(unitn, offset, max_ioprocs_r, - | 2 -...... - 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(8)). -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling tce_eom_xguess.F... -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -44284,16 +44319,16 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_tile_new.F:750:72: +tce_mo2e_2emet4_n5.F:578:72: - 750 | oatiles(1)=nblocks_a + 578 | key_end(i)=ibuba | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:686:23: +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4_n5.F:82:34: - 686 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -44314,21 +44349,62 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet4_n5.F:578:72: +new_ga4ind_N5.F:2049:39: - 578 | key_end(i)=ibuba + 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + | 1 +Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +tce_tile_new.F:750:72: + + 750 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile_new.F:686:23: + + 686 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +tce_mo2e_zones_4a_disk_ga_act.F:738:72: + + 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4_n5.F:82:34: +tce_mo2e_zones_4a_disk_ga_act.F:86:34: - 82 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -new_ga4ind_N5.F:2049:39: +tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) + 753 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: + + 91 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: + + 261 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: + + 101 | integer size_max1,size_max2,ip_max1,ip_max2 + | ^ +note: 'size_max2' declared here +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: + + 261 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: + + 96 | integer key_4af,offset_4af,size_4af + | ^ +note: 'size_4af' was declared here Compiling tce_diis.F... Compiling tce_diis_init.F... Compiling tce_diis_switch.F... @@ -44345,23 +44421,21 @@ Compiling tce_jacobi_x2.F... Compiling tce_jacobi_x3.F... Compiling tce_jacobi_x4.F... -tce_mo2e_zones_4a_disk_ga_act.F:738:72: +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... +tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - 738 | key_end(i)=ibuba + 700 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_act.F:86:34: +tce_mo2e_zones_4a_disk_ga_N5.F:86:34: 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... Compiling tce_jacobi_y4.F... Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -44382,36 +44456,7 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - - 753 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: - - 91 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - - 261 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: - - 101 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^ -note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - - 261 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: - - 96 | integer key_4af,offset_4af,size_4af - | ^ -note: 'size_4af' was declared here +Compiling tce_jacobi_x3a.F... tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -44432,6 +44477,7 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here +Compiling t2_2_y2.F... tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -44442,16 +44488,6 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - - 700 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - - 86 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock @@ -44466,8 +44502,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' Compiling tce_diis2.F... -Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... +Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr3.F... Compiling tce_jacobi_tr4.F... Compiling tce_jacobi_lr1.F... @@ -44506,25 +44542,32 @@ Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.F... -Compiling zvec_x_a_d.F... Compiling zvec_x_a_c_b.F... +Compiling zvec_x_a_d.F... 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... Compiling zvec_x_b_a_a.F... Compiling zvec_x_b_a_b.F... -Compiling zvec_x_b_b_b.F... Compiling zvec_x_b_b_a.F... +Compiling zvec_x_b_b_b.F... Compiling zvec_x_b_c.F... Compiling zvec_x_b_d_a.F... Compiling zvec_x_b_d_b.F... Compiling zvec_x_b_e_a.F... Compiling zvec_x_b_e_b.F... Compiling zvec_x_b_f.F... -Compiling zvec_x_c_a.F... Compiling zvec_x_c_b.F... Compiling ccsd_zvec.F... +Compiling wdm_hh_mo_b_a_a.F... +Compiling zvec_x_c_a.F... +Compiling wdm_hh_mo_a.F... +Compiling wdm_hh_mo_b_a_b.F... +Compiling wdm_hh_mo_b_b_a.F... +Compiling wdm_hh_mo_b_b_b.F... +Compiling wdm_hh_mo_c_a.F... +Compiling wdm_hh_mo_c_b_a.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44541,13 +44584,6 @@ 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(8)). -Compiling wdm_hh_mo_a.F... -Compiling wdm_hh_mo_b_a_a.F... -Compiling wdm_hh_mo_b_a_b.F... -Compiling wdm_hh_mo_b_b_a.F... -Compiling wdm_hh_mo_b_b_b.F... -Compiling wdm_hh_mo_c_a.F... -Compiling wdm_hh_mo_c_b_a.F... Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_a.F... Compiling wdm_hh_mo_c_c_b.F... @@ -44570,14 +44606,14 @@ Compiling wdm_hp_mo_b_f.F... Compiling wdm_hp_mo_c.F... Compiling wdm_pp_mo_a.F... -Compiling wdm_pp_mo_b_a_a.F... Compiling wdm_pp_mo_b_a_b.F... +Compiling wdm_pp_mo_b_a_a.F... Compiling wdm_pp_mo_b_b_a.F... Compiling wdm_pp_mo_b_b_b.F... Compiling wdm_pp_mo_b_c.F... Compiling wdm_pp_mo_b_d_a.F... -Compiling wdm_pp_mo_b_d_b.F... Compiling wdm_pp_mo_b_e_a.F... +Compiling wdm_pp_mo_b_d_b.F... Compiling wdm_pp_mo_b_e_b.F... Compiling wdm_pp_mo_b_f.F... Compiling tce_grad_tidy.F... @@ -44598,8 +44634,8 @@ Compiling put_2pdm_hhpp.F... Compiling put_2pdm_hphh.F... Compiling put_2pdm_hphp.F... -Compiling put_2pdm_hppp.F... Compiling put_2pdm_pphh.F... +Compiling put_2pdm_hppp.F... Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... Compiling tce_1pdm_offset.F... @@ -44610,11 +44646,11 @@ Compiling put_1pdm_pp.F... Compiling put_1pwdm_hp.F... Compiling ao_tiles.F... -Compiling btrans1.F... Compiling ao_1prdm_write.F... +Compiling btrans1.F... Compiling tce_gradients_doit.F... -Compiling tce_grad_force.F... Compiling tce_grad1.F... +Compiling tce_grad_force.F... Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... Compiling btrans2.F... @@ -44622,39 +44658,42 @@ Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... Compiling eomccsd_1pdm_hh_mo.F... -Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... +Compiling eomccsd_1pdm_pp_mo.F... Compiling eomccsd_2pdm_hhhh_mo.F... Compiling eomccsd_2pdm_hhhp_mo.F... Compiling eomccsd_2pdm_hhpp_mo.F... +Compiling eomccsd_2pdm_hppp_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... Compiling eomccsd_2pdm_pphp_mo.F... Compiling eomccsd_2pdm_pppp_mo.F... Compiling eomccsd_z1.F... -eomccsd_energy.F:96:72: +Compiling eomccsd_z2.F... +Compiling eomccsd_2pdm_pphh_zvec_mo.F... +Compiling eomccsd_1pdm_hp_mo.F... +eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -Compiling eomccsd_z2.F... -eomccsd_energy.F:26:26: +eomccsd_left.F:37:26: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_energy.F:97:72: +eomccsd_left.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:32: +eomccsd_left.F:37:32: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'wall' declared here +Compiling eomccsd_1pdm_ph_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -44663,29 +44702,26 @@ 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(8)). -eomccsd_left.F:96:72: +eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:26: +eomccsd_energy.F:26:26: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_left.F:97:72: +eomccsd_energy.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:32: +eomccsd_energy.F:26:32: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'wall' declared here -Compiling eomccsd_2pdm_pphh_zvec_mo.F... -Compiling eomccsd_1pdm_hp_mo.F... -Compiling eomccsd_1pdm_ph_mo.F... Compiling eomccsd_x1_grad.F... Compiling eomccsd_x2_grad.F... Compiling tce_eom_xdiagon_grad.F... @@ -44810,6 +44846,16 @@ Compiling ccsd_t_pstat.F... Compiling ccsd_t_dot.F... Compiling ccsd_t_neword.F... +ccsd2_q.F:55:72: + + 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +ccsd2_q.F:32:21: + + 32 | integer k_right,l_right + | ^ +note: 'k_right' declared here ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44836,16 +44882,6 @@ 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(8)). -ccsd2_q.F:55:72: - - 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_q.F:32:21: - - 32 | integer k_right,l_right - | ^ -note: 'k_right' declared here ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -44955,32 +44991,16 @@ Compiling cr_eomccsd_t_n2_1_6.F... Compiling cr_eomccsd_t_n2_1_6_1.F... Compiling offset_cr_eomccsd_t_n2_1_6_1.F... -Compiling cr_eomccsd_t_n2_1_7.F... Compiling cr_eomccsd_t_n2_1_7_1.F... +Compiling cr_eomccsd_t_n2_1_7.F... Compiling offset_cr_eomccsd_t_n2_1_7_1.F... Compiling cr_eomccsd_t_n2_1_7_2.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) - | ^ -Warning: 'k_right1' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_gr.F:64:22: - - 64 | integer k_right1,l_right1 !r0*M3(T1,T2) - | ^ -note: 'k_right1' declared here -cr_eomccsd_t_gr.F:153:72: - - 153 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den0' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_gr.F:66:20: - - 66 | integer k_den0,l_den0 - | ^ -note: 'k_den0' declared here Compiling cr_eomccsd_t_n2_1_8.F... Compiling cr_eomccsd_t_n2_1_8_1.F... +Compiling offset_cr_eomccsd_t_n2_1_8_1.F... +Compiling cr_eomccsd_t_n2_1_9.F... +Compiling cr_eomccsd_t_n2_1_8_2.F... +Compiling cr_eomccsd_t_n2_2.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) @@ -45001,27 +45021,43 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling offset_cr_eomccsd_t_n2_1_8_1.F... -Compiling cr_eomccsd_t_n2_1_8_2.F... -Compiling cr_eomccsd_t_n2_1_9.F... -Compiling cr_eomccsd_t_n2_2.F... Compiling cr_eomccsd_t_n2_2_1.F... Compiling offset_cr_eomccsd_t_n2_2_1.F... Compiling cr_eomccsd_t_n2_2_1_1.F... Compiling offset_cr_eomccsd_t_n2_2_1_1.F... Compiling cr_eomccsd_t_n2_2_1_2.F... Compiling cr_eomccsd_t_n2_2_1_3.F... -Compiling cr_eomccsd_t_n2_2_1_4.F... -Compiling cr_eomccsd_t_n2_3.F... Compiling cr_eomccsd_t_n2_3_1.F... +Compiling cr_eomccsd_t_n2_3.F... +Compiling cr_eomccsd_t_n2_2_1_4.F... Compiling offset_cr_eomccsd_t_n2_3_1.F... Compiling cr_eomccsd_t_n2_3_2.F... Compiling cr_eomccsd_t_n2_3_2_1.F... -Compiling offset_cr_eomccsd_t_n2_3_2_1.F... Compiling cr_eomccsd_t_n2_3_3.F... +Compiling offset_cr_eomccsd_t_n2_3_2_1.F... Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_3_1.F... Compiling cr_eomccsd_t_n2_3_3_2.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) + | ^ +Warning: 'k_right1' is used uninitialized [-Wuninitialized] +cr_eomccsd_t_gr.F:64:22: + + 64 | integer k_right1,l_right1 !r0*M3(T1,T2) + | ^ +note: 'k_right1' declared here +cr_eomccsd_t_gr.F:153:72: + + 153 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den0' is used uninitialized [-Wuninitialized] +cr_eomccsd_t_gr.F:66:20: + + 66 | integer k_den0,l_den0 + | ^ +note: 'k_den0' declared here Compiling cr_eomccsd_t_n2_3_4.F... Compiling cr_eomccsd_t_n2_4.F... Compiling cr_eomccsd_t_n2_4_1.F... @@ -45064,8 +45100,8 @@ Compiling offset_cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4_2.F... Compiling cr_eomccsd_t_n2_5_5.F... -Compiling offset_cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5_1.F... +Compiling offset_cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_5_6.F... Compiling cr_eomccsd_t_n2_6.F... @@ -45202,124 +45238,124 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb2.F:295:72: +emb1.F:288:72: - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:82:22: +emb1.F:80:22: - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:22: +emb1.F:81:22: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb2.F:317:72: +emb1.F:312:72: - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:19: +emb1.F:79:19: - 81 | integer k_den,l_den + 79 | integer k_den,l_den | ^ note: 'k_den' declared here -emb2.F:313:72: +emb1.F:308:72: - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:92:20: +emb1.F:89:20: - 92 | integer k_den0,l_den0 + 89 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb2.F:326:72: +emb1.F:321:72: - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:20: +emb1.F:126:20: - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb2.F:341:72: +emb1.F:336:72: - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:25: +emb1.F:128:25: - 131 | integer l_c1v,k_c1v + 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here -emb1.F:288:72: +emb2.F:295:72: - 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:80:22: +emb2.F:82:22: - 80 | integer k_right1,l_right1 !r0*M3(T1,T2) + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb1.F:303:72: +emb2.F:308:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:22: +emb2.F:83:22: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb1.F:312:72: +emb2.F:317:72: - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:79:19: +emb2.F:81:19: - 79 | integer k_den,l_den + 81 | integer k_den,l_den | ^ note: 'k_den' declared here -emb1.F:308:72: +emb2.F:313:72: - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:89:20: +emb2.F:92:20: - 89 | integer k_den0,l_den0 + 92 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb1.F:321:72: +emb2.F:326:72: - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:20: +emb2.F:129:20: - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb1.F:336:72: +emb2.F:341:72: - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:25: +emb2.F:131:25: - 128 | integer l_c1v,k_c1v + 131 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/emb' @@ -45782,16 +45818,16 @@ Compiling OFFSET_ccsdt_t3_6_1.F... Compiling ccsdt_t3_6_2.F... Compiling ccsdt_t3_6_3.F... -Compiling ccsdt_t3_7.F... Compiling ccsdt_t3_8.F... +Compiling ccsdt_t3_7.F... Compiling ccsdt_t3_8_1.F... Compiling OFFSET_ccsdt_t3_8_1.F... Compiling ccsdt_t3_8_1_1.F... Compiling OFFSET_ccsdt_t3_8_1_1.F... Compiling ccsdt_t3_8_1_2.F... Compiling ccsdt_t3_8_1_2_1.F... -Compiling OFFSET_ccsdt_t3_8_1_2_1.F... Compiling ccsdt_t3_8_1_2_2.F... +Compiling OFFSET_ccsdt_t3_8_1_2_1.F... Compiling ccsdt_t3_8_1_3.F... Compiling ccsdt_t3_8_1_4.F... Compiling ccsdt_t3_8_2.F... @@ -45826,9 +45862,9 @@ Compiling ccsdt_t3a_1_3_2.F... Compiling ccsdt_t3a_1_4.F... Compiling ccsdt_t3a_1_4_1.F... -Compiling ccsdt_t3a_1_4_2.F... Compiling OFFSET_ccsdt_t3a_1_4_1.F... Compiling ccsdt_t3a_1_5.F... +Compiling ccsdt_t3a_1_4_2.F... Compiling ccsdt_t3a_1_5_1.F... Compiling OFFSET_ccsdt_t3a_1_5_1.F... Compiling ccsdt_t3a_1_5_2.F... @@ -45854,24 +45890,24 @@ Compiling ccsdt_t3a_3_3.F... Compiling ccsdt_t3a_3_4.F... Compiling ccsdt_t3a_4.F... -Compiling ccsdt_t3a_4_1.F... Compiling OFFSET_ccsdt_t3a_4_1.F... +Compiling ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_2.F... Compiling ccsdt_t3a_4_3.F... Compiling ccsdt_t3a_5.F... -Compiling ccsdt_t3a_5_1.F... Compiling OFFSET_ccsdt_t3a_5_1.F... +Compiling ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5_2.F... Compiling ccsdt_t3a_5_2_1.F... Compiling OFFSET_ccsdt_t3a_5_2_1.F... Compiling ccsdt_t3a_5_2_2.F... Compiling ccsdt_t3a_5_3.F... Compiling ccsdt_t3a_6.F... -Compiling OFFSET_ccsdt_t3a_6_1.F... Compiling ccsdt_t3a_6_1.F... Compiling ccsdt_t3a_6_2.F... -Compiling ccsdt_t3a_6_3.F... +Compiling OFFSET_ccsdt_t3a_6_1.F... Compiling ccsdt_t3a_7.F... +Compiling ccsdt_t3a_6_3.F... Compiling ccsdt_t3a_8.F... Compiling ccsdt_t3a_8_1.F... Compiling OFFSET_ccsdt_t3a_8_1.F... @@ -45880,8 +45916,8 @@ Compiling ccsdt_t3a_8_1_2.F... Compiling ccsdt_t3a_8_1_2_1.F... Compiling OFFSET_ccsdt_t3a_8_1_2_1.F... -Compiling ccsdt_t3a_8_1_2_2.F... Compiling ccsdt_t3a_8_1_3.F... +Compiling ccsdt_t3a_8_1_2_2.F... Compiling ccsdt_t3a_8_1_4.F... Compiling ccsdt_t3a_8_2.F... Compiling ccsdt_t3a_8_2_1.F... @@ -45893,21 +45929,21 @@ Compiling ccsdt_t3a_8_3_2.F... Compiling ccsdt_t3a_8_4.F... Compiling ccsdt_t3a_8_5.F... -Compiling ccsdt_t3a_8_5_1.F... Compiling OFFSET_ccsdt_t3a_8_5_1.F... +Compiling ccsdt_t3a_8_5_1.F... Compiling ccsdt_t3a_9.F... Compiling ccsdt_t3a_9_1.F... Compiling OFFSET_ccsdt_t3a_9_1.F... Compiling acolo.F... Compiling acolo_o.F... -Compiling acolo_o_2p.F... Compiling acolo_o_1p.F... +Compiling acolo_o_2p.F... Compiling acolo_1p_2h.F... Compiling acolo_2h.F... Compiling acolo_1h.F... Compiling acolo_1p_1h.F... -Compiling acolo_2p_1h.F... Compiling acolo_1p.F... +Compiling acolo_2p_1h.F... Compiling acolo_1a_2h.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsdt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsdt' @@ -46015,8 +46051,8 @@ Compiling ccsdt_lambda1_8_2_3_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_3_1.F... Compiling ccsdt_lambda1_8_2_3_2.F... -Compiling ccsdt_lambda1_8_2_4.F... Compiling ccsdt_lambda1_8_2_5.F... +Compiling ccsdt_lambda1_8_2_4.F... Compiling ccsdt_lambda1_8_2_5_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_5_1.F... Compiling ccsdt_lambda1_8_3.F... @@ -46039,8 +46075,8 @@ Compiling ccsdt_lambda1_8_6_1.F... Compiling OFFSET_ccsdt_lambda1_8_6_1.F... Compiling ccsdt_lambda1_8_6_2.F... -Compiling ccsdt_lambda1_8_6_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_6_2_1.F... +Compiling ccsdt_lambda1_8_6_2_1.F... Compiling ccsdt_lambda1_8_6_2_2.F... Compiling ccsdt_lambda1_8_6_3.F... Compiling ccsdt_lambda1_8_7.F... @@ -46094,8 +46130,8 @@ Compiling OFFSET_ccsdt_lambda1_9_6_1.F... Compiling ccsdt_lambda1_10.F... Compiling ccsdt_lambda1_10_1.F... -Compiling ccsdt_lambda1_10_2.F... Compiling OFFSET_ccsdt_lambda1_10_1.F... +Compiling ccsdt_lambda1_10_2.F... Compiling ccsdt_lambda1_10_3.F... Compiling ccsdt_lambda1_11.F... Compiling ccsdt_lambda1_11_1.F... @@ -46136,8 +46172,8 @@ Compiling ccsdt_lambda1_14_7.F... Compiling ccsdt_lambda1_14_7_1.F... Compiling OFFSET_ccsdt_lambda1_14_7_1.F... -Compiling ccsdt_lambda1_14_8_1.F... Compiling ccsdt_lambda1_14_8.F... +Compiling ccsdt_lambda1_14_8_1.F... Compiling OFFSET_ccsdt_lambda1_14_8_1.F... Compiling ccsdt_lambda1_14_8_1_1.F... Compiling OFFSET_ccsdt_lambda1_14_8_1_1.F... @@ -46329,10 +46365,10 @@ Compiling ccsdt_lambda2_12_7_1.F... Compiling OFFSET_ccsdt_lambda2_12_7_1.F... Compiling ccsdt_lambda2_13.F... -Compiling ccsdt_lambda2_13_1.F... Compiling OFFSET_ccsdt_lambda2_13_1.F... -Compiling ccsdt_lambda2_13_2.F... +Compiling ccsdt_lambda2_13_1.F... Compiling ccsdt_lambda2_13_3.F... +Compiling ccsdt_lambda2_13_2.F... Compiling ccsdt_lambda2_14.F... Compiling ccsdt_lambda2_14_1.F... Compiling OFFSET_ccsdt_lambda2_14_1.F... @@ -46369,8 +46405,8 @@ Compiling ccsdt_lambda2_21_1.F... Compiling OFFSET_ccsdt_lambda2_21_1.F... Compiling ccsdt_lambda2_22.F... -Compiling ccsdt_lambda2_22_1.F... Compiling OFFSET_ccsdt_lambda2_22_1.F... +Compiling ccsdt_lambda2_22_1.F... Compiling ccsdt_lambda2_23.F... Compiling ccsdt_lambda2_23_1.F... Compiling OFFSET_ccsdt_lambda2_23_1.F... @@ -46385,8 +46421,8 @@ Compiling ccsdt_lambda2_24_1.F... Compiling OFFSET_ccsdt_lambda2_24_1.F... Compiling ccsdt_lambda2_24_1_1.F... -Compiling OFFSET_ccsdt_lambda2_24_1_1.F... Compiling ccsdt_lambda2_25.F... +Compiling OFFSET_ccsdt_lambda2_24_1_1.F... Compiling ccsdt_lambda2_25_1.F... Compiling OFFSET_ccsdt_lambda2_25_1.F... Compiling ccsdt_lambda2_25_1_1.F... @@ -46627,8 +46663,8 @@ Compiling alpha_2_3_8.F... Compiling alpha_2_3_9_1_1.F... Compiling alpha_2_3_9_1.F... -Compiling alpha_2_3_9_2.F... Compiling alpha_2_3_9_2_1.F... +Compiling alpha_2_3_9_2.F... Compiling alpha_2_3_9.F... Compiling alpha_2_3.F... Compiling alpha_2_4_1_1.F... @@ -46974,17 +47010,6 @@ Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... 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... -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_subnxtask.F:85:72: 85 | end @@ -46995,6 +47020,16 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here +Compiling tce_mrcc_jacobi_t1.F... +Compiling tce_mrcc_jacobi_t2.F... +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... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -47003,6 +47038,7 @@ 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(8)). +Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... @@ -47047,6 +47083,20 @@ 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(8)/REAL(8)). +tce_mrcc_tile.F:671:72: + + 671 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mrcc_tile.F:45:23: + + 45 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' +Making all in ccsd +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -47077,20 +47127,6 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' -tce_mrcc_tile.F:671:72: - - 671 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_tile.F:45:23: - - 45 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... @@ -47566,8 +47602,8 @@ Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... Compiling dimqm_iterative.F... -Compiling qmr_complex.F... Compiling qmr_real.F... +Compiling qmr_complex.F... Compiling matvecReal.F... Compiling matvecComplex.F... Compiling dimqm_EqmE.F... @@ -47575,8 +47611,8 @@ Compiling pphilo.F... Compiling dimqm_fldpot.F... Compiling dimqm_EqmN.F... -Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... +Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... @@ -47599,6 +47635,8 @@ Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... +Compiling dimqm_rohf.F... +Compiling dimqm_util.F... dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -47607,22 +47645,30 @@ 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmr_seed_real.F:188:37: +qmr_complex.F:215:41: - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 ...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dimqm_printAtoms.F:39:59: + 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)). +matvecReal.F:59:62: - 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(8)/CHARACTER(*)). + 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(8)/REAL(8)). +Compiling dimqm_addop_uhf.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(8)/REAL(8)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -47631,14 +47677,6 @@ 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(8)/REAL(8)). -seeded_qmr_real_augment.F:130:62: - - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 -...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dimqm_main.F:191:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) @@ -47647,14 +47685,6 @@ 191 | if (.not. rtdb_put(rtdb, 'dimqm:edimqm', MT_DBL, 1, edimqm)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -seeded_qmr_real_augment.F:342:49: - - 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) - | 2 -...... - 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(8)/REAL(8)). dimqm_main.F:220:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) @@ -47673,14 +47703,101 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -qmr_complex.F:215:41: +dimqm_printAtoms.F:39:59: - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + 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(8)/CHARACTER(*)). +matvecComplex.F:63:62: + + 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 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(8)/REAL(8)). +dimqm_prep.F:238:33: + + 235 | $ mt_int, 1, iexp)) + | 2 +...... + 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dimqm_prep.F:68:63: + + 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) + | 1 +...... + 235 | $ mt_int, 1, iexp)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_prep.F:174:52: + + 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) + | 2 +...... + 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)). +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(8)). +qmr_seed_complex.F:202:36: + + 199 | $ mt_dcpl, 1, sinn)) + | 2 +...... + 202 | $ mt_dbl, 1, cosn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +qmr_seed_complex.F:263:41: + + 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) | 2 ...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + 263 | 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)). +seeded_qmr_real_augment.F:130:62: + + 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) + | 2 +...... + 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +seeded_qmr_real_augment.F:342:49: + + 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) + | 2 +...... + 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(8)/REAL(8)). +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(8)). +dimqm_broadcast.F:33:32: + + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 +...... + 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -47705,13 +47822,6 @@ 351 | $ mt_dbl, i3, muold(:,:,2))) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -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(8)/REAL(8)). dimqm_addop.F:581:33: 576 | $ g_dcv, 1, nbf, 1, nbf, @@ -47744,90 +47854,22 @@ 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) -matvecComplex.F:63:62: - - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 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(8)/REAL(8)). -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(8)). -qmr_seed_complex.F:202:36: - - 199 | $ mt_dcpl, 1, sinn)) - | 2 -...... - 202 | $ mt_dbl, 1, cosn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -qmr_seed_complex.F:263:41: - - 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 263 | 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)). -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(8)/REAL(8)). -dimqm_broadcast.F:33:32: +dimqm_util.F:73:57: - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 + 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 ...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 + 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(8)/LOGICAL(8)). -dimqm_prep.F:238:33: +seeded_qmr_real.F:121:38: - 235 | $ mt_int, 1, iexp)) - | 2 + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 ...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 + 121 | $ mt_dbl, 1, sinn)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dimqm_prep.F:68:63: - - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_prep.F:174:52: - - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 -...... - 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)). -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(8)). -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) seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -47851,14 +47893,6 @@ 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)). -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(8)). dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -47867,9 +47901,19 @@ 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) -Compiling dimqm_rohf.F... -Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.F... +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(8)). +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)) @@ -47942,14 +47986,6 @@ 999 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dimqm' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdimqm.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdimqm.a dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o @@ -48022,52 +48058,6 @@ 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -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(8)/INTEGER(8)). -gw_analytic_graph.F:141:32: - - 128 | call ga_brdcst(1038,converged,logs,0) - | 2 -...... - 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(8)). -gw_analytic_newton.F:104:28: - - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 104 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_analytic_newton.F:204:32: - - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 204 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -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(8)). gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -48108,6 +48098,44 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 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(8)/INTEGER(8)). +gw_analytic_newton.F:104:28: + + 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 + 104 | call ga_brdcst(1038,clusters, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_analytic_newton.F:204:32: + + 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 +...... + 204 | call ga_brdcst(1038,lvars,2*logs,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +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(8)). gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -48124,6 +48152,14 @@ 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_analytic_graph.F:141:32: + + 128 | call ga_brdcst(1038,converged,logs,0) + | 2 +...... + 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(8)). Compiling gw_ri_init.F... Compiling gw_invdiag.F... Compiling gw_tools.F... @@ -48269,8 +48305,8 @@ Compiling ylange.F... Compiling ytrevc.F... Compiling yhseqr.F... -Compiling ygehrd.F... Compiling yorghr.F... +Compiling ygehrd.F... Compiling ysterf.F... Compiling ylarnv.F... Compiling ylagtf.F... @@ -48278,14 +48314,14 @@ Compiling yasum.F... Compiling ypotri.F... Compiling ypotrf.F... -Compiling ysygv.F... Compiling ygeev.F... -Compiling ygeevx.F... Compiling ygels.F... Compiling ygelss.F... +Compiling ygeevx.F... Compiling ygtsv.F... -Compiling ypftrf.F... +Compiling ysygv.F... Compiling ypftri.F... +Compiling ypftrf.F... Compiling ytfsm.F... Compiling ygetrf.F... Compiling ygetri.F... @@ -48312,11 +48348,11 @@ Compiling ysyr2k.F... Compiling ytrmm.F... Compiling ytrtri.F... +Compiling ysyrk.F... Compiling jlacp2.F... Compiling jsyrk.F... -Compiling ysyrk.F... -Compiling jsytrf.F... Compiling jsysv.F... +Compiling jsytrf.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/64to32blas' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/64to32blas' GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' @@ -51949,7 +51985,7 @@ converting tce_mrcc_ao2e.F to 32-bit integers for BLAS/LAPACK converting tce_subnxtask.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 32-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.945174 +Could not open file: tce_mrcc_sublock.F.3126861 converting eaf_mrcc.F to 32-bit integers for BLAS/LAPACK converting tce_t3ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 32-bit integers for BLAS/LAPACK @@ -52126,24 +52162,24 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F +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 +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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo The following subdirectories are built: >> 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 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 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 corresponding to these libraries: >> 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 -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 +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 echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG @@ -52165,20 +52201,15 @@ 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_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 "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo The following subdirectories are built: >> NWCHEM_CONFIG 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 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 echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG @@ -52186,6 +52217,11 @@ echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo 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 >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h +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 "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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +echo "CONFIG_LIBS = " >> nwchem_config.h make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/config' make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' @@ -53730,8 +53766,8 @@ Compiling geom_checksum.F... Compiling geom_print_ecce.F... Compiling geom_freeze.F... -Compiling geom_getsym.F... Compiling geom_fragment.F... +Compiling geom_getsym.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/geom' geom_freeze.F:54:49: @@ -53773,6 +53809,7 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling geom_hnd.F... geom.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -53797,7 +53834,6 @@ 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(8)/LOGICAL(8)). -Compiling geom_hnd.F... geom_hnd.F:4628:12: 4627 | 120 DO 260 NR=1,N2 @@ -53928,11 +53964,14 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' Compiling rtdb_f2c.c... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' Compiling rtdb.c... Compiling rtdb_seq.c... Compiling context.c... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' Compiling context_f2c.c... +context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] + 135 | static void context_print() + | ^~~~~~~~~~~~~ rtdb_seq.c: In function 'ma_print': rtdb_seq.c:137:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 137 | nprint += fprintf(file, "%d ", ((Integer *) p)[i]); @@ -53940,9 +53979,6 @@ | | | | int Integer {aka long int} | %ld -context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] - 135 | static void context_print() - | ^~~~~~~~~~~~~ rtdb.c: In function 'rtdb_broadcast': rtdb.c:91:11: warning: unused variable 'type' [-Wunused-variable] 91 | Integer type = msg_type; @@ -53963,8 +53999,8 @@ rtdb.h:166:42: note: previously declared as an array 'char[36]' 166 | extern int rtdb_seq_getfname(const int, char [36]); | ^~~~~~~~~ -Compiling hdbm.c... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb' +Compiling hdbm.c... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.lock @@ -54001,16 +54037,8 @@ Compiling task_bsse.F... Compiling task_jefftce.F... Compiling task_ncc.F... -Compiling task_gwmol.F... Compiling task_rfcf.F... -task_dntmc.F:77:61: - - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 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(8)). +Compiling task_gwmol.F... task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54019,38 +54047,6 @@ 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(8)). -task_dynamics.F:94:61: - - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 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(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(8)). -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(8)/LOGICAL(8)). -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(8)). task_et.F:46:57: 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) @@ -54059,6 +54055,14 @@ 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(8)/REAL(8)). +task_dynamics.F:94:61: + + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 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(8)). task_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54083,6 +54087,30 @@ 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(8)/LOGICAL(8)). +task_dntmc.F:77:61: + + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 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(8)). +task_gradient.F:560:50: + + 320 | $ numerical)) numerical = .false. + | 2 +...... + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_gradient.F:66:57: + + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54123,30 +54151,30 @@ 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_gradient.F:560:50: +task_rfcf.F:117:61: - 320 | $ numerical)) numerical = .false. - | 2 + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 + 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(8)). -task_gradient.F:66:57: +task_gwmol.F:82:53: - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 ...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task.F:180:50: + 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(8)/LOGICAL(8)). +task_gwmol.F:131:58: - 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 + 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 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(8)/INTEGER(8)). + 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(8)). task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -54163,6 +54191,14 @@ 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(8)). +task.F:180:50: + + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 +...... + 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(8)/INTEGER(8)). task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -54319,8 +54355,8 @@ Compiling input_echo.F... Compiling util_transpose.F... Compiling ga_iter_diag.F... -Compiling nga_idamax.F... Compiling ga_maxelt.F... +Compiling nga_idamax.F... Compiling ga_pcg_min.F... Compiling line_search.F... Compiling ga_orth_vec.F... @@ -54332,8 +54368,8 @@ Compiling ga_get_diag.F... Compiling fortchar.c... Compiling seq_output.F... -Compiling ga_mat2col.F... Compiling util_ch_brd.F... +Compiling ga_mat2col.F... Compiling two_ind_trn.F... Compiling util_pname.F... Compiling sread.F... @@ -54349,12 +54385,16 @@ Compiling utilc_nwchem_srcdir.c... Compiling mk_fit_xf.F... Compiling int_2c_ga.F... -Compiling ma_solve.F... Compiling ga_local_mdot.F... -Compiling util_cpusec.F... -Compiling util_wallsec.F... -Compiling scatter.f... -Compiling gather.f... +Compiling ma_solve.F... +ga_ran_fill.F:40:53: + + 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) + | 2 +...... + 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)). swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -54371,15 +54411,6 @@ 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 ga_trace_dg.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 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)). fortchar.c: In function 'fcrcv_': fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); @@ -54387,23 +54418,28 @@ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ +Compiling util_cpusec.F... +Compiling util_wallsec.F... +Compiling gather.f... +Compiling scatter.f... Compiling lcopy.f... +Compiling ga_trace_dg.F... Compiling util_legal.F... Compiling util_file_name.F... Compiling util_io_unit.F... Compiling util_speak.c... Compiling util_rtdb_speak.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(8)/LOGICAL(8)). Compiling util_file_copy.c... Compiling util_file_unlink.c... Compiling util_system.c... +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 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 util_sleep.c... Compiling util_rtdb_state.F... Compiling ecce_print.c... @@ -54417,6 +54453,9 @@ Compiling util_md_sockets.c... Compiling dgewr.F... Compiling atoi.F... +Compiling indint.F... +Compiling util_wall_remain.c... +Compiling ga_normf.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; @@ -54424,17 +54463,14 @@ 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 indint.F... -ga_local_mdot.F:148:36: +util_sgroup.F:168:54: - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 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 util_wall_remain.c... -Compiling ga_normf.F... + 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(8)/LOGICAL(8)). Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... Compiling bgj.F... @@ -54458,44 +54494,6 @@ Compiling util_ndim_test.F... Compiling util_perf_test.F... Compiling util_test_lu.F... -Compiling util_test_eig.F... -Compiling util_dra_test.F... -Compiling util_eaf_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... -util_md.F:118:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:184:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 184 | 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) -util_md.F:257:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:323:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 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) movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -54504,9 +54502,14 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_xyz.F... -Compiling util_ma.F... -Compiling util_mpinap.c... +corr_mk_ref.F:384:14: + + 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 384 | $ NFrzVir) ) Then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -54515,12 +54518,6 @@ 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(8)/LOGICAL(8)). -Compiling ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... -Compiling util_nwsort.F... -Compiling util_mygabcast.c... -Compiling util_getppn.c... -Compiling util_units.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -54529,19 +54526,14 @@ 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(8)). -Compiling util_align.F... -./util_scalapack_info.bash -Compiling util_intrsc2008.F... -Compiling util_fadvise.c... -Compiling ga_conjg.F... -corr_mk_ref.F:384:14: - - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util_test_eig.F... +Compiling util_dra_test.F... +Compiling util_eaf_test.F... +Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... +Compiling util_xyz.F... +Compiling util_ma.F... bgj.F:399:60: 69 | & 1, itype)) then @@ -54550,106 +54542,10 @@ 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(8)/INTEGER(8)). -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... -Compiling util_blasthreads.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(8)). -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) -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(8)/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(8)/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(8)/REAL(8)). -util_eaf_test.F:371:30: - - 190 | $ DMAP(iter), - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:371:38: - - 191 | $ buf(1), buf_sz)) - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_eaf_test.F:387:29: - - 219 | $ DMAP(iter), - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:387:37: - - 220 | $ buf2(1), buf_sz)) - | 2 -...... - 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(8)). -Compiling util_gpu_affinity.F... -Compiling util_scalapack.F... -Compiling util_norm2.F... -Compiling util_dpofa.F... +Compiling util_mpinap.c... +Compiling ga_lkain_2cpl3_ext.F... +Compiling util_dgeev.F... +Compiling util_nwsort.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -54714,100 +54610,117 @@ 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)). -Compiling util_dgedi.F... -Compiling linux_cpu.c... -Compiling linux_shift.F... -Compiling linux_random.c... -ga_lkain_2cpl3.F:1025:14: - - 1025 | if (debug1) then - | ^ -Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] -ga_lkain_2cpl3.F:602:20: +Compiling util_mygabcast.c... +Compiling util_getppn.c... +Compiling util_units.F... +Compiling util_align.F... +util_md.F:118:37: - 602 | logical debug1 - | ^ -note: 'debug1' was declared here -Compiling erfc.c... -Compiling linux_printaff.c... -Compiling linux_setfpucw.c... -Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' -Compiling util_version.F... -util_ga_test.F:1198:35: + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +util_md.F:184:37: - 1198 | call ga_get(g_a, 1, n, 1, n, b, n) - | 1 + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 ...... - 1560 | call ga_get(g_a, 1, n, 1, n, b, n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:1232:52: + 184 | 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) +util_md.F:257:37: - 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 1 + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 ...... - 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:891:52: + 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +util_md.F:323:37: - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 ...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:891:68: + 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) +./util_scalapack_info.bash +Compiling util_intrsc2008.F... +Compiling util_fadvise.c... +Compiling ga_conjg.F... +Compiling nwmolden.F... +Compiling ao_1prdm_read.F... +util_eaf_test.F:371:30: - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 + 190 | $ DMAP(iter), + | 2 ...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:975:25: + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:371:38: - 975 | call ga_scale(g_a, factor) - | 1 + 191 | $ buf(1), buf_sz)) + | 2 ...... - 1818 | call ga_scale(g_a, 0.123) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1012:29: + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +util_eaf_test.F:387:29: - 1012 | call ga_gather(g_a, v, iv, jv, m) + 219 | $ DMAP(iter), + | 2 +...... + 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:387:37: + + 220 | $ buf2(1), buf_sz)) + | 2 ...... - 1870 | call ga_gather(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1044:30: + 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(8)). +Compiling ao_1prdm_write.F... +Compiling util_strips.F... +Compiling util_poltensor.F... +Compiling util_mygop.F... +Compiling util_isnan.c... +Compiling util_blasthreads.F... +Compiling util_gpu_affinity.F... +Compiling util_scalapack.F... +Compiling util_norm2.F... +Compiling util_dpofa.F... +Compiling util_dgedi.F... +Compiling linux_cpu.c... +util_dra_test.F:101:38: - 1044 | call ga_scatter(g_a, v, iv, jv, m) - | 1 + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 ...... - 1903 | call ga_scatter(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:18: + 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(8)/REAL(8)). +util_dra_test.F:162:18: - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + 162 | call ga_add(1, g_a, -1, g_b, g_b) | 1 ...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) + 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) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:38: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:26: - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 ...... - 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_scalapack_info.F... + 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(8)/REAL(8)). +Compiling linux_shift.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -54888,6 +54801,129 @@ 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(8)/REAL(8)). +util_ga_test.F:1198:35: + + 1198 | call ga_get(g_a, 1, n, 1, n, b, n) + | 1 +...... + 1560 | call ga_get(g_a, 1, n, 1, n, b, n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +util_ga_test.F:1232:52: + + 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) + | 1 +...... + 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +util_ga_test.F:891:52: + + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 1 +...... + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:891:68: + + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 1 +...... + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:975:25: + + 975 | call ga_scale(g_a, factor) + | 1 +...... + 1818 | call ga_scale(g_a, 0.123) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1012:29: + + 1012 | call ga_gather(g_a, v, iv, jv, m) + | 1 +...... + 1870 | call ga_gather(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1044:30: + + 1044 | call ga_scatter(g_a, v, iv, jv, m) + | 1 +...... + 1903 | call ga_scatter(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1078:18: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 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)). +util_ga_test.F:1078:38: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 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 linux_random.c... +Compiling erfc.c... +Compiling linux_printaff.c... +Compiling linux_setfpucw.c... +Making all in md5 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +Compiling util_version.F... +Compiling util_scalapack_info.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(8)). +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) +ga_lkain_2cpl3.F:1025:14: + + 1025 | if (debug1) then + | ^ +Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] +ga_lkain_2cpl3.F:602:20: + + 602 | logical debug1 + | ^ +note: 'debug1' was declared here ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -54972,6 +55008,8 @@ Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... Compiling ga_orthog.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.f... @@ -54982,18 +55020,14 @@ Compiling util_gnxtval.c... Compiling nxtask.F... Compiling util_mirror.F... -Compiling ga_copy_dz.F... Compiling dgami.f... +Compiling ga_copy_dz.F... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... Compiling icopy.f... Compiling dsum.f... -Compiling dgefa.f... -Compiling zsum.f... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o md5.o util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -55002,6 +55036,8 @@ 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 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; @@ -55027,10 +55063,6 @@ | ^ note: 'rnorm_prev' was declared here nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -55079,6 +55111,10 @@ 42 | double precision b,c,f,g,h,p,r,s,t,util_epslon,util_pythag | ^ note: 'c' was declared here +echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' util_rsg.f:325:72: 325 | 60 b(j,i) = x / y @@ -55112,13 +55148,13 @@ Compiling pstein5.c... Compiling peigs_dlasq1.c... Compiling b_ortho.c... -Compiling choleski9.c... Compiling chol_bcst.c... +Compiling choleski9.c... Compiling ci_entry.c... Compiling conjug22.c... Compiling de_sym.c... -Compiling exit2.c... Compiling exit.c... +Compiling exit2.c... Compiling forLL.c... Compiling forLU.c... Compiling gmax.c... @@ -55138,24 +55174,17 @@ Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... -ci_entry.c: In function 'ci_entry': -ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:145:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 145 | printf("PeIGS: ci_entry_ :node %d : i < j \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -chol_bcst.c: In function 'chol_pipe_bcast': -ci_entry.c: In function 'ci_entry_': -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ +Compiling ortho.c... +Compiling pdspev_c.c... +Compiling pdspevx.c... +Compiling pdspgv_c.c... +Compiling pdspgvx.c... +Compiling pdsptri.c... +Compiling peigs_cmod.f... +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; + | ^~~~~~ b_ortho.c: In function 'b_ortho': b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", @@ -55187,67 +55216,49 @@ | ~~ | | | Integer {aka long int} -ci_entry.c:231:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 231 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -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; + | ^~~~~ +clustrxx4.c: In function 'clustrinv4_': +clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 84 | DoublePrecision eps; + | ^~~ +clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~ +clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ +exit2.c: In function 'l_exit_': +exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit2.c:61:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld mapdif1.c: In function 'mapdif1_': -ci_entry.c:254:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 254 | printf( "PeIGS: ci_entry_ :node %d : i < j \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 79 | Integer me; | ^~ -ci_entry.c: In function 'ci_size_': -ci_entry.c:321:20: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:321:56: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld +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; + | ^~~~~~ +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ pscale.c: In function 'pscale_': -pstein5.c: In function 'pstein5': -pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -ci_entry.c:321:68: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; | ^~~~~~~ @@ -55257,134 +55268,9 @@ pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~ -ci_entry.c:335:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 335 | printf(" Peigs: ci_size_ node %d : Mapping problem\n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~~~~ -ci_entry.c: In function 'fil_mapvec_': -pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -ci_entry.c:396:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 396 | printf(" Peigs: fil_mapvec_ node %d : first argument is NULL \n", mxmynd_()); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:397:19: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 397 | printf("me = %d fil_mapvec_ \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:402:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:402:60: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -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; - | ^~~~ -ci_entry.c:403:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 403 | printf("fil_mapvec_ %d \n", i); - | ~^ ~ - | | | - | int Integer {aka long int} - | %ld -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ -pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~ - | | - | Integer {aka long int} -ci_entry.c:408:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 408 | printf(" Peigs: fil_mapvec_ node %d : 2nd argument is NULL i\n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~ - | | - | Integer {aka long int} -ci_entry.c:409:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 409 | printf("fil_mapvec_ %d \n", i); - | ~^ ~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:413:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem second argument is invalid \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~~~ - | | - | Integer {aka long int} -ci_entry.c:414:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 414 | printf("fil_mapvec_ %d \n", i); - | ~^ ~ - | | | - | int Integer {aka long int} - | %ld -memreq_f.c: In function 'fmemreq_': -ci_entry.c:418:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 418 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem\n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld peigs_dlasq1.c: In function 'peigs_dlasq1': peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 33 | printf(" error in ylasq1 info = %d \n", *info ); @@ -55392,141 +55278,71 @@ | | | | int Integer {aka long int} | %ld -memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -mgscs.c: In function 'mgscs': -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:420:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 420 | printf("fil_mapvec_ %d \n", i); - | ~^ ~ - | | | - | int Integer {aka long int} - | %ld -exit2.c: In function 'l_exit_': -exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit2.c:61:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 34 | sprintf( filename, "pdspevx.%d", me); | ~^ ~~ | | | | int Integer {aka long int} | %ld -ci_entry.c:427:42: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 427 | printf(" Peigs: fil_mapvec_ node %d : 3rd argument error. \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ -ci_entry.c:428:28: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 428 | printf("fil_mapvec_ %d \n", i); - | ~^ ~ - | | | - | int Integer {aka long int} - | %ld peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -ci_entry.c:432:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 432 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem\n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -clustrxx4.c: In function 'clustrinv4_': -clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 84 | DoublePrecision eps; - | ^~~ -clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~ -clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~~~ peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 12 | Integer i, j, iii, me, nproc; | ^~~~~ -ci_entry.c:433:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 433 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld +mgscs.c: In function 'mgscs': +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq_f.c: In function 'fmemreq_': +memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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); + | ^~~~~~~~~~~~ +memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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; + | ^~~~ +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: In function 'clustrinv5_': +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; + | ^~~~ clustrfix.c: In function 'clustrfix_': -ci_entry.c:435:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 435 | printf("fil_mapvec_ %d \n", i); - | ~^ ~ - | | | - | int Integer {aka long int} - | %ld clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); | ~^ ~~~~~~~~~~~~~~~~ | | | | int Integer {aka long int} | %ld -ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((long unsigned int)k * 8)' must not be NULL [-Waddress] - 444 | if ( mapvec + k == NULL ) { - | ^~ -ci_entry.c:446:44: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 446 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); | ~^ ~~~~~~~~~~~~~~~~~~ | | | | int Integer {aka long int} | %ld -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:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~ -ci_entry.c:447:30: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 447 | printf("fil_mapvec_ %d \n", i); - | ~^ ~ - | | | - | int Integer {aka long int} - | %ld clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); | ~^ ~~~~~~~~~~~~~~~~~~ @@ -55551,13 +55367,56 @@ clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] 127 | Integer jblk, nblk; | ^~~~ +ortho.c: In function 'ortho': +ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +ortho.c:162:54: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +ortho.c:162:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +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; + | ^~~~~ +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) + | ^~~~~~~~~~~~ exit.c: In function 'g_exit2_': +inverse.c: In function 'inverseL': exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); | ~^ ~~ | | | | int Integer {aka long int} | %ld +inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 225 | Integer length; + | ^~~~~~ exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); | ~^ ~~ @@ -55583,121 +55442,39 @@ | | | | int Integer {aka long int} | %ld -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) - | ^~~~~~~~~~~~ -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; - | ^~~~ -conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 94 | Integer i, me, nvecsA, nvecsB, linfo, id; - | ^~~~~ -Compiling ortho.c... -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; - | ^~~~~ -inverse.c: In function 'inverseL': -inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 225 | Integer length; - | ^~~~~~ -Compiling pdspev_c.c... -Compiling pdspevx.c... -Compiling pdspgv_c.c... -Compiling pdspgvx.c... -memreq.c: In function 'memreq_': -memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -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; - | ^~~~~~ -memreq.c:105:32: warning: variable 'ptr_mxm25' set but not used [-Wunused-but-set-variable] - 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; - | ^~~~~~~~~ -memreq.c:105:21: warning: variable 'ptr_tred2' set but not used [-Wunused-but-set-variable] - 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; - | ^~~~~~~~~ -memreq.c:104:30: warning: variable 'ptr_clustrinv' set but not used [-Wunused-but-set-variable] - 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, - | ^~~~~~~~~~~~~ -memreq.c:104:21: warning: variable 'ptr_mgs' set but not used [-Wunused-but-set-variable] - 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, - | ^~~~~~~ -memreq.c:103:58: warning: variable 'ptr_inv_it' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~ -memreq.c:103:45: warning: variable 'ptr_clustrf' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~~ -memreq.c:103:33: warning: variable 'ptr_pstebz' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~ -memreq.c:103:21: warning: variable 'ptr_dstebz' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~ -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, - | ^~~~~~~~~ -ortho.c: In function 'ortho': -ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -ortho.c:162:54: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -ortho.c:162:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -pdspevx.c: In function 'pdspevx': -pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 353 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", +pdspev_c.c: In function 'pdspev': +pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); + | ~^ ~~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ | | | int | %ld - 414 | msg, me, -linfo ); + 316 | msg, me, -linfo); | ~~ | | | Integer {aka long int} +pdspev_c.c:315:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 316 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} pdspgv_c.c: In function 'pdspgv': pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -55709,16 +55486,6 @@ | ~~ | | | Integer {aka long int} -pdspevx.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} pdspgv_c.c:319:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -55729,16 +55496,26 @@ | ~~~~~~ | | | Integer {aka long int} -pdspevx.c:455:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", +pdspev_c.c:341:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ | | | int | %ld - 456 | msg, me, -linfo); + 342 | msg, me, -linfo); | ~~ | | | Integer {aka long int} +pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 342 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -55759,16 +55536,18 @@ | ~~~~~~ | | | Integer {aka long int} -pdspevx.c:455:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 456 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} +pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 382 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -55795,169 +55574,83 @@ | | | | int Integer {aka long int} | %ld -pdspevx.c:482:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 483 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} +pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, + | ^~~~~ pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspevx.c:482:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 483 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} 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; | ^~~~~ -pdspevx.c:498:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 498 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:523:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 523 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} +pdsptri.c: In function 'pdsptri': +pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int | %ld -pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c: In function 'pdspev': -pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); - | ~^ ~~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + 351 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ | | | int | %ld - 316 | msg, me, -linfo); + 414 | msg, me, -linfo); | ~~ | | | Integer {aka long int} -pdspev_c.c:315:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", +pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ | | | int | %ld - 316 | msg, me, -linfo); + 414 | msg, me, -linfo); | ~~~~~~ | | | Integer {aka long int} -pdspev_c.c:341:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 342 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspevx.c:1068:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); +pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 342 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 382 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); +pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, - | ^~~~~ -pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] - 289 | Integer iscale; - | ^~~~~~ -pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~ -pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] - 278 | DoublePrecision fnormA; - | ^~~~~~ -pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~~ -pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~ -pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] - 267 | isize, nZ2, - | ^~~ -pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 266 | nproc, itmp, - | ^~~~~ pdspgvx.c: In function 'pdspgvx': pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -56067,129 +55760,483 @@ | | | | int Integer {aka long int} | %ld -Compiling pdsptri.c... -Compiling peigs_cmod.f... -Compiling pipe_fut.c... -Compiling pmmLSL.c... -Compiling pmmLUL.c... -Compiling pmmlsl2.c... -Compiling qsort.c... -Compiling resid.c... -Compiling pxerbla.c... -Compiling sfnorm.c... -Compiling residual.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... -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; - | ^~~~~~~ -pdsptri.c: In function 'pdsptri': -pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 90 | Integer me, isize, indx, nvecsA, nvecsB; - | ^~~~~~ -pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int +memreq.c: In function 'memreq_': +memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} | %ld - 351 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~~~~~ +memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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; + | ^~~~~~ +memreq.c:105:32: warning: variable 'ptr_mxm25' set but not used [-Wunused-but-set-variable] + 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; + | ^~~~~~~~~ +memreq.c:105:21: warning: variable 'ptr_tred2' set but not used [-Wunused-but-set-variable] + 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; + | ^~~~~~~~~ +memreq.c:104:30: warning: variable 'ptr_clustrinv' set but not used [-Wunused-but-set-variable] + 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, + | ^~~~~~~~~~~~~ +memreq.c:104:21: warning: variable 'ptr_mgs' set but not used [-Wunused-but-set-variable] + 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, + | ^~~~~~~ +memreq.c:103:58: warning: variable 'ptr_inv_it' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~ +memreq.c:103:45: warning: variable 'ptr_clustrf' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~~ +memreq.c:103:33: warning: variable 'ptr_pstebz' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~ +memreq.c:103:21: warning: variable 'ptr_dstebz' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~ +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, + | ^~~~~~~~~ +pstein5.c: In function 'pstein5': +pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~ + | | + | Integer {aka long int} +pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~ + | | + | Integer {aka long int} +pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~~~ | | | Integer {aka long int} -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; - | ^ -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; - | ^~~~~ -pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", +ci_entry.c: In function 'ci_entry': +ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:145:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 145 | printf("PeIGS: ci_entry_ :node %d : i < j \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c: In function 'ci_entry_': +pdspevx.c: In function 'pdspevx': +ci_entry.c:231:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 231 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 353 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:254:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 254 | printf( "PeIGS: ci_entry_ :node %d : i < j \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ | | | int | %ld - 414 | msg, me, -linfo); + 414 | msg, me, -linfo ); | ~~ | | | Integer {aka long int} -pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", +pdspevx.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ | | | int | %ld - 414 | msg, me, -linfo); + 414 | msg, me, -linfo ); | ~~~~~~ | | | Integer {aka long int} -Compiling util.c... -pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} +pdspevx.c:455:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 456 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspevx.c:455:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 456 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +ci_entry.c: In function 'ci_size_': +pdspevx.c:482:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 483 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspevx.c:482:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 483 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx.c:498:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 498 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:321:20: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:523:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 523 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} | %ld -pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); +ci_entry.c:321:56: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:321:68: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:335:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 335 | printf(" Peigs: ci_size_ node %d : Mapping problem\n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c: In function 'fil_mapvec_': +ci_entry.c:396:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 396 | printf(" Peigs: fil_mapvec_ node %d : first argument is NULL \n", mxmynd_()); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); +ci_entry.c:397:19: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 397 | printf("me = %d fil_mapvec_ \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:402:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:1068:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); +ci_entry.c:402:60: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:403:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 403 | printf("fil_mapvec_ %d \n", i); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld +pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] + 289 | Integer iscale; + | ^~~~~~ +ci_entry.c:408:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 408 | printf(" Peigs: fil_mapvec_ node %d : 2nd argument is NULL i\n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ +pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ +ci_entry.c:409:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 409 | printf("fil_mapvec_ %d \n", i); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ +pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~ +pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] + 278 | DoublePrecision fnormA; + | ^~~~~~ +pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] + 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, + | ^~~~~~~ +ci_entry.c:413:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem second argument is invalid \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] + 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, + | ^~~~~~ +pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] + 267 | isize, nZ2, + | ^~~ +pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 266 | nproc, itmp, + | ^~~~~ +ci_entry.c:414:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 414 | printf("fil_mapvec_ %d \n", i); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:418:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 418 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem\n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:420:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 420 | printf("fil_mapvec_ %d \n", i); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld +Compiling pipe_fut.c... +ci_entry.c:427:42: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 427 | printf(" Peigs: fil_mapvec_ node %d : 3rd argument error. \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:428:28: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 428 | printf("fil_mapvec_ %d \n", i); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:432:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 432 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem\n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:433:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 433 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:435:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 435 | printf("fil_mapvec_ %d \n", i); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((long unsigned int)k * 8)' must not be NULL [-Waddress] + 444 | if ( mapvec + k == NULL ) { + | ^~ +ci_entry.c:446:44: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 446 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:447:30: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 447 | printf("fil_mapvec_ %d \n", i); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld +Compiling pmmLSL.c... +Compiling pmmLUL.c... +Compiling pmmlsl2.c... +Compiling pxerbla.c... +Compiling qsort.c... +Compiling resid.c... +Compiling residual.c... +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... +Compiling tresid.c... +Compiling util.c... +Compiling xerbla.c... +Compiling mapchk.c... +Compiling pdiff.c... +Compiling pgexit.c... +Compiling reducemap.c... +Compiling pstebz10.c... +Compiling pstebz11.c... +Compiling inv_it4.c... +Compiling inv_it5.c... +Compiling inv_it3.c... +Compiling peigs_tldlfact.c... +Compiling clustrf5.c... +Compiling r_ritz.c... +Compiling gdot.F... +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; + | ^~~~~ +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; + | ^ 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, | ^~~~~~ -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; - | ^~~~~~ +mapchk.c: In function 'mapchk_': +mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] + 59 | for (indx = 0; indx < *n; indx++ ) + | ^~~ +mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' + 64 | iptr++; + | ^~~~ 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 xerbla.c... -Compiling mapchk.c... -pxerbla.c: In function 'pxerbla2_': -pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -Compiling pdiff.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; + | ^~~~~~ +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; + | ^~~~~~~ +pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 90 | Integer me, isize, indx, nvecsA, nvecsB; + | ^~~~~~ tred22.c: In function 'tred2': tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); @@ -56203,28 +56250,17 @@ | | | | int Integer {aka long int} | %ld -Compiling pgexit.c... -soluf.c: In function 'upperUF_': -soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] - 91 | DoublePrecision safeulp; - | ^~~~~~~ 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; | ^~~~ -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 reducemap.c... -mapchk.c: In function 'mapchk_': -mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] - 59 | for (indx = 0; indx < *n; indx++ ) - | ^~~ -mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' - 64 | iptr++; - | ^~~~ -Compiling pstebz10.c... +pgexit.c: In function 'pgexit': +pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld xerbla.c: In function 'xerbla': xerbla.c:45:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 45 | fprintf(stdout, " processor %d \n", mxmynd_()); @@ -56242,7 +56278,55 @@ | ~~~~~ | | | Integer {aka long int} -Compiling pstebz11.c... +soluf.c: In function 'upperUF_': +pxerbla.c: In function 'pxerbla2_': +treesort3.c: In function 'reduce_list3': +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ +treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] + 109 | Integer *junk, k, num_indx; + | ^~~~ +pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pstebz10.c: In function 'pstebz10_': +pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 244 | DoublePrecision eps, tmp; + | ^~~ +pstebz10.c:229:24: warning: variable 'safemn' set but not used [-Wunused-but-set-variable] + 229 | DoublePrecision ulp, safemn, onenrm; + | ^~~~~~ +pstebz10.c:229:19: warning: variable 'ulp' set but not used [-Wunused-but-set-variable] + 229 | DoublePrecision ulp, safemn, onenrm; + | ^~~ +pstebz10.c:226:11: warning: variable 'j' set but not used [-Wunused-but-set-variable] + 226 | Integer j, i, i1split, jsplit, blksz; + | ^ +pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 225 | nproc, msize, maxinfo, *i_work, *proclist; + | ^~~~~ +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; + | ^~~ +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; + | ^~~~~~ +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; + | ^~~~ pdiff.c: In function 'pdiff': pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); @@ -56270,10 +56354,10 @@ | ~~~~~~~~~ | | | Integer {aka long int} -Compiling inv_it4.c... -Compiling inv_it5.c... -Compiling inv_it3.c... -Compiling peigs_tldlfact.c... +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; + | ^~~~~ pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -56284,7 +56368,6 @@ pstebz11.c:228:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 228 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -Compiling clustrf5.c... pstebz11.c:227:30: warning: unused variable 'k' [-Wunused-variable] 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^ @@ -56297,53 +56380,18 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -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; - | ^~~~~~ -Compiling r_ritz.c... -pgexit.c: In function 'pgexit': -pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -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; - | ^~~ -pstebz10.c:229:24: warning: variable 'safemn' set but not used [-Wunused-but-set-variable] - 229 | DoublePrecision ulp, safemn, onenrm; - | ^~~~~~ -pstebz10.c:229:19: warning: variable 'ulp' set but not used [-Wunused-but-set-variable] - 229 | DoublePrecision ulp, safemn, onenrm; - | ^~~ -pstebz10.c:226:11: warning: variable 'j' set but not used [-Wunused-but-set-variable] - 226 | Integer j, i, i1split, jsplit, blksz; - | ^ -pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 225 | nproc, msize, maxinfo, *i_work, *proclist; +pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz10.c:223:5: note: 'nhigh' was declared here + 223 | nhigh, numeig, isize, linfo, | ^~~~~ -Compiling gdot.F... -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; - | ^~~~~ +pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz10.c:224:13: note: 'nlow' was declared here + 224 | iii, m, nlow, me, nn_procs, + | ^~~~ pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -56356,18 +56404,6 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ -pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz10.c:223:5: note: 'nhigh' was declared here - 223 | nhigh, numeig, isize, linfo, - | ^~~~~ -pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -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; | ~~~~^~~~~~~~~~ @@ -56458,8 +56494,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/comm' Compiling mxbrod.F... Compiling mxcombv1.F... -Compiling sum.F... Compiling mxsubs.F... +Compiling sum.F... Compiling maxx.F... Compiling peigs_dgop.F... mxbrod.F:84:20: @@ -56492,8 +56528,8 @@ Compiling onenorm_f.c... Compiling ortho_f.c... Compiling pdspev_f.c... -Compiling pdspevx_f.c... Compiling pdspgv_f.c... +Compiling pdspevx_f.c... Compiling pdspgvx_f.c... Compiling resid_f.c... Compiling residual_f.c... @@ -56512,6 +56548,17 @@ | ~~ | | | Integer {aka long int} +bortho_f.c: In function 'bortho_': +bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} ortho_f.c:115:56: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -56522,6 +56569,16 @@ | ~~ | | | Integer {aka long int} +bortho_f.c:120:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} ortho_f.c:115:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -56532,33 +56589,16 @@ | ~~ | | | Integer {aka long int} -pdspev_f.c: In function 'pdspev_': -pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 148 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 148 | msg, me, -linfo ); - | ~~~~~~ +bortho_f.c:120:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ | | | Integer {aka long int} -pdspev_f.c:159:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdspgv_f.c: In function 'pdspgv_': pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -56586,37 +56626,6 @@ | | | | int Integer {aka long int} | %ld -bortho_f.c: In function 'bortho_': -bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -bortho_f.c:120:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -bortho_f.c:120:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} pdspevx_f.c: In function 'pdspevx_': pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -56671,6 +56680,33 @@ | | | | int Integer {aka long int} | %ld +pdspev_f.c: In function 'pdspev_': +pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspev_f.c:159:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/ctof' rm -f libpeigs.a ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpeigs.a comm/*.o ctof/*.o src/c/*.o src/f77/*.o @@ -56821,9 +56857,9 @@ Compiling int_2e3c.F... Compiling int_acc.F... Compiling int_canon.F... +Compiling int_chk_init.F... Compiling int_chk_sh.F... Compiling int_func_c.F... -Compiling int_chk_init.F... Compiling int_init.F... Compiling int_l1e3ov.F... Compiling int_l1eall.F... @@ -56838,17 +56874,17 @@ note: this is the location of the previous definition Compiling int_l1epe.F... -Compiling int_l2e2c.F... -Compiling int_l2e3c.F... -Compiling int_lgen1e.F... -Compiling int_mem.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS Warning: "USE_TEXAS" redefined +Compiling int_l2e2c.F... :11:0: note: this is the location of the previous definition +Compiling int_l2e3c.F... +Compiling int_lgen1e.F... +Compiling int_mem.F... Compiling int_mpolel.F... Compiling int_mpole.F... Compiling int_nint.F... @@ -56867,19 +56903,6 @@ Compiling intbd_init4c.F... Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... -Compiling intbdd_2e4c.F... -Compiling intd_mpolel.F... -Compiling intdd_1eh1.F... -Compiling intdd_1eov.F... -Compiling intdd_2e4c.F... -Compiling intdd_2e2c.F... -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... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -56896,9 +56919,6 @@ 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) -Compiling intp_mpole.F... -Compiling intp_1e1cpe.F... -Compiling intp_2e3ct.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -56923,14 +56943,6 @@ 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) -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) int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -56939,20 +56951,6 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling intp_mpolel.F... -Compiling intp_txyz.F... -Compiling intpd_1e1cpe.F... -Compiling intpd_1eke.F... -Compiling intpd_1eov.F... -Compiling intpd_1epe.F... -intdd_init.F:228:51: - - 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 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(8)/LOGICAL(8)). intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -56961,6 +56959,36 @@ 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(8)/LOGICAL(8)). +exact_mem.F:71:54: + + 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) + | 2 +...... + 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(8)/LOGICAL(8)). +Compiling intbdd_2e4c.F... +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... +Compiling intp_1eov.F... +Compiling intp_1epe.F... +Compiling intp_2e2c.F... +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... +Compiling intpd_1epe.F... Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... Compiling intpd_2e3ct.F... @@ -56972,11 +57000,27 @@ Compiling int_vstat1e.F... Compiling intdd_1eecp1.F... Compiling int_1eelec.F... -Compiling int_giaoh11.F... Compiling int_giaoh01.F... +Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... Compiling int_giaotv10.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) +intdd_init.F:228:51: + + 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 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(8)/LOGICAL(8)). Compiling int_giaobq10.F... Compiling int_giao_2e.F... Compiling int_pso.F... @@ -56989,14 +57033,6 @@ Compiling int_giaos100.F... Compiling cosmo_screen.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/api' -exact_mem.F:71:54: - - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 -...... - 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(8)/LOGICAL(8)). Compiling int_hf1sp.F... Compiling int_l2e4c.F... Compiling intb_init4c.F... @@ -57025,8 +57061,8 @@ Compiling matchNxyz.F... Compiling hf1.F... Compiling hf1mke3.f... -Compiling hf1set3.F... Compiling hf1mkr.f... +Compiling hf1set3.F... Compiling hf2.F... Compiling hf2mkr.F... Compiling hf2oi.f... @@ -57292,81 +57328,603 @@ Compiling spec_calcint.F... Compiling spec_destiny.F... Compiling memoha.F... -Compiling time.f... Compiling precalc2.F... Compiling prepint.F... -Compiling missing.f... +Compiling lab_reorder.F... Compiling rt123.F... -Compiling texas_stubs.F... Compiling shells.F... +Compiling time.f... Compiling zeroint.F... -Compiling lab_reorder.F... -Compiling transfor.F... +Compiling missing.f... +Compiling texas_stubs.F... Compiling uniq_pairs.F... +Compiling transfor.F... Compiling gencon.f... Compiling derivat.F... Compiling convert.f... Compiling test_calc2.f... -Compiling screened_op.F... -Compiling trobsa.F... -big_service.F:805:72: +texas_stubs.F:7:0: - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: + 7 | #define USE_TEXAS +Warning: "USE_TEXAS" redefined +:11:0: - 805 | s=zero - | ^ -note: 'zero' was declared here -texas_hf.F:436:72: +note: this is the location of the previous definition +Compiling screened_op.F... +Compiling trobsa.F... +gencon.f:352:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) | 1 -Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:366:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:370:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:41:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:41:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:41:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idpres' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:45:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 45 | call zerosp(lnijkl,nbls,bl(ibuf),bl(idxnot),nbls2,ngcd) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:57:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 57 | * bl(ibut2),l01,l02,nfu(nqij)+1,nfu(nqkl)+1 ) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:70:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 70 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:86:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 86 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:101:72: + + 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:116:72: + + 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:132:72: + + 132 | * bl(ibut2 ),lij3,l02,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:146:72: + + 146 | * bl(ibut2 ),l01,lkl3,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:160:72: + + 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:174:72: + + 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:188:72: + + 188 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:202:72: + + 202 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:218:72: + + 218 | * bl(ibut2 ),lqmx,l3l,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:230:72: + + 230 | * bl(ibut2 ),lqmx,l3l,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:242:72: + + 242 | * bl(ibut2 ),l3l,lqmx,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:254:72: + + 254 | * bl(ibut2 ),l3l,lqmx,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:269:72: + + 269 | * bl(ibut2 ),lsss,lsss,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:73:72: + + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) + | 1 +Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:74:72: + + 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) + | 1 +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:40:72: + + 40 | * bl(ij_uniqe) , nij_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:42:72: + + 42 | * bl(kl_uniqe) , nkl_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +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(8) +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(8) +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(8) +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(8) +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(8) +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(8) +big_service.F:805:72: + + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here +spec_calcint.F:102:72: + + 102 | call doblock2(ibl,bl(ijblock),idoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:106:72: + + 106 | call doblock2(kbl,bl(klblock),jdoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: + + 111 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: + + 111 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: + + 114 | * isbdo,bl(isbl_split) ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: + + 114 | * isbdo,bl(isbl_split) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: + + 114 | * isbdo,bl(isbl_split) ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:126:72: + + 126 | call get_nparts(isupb,bl(isbl_part),nparts) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: + + 134 | * bl(isbl_copy) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: + + 134 | * bl(isbl_copy) ) + | 1 +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: + + 136 | * bl(isbl_copy),maxsize) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: + + 136 | * bl(isbl_copy),maxsize) + | 1 +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: + + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: + + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: + + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: + + 379 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: + + 379 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: + + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: + + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: + + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: + + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: + + 406 | * bl(isymm),nblspec) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: + + 406 | * bl(isymm),nblspec) + | 1 +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1404:72: + + 1404 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1404:72: + + 1404 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1455:72: + + 1455 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1455:72: + + 1455 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: + + 1459 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: + + 1459 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: + + 893 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: + + 893 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: + + 897 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: + + 897 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: + + 1793 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: + + 1793 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: + + 1815 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: + + 1815 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: @@ -57374,6 +57932,11 @@ 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +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(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) @@ -57384,36 +57947,76 @@ 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +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(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +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(8) 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(8) +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(8) texas_hf.F:485:72: 485 | * bl(iqorder),ngcont) | 1 Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) +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(8) texas_hf.F:485:72: 485 | * bl(iqorder),ngcont) | 1 Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) 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(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) 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(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -57499,6 +58102,11 @@ 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +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(8) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) @@ -57509,6 +58117,11 @@ 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +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(8) texas_hf.F:521:72: 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) @@ -57519,6 +58132,21 @@ 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(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) @@ -57529,21 +58157,41 @@ 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(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) 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(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) 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(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) 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(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:938:72: 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) @@ -57569,238 +58217,131 @@ 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(8) -texas_stubs.F:7:0: - - 7 | #define USE_TEXAS -Warning: "USE_TEXAS" redefined -:11:0: - -note: this is the location of the previous definition -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(8) -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(8) -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(8) -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(8) -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(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) -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(8) -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(8) -uniq_pairs.F:73:72: - - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) - | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:74:72: - - 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) - | 1 -Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:40:72: - - 40 | * bl(ij_uniqe) , nij_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:42:72: - - 42 | * bl(kl_uniqe) , nkl_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +precalc2.F:34:72: - 1632 | * bl(nklbd),bl(nkled)) + 34 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:42:72: - 1632 | * bl(nklbd),bl(nkled)) + 42 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:41:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:75:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 75 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:41:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:83:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 83 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:41:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:312:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 312 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'idpres' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:45:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:317:72: - 45 | call zerosp(lnijkl,nbls,bl(ibuf),bl(idxnot),nbls2,ngcd) + 317 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:57:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:336:72: - 57 | * bl(ibut2),l01,l02,nfu(nqij)+1,nfu(nqkl)+1 ) + 336 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:70:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:341:72: - 70 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + 341 | * nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:86:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:351:72: - 86 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:101:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:351:72: - 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:116:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:357:72: - 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:132:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:357:72: - 132 | * bl(ibut2 ),lij3,l02,ijbeg,klbeg) + 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:146:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +amshift.F:82:72: - 146 | * bl(ibut2 ),l01,lkl3,ijbeg,klbeg) + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:160:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: - 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 141 | * bl(indxx),lni*lnj,lnk*lnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:174:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: - 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 168 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:188:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: - 188 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 180 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:202:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1346:72: - 202 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 1346 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:218:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: - 218 | * bl(ibut2 ),lqmx,l3l,1 ,1) + 195 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:230:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: - 230 | * bl(ibut2 ),lqmx,l3l,1 ,1) + 219 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:242:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1370:72: - 242 | * bl(ibut2 ),l3l,lqmx,1 ,1) + 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:254:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: - 254 | * bl(ibut2 ),l3l,lqmx,1 ,1) + 251 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:269:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1390:72: - 269 | * bl(ibut2 ),lsss,lsss,1 ,1) + 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -gencon.f:352:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1390:72: - 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) + 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:366:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + 299 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:370:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: - 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -58106,511 +58647,6 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -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(8) -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(8) -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(8) -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(8) -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(8) -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(8) -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(8) -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(8) -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(8) -spec_calcint.F:102:72: - - 102 | call doblock2(ibl,bl(ijblock),idoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:106:72: - - 106 | call doblock2(kbl,bl(klblock),jdoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:126:72: - - 126 | call get_nparts(isupb,bl(isbl_part),nparts) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: - - 134 | * bl(isbl_copy) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: - - 134 | * bl(isbl_copy) ) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: - - 136 | * bl(isbl_copy),maxsize) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: - - 136 | * bl(isbl_copy),maxsize) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: - - 1404 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: - - 1404 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: - - 1455 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: - - 1455 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: - - 893 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: - - 893 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -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(8) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -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(8) -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(8) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -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(8) -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(8) -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(8) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: - - 1241 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: - - 1241 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:34:72: - - 34 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:42:72: - - 42 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:75:72: - - 75 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:83:72: - - 83 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:312:72: - - 312 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:317:72: - - 317 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:336:72: - - 336 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:341:72: - - 341 | * nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:351:72: - - 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:351:72: - - 351 | * 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(8) -precalc2.F:357:72: - - 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:357:72: - - 357 | * 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(8) -precalc2.F:1346:72: - - 1346 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1370:72: - - 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1390:72: - - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1390:72: - - 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(8) texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -58729,6 +58765,31 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +precalc2.F:488:24: + + 488 | est_ip=1.d0 + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:579:72: + + 579 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:517:24: + + 517 | est_jp=1.d0 + | ^ +note: 'est_jp' was declared here +precalc2.F:584:72: + + 584 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:562:25: + + 562 | factab=abs( est_is*est_js ) + | ^ +note: 'factab' was declared here spec_destiny.F:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -58769,31 +58830,6 @@ 1023 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -precalc2.F:488:24: - - 488 | est_ip=1.d0 - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:24: - - 517 | est_jp=1.d0 - | ^ -note: 'est_jp' was declared here -precalc2.F:584:72: - - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:25: - - 562 | factab=abs( est_is*est_js ) - | ^ -note: 'factab' was declared here trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) @@ -58915,14 +58951,6 @@ Compiling ecp_s2ccoef.f... Compiling ecp_s2cnorm.F... Compiling ecp_so_ang.F... -ecp_cart_xpd.F:117:32: - - 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) - | 2 -...... - 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_t1_Q0asy.F... Compiling ecp_t1_Q0int.F... Compiling ecp_t1_Q0pow.F... @@ -58933,6 +58961,21 @@ Compiling ecp_t2_ghq.F... Compiling ecp_t2_init0.f... Compiling ecp_t2_init1.f... +Compiling ecp_t2_init2.F... +Compiling ecp_t2_p0pow.F... +Compiling ecp_t2_p1pow.F... +Compiling ecp_up_k.f... +Compiling ecp_local0.F... +Compiling ecp_local1.F... +ecp_cart_xpd.F:117:32: + + 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) + | 2 +...... + 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_local2.F... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -58943,13 +58986,6 @@ 20 | double precision wa,wb,wc,zero,half | ^ note: 'wa' was declared here -Compiling ecp_t2_init2.F... -Compiling ecp_t2_p0pow.F... -Compiling ecp_up_k.f... -Compiling ecp_t2_p1pow.F... -Compiling ecp_local0.F... -Compiling ecp_local1.F... -Compiling ecp_local2.F... Compiling ecp_locint1.F... Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... @@ -58958,14 +58994,14 @@ Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... +Compiling ecp_t2_p3pow.F... Compiling ecp_t2_p4pow.F... Compiling ecp_ind_var.f... Compiling ecp_gradient.F... -Compiling ecp_t2_p3pow.F... Compiling ecp_grad_a.F... Compiling ecp_grad_b.F... -Compiling ecp_int2_k.F... Compiling ecp_hessian.F... +Compiling ecp_int2_k.F... Compiling ecp_local2_k.F... ecp_locint1.F:169:72: @@ -59021,15 +59057,16 @@ Compiling hnd_giaoh11.F... Compiling hnd_giaol10.F... Compiling hnd_giaos10.F... +Compiling hnd_giaotv10.F... Compiling hnd_giaobq10.F... Compiling hnd_giao_init.F... Compiling hnd_giao_1emem.F... -Compiling hnd_giaotv10.F... Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... Compiling hnd_giaspd.F... Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... +Compiling hnd_xyzgia.F... hnd_sxyz.F:18:52: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -59045,6 +59082,8 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_giahnd.F... +Compiling hnd_giaxyz.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -59069,6 +59108,7 @@ 81 | gnm(ig,1,n+1,2)=b00(ig,n)*gnm(ig,1,n,1)+d00(ig,1)*gnm(ig,1,n+1,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling hnd_jkwrys.F... hnd_giagnm.F:82:29: 79 | do 100 n=2,nmax-1 @@ -59141,10 +59181,6 @@ 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_xyzgia.F... -Compiling hnd_giahnd.F... -Compiling hnd_giaxyz.F... -Compiling hnd_jkwrys.F... Compiling hnd_spdgia.F... Compiling hnd_pso.F... Compiling hnd_ops.F... @@ -59152,13 +59188,13 @@ Compiling hnd_wleg.F... Compiling hnd_herxyz.F... Compiling hnd_init_1eelec.F... -Compiling hnd_init_dso.F... Compiling hnd_init_1emtpl.F... +Compiling hnd_init_dso.F... Compiling hnd_init_pso.F... Compiling hnd_init_ops.F... Compiling hnd_veloc.F... -Compiling hnd_angmom.F... Compiling hnd_dipxyz.F... +Compiling hnd_angmom.F... Compiling hnd_init_dip.F... Compiling hnd_giaos100.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/hondo' @@ -59195,14 +59231,6 @@ Compiling rel_LLSS.F... Compiling rel_SSLL.F... Compiling rel_SSSS.F... -rel_onel.F:9:19: - - 9 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space -rel_onel.F:14:19: - - 14 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space Compiling rel_init_con.F... Compiling dmd_input.F... Compiling zora_input.F... @@ -59213,11 +59241,11 @@ Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... -rel_oneld_cosmo.F:9:19: +rel_onel.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_oneld_cosmo.F:14:19: +rel_onel.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space @@ -59229,6 +59257,14 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +rel_oneld_cosmo.F:9:19: + + 9 | c:tex- \nonumber \\ +Warning: backslash and newline separated by space +rel_oneld_cosmo.F:14:19: + + 14 | c:tex- \nonumber \\ +Warning: backslash and newline separated by space rel_oneld_cosmo.F:115:17: 115 | logical doV ! compute potential (True/False) @@ -59303,8 +59339,8 @@ Compiling densid_z.F... Compiling oeigd.F... Compiling shalfd.F... -Compiling trafsd.F... Compiling creded.F... +Compiling trafsd.F... Compiling square.F... Compiling tramad.F... Compiling datoms.F... @@ -59353,8 +59389,8 @@ Compiling scf.F... Compiling scf_input.F... Compiling schwarz_init.F... -Compiling vectors_inp.F... Compiling int_1e_ga.F... +Compiling vectors_inp.F... Compiling schwarz_pr.F... Compiling ga_orth_mos.F... Compiling schwarz_tidy.F... @@ -59364,16 +59400,16 @@ Compiling ga_cont_blk.F... Compiling mull_pop.F... Compiling matrix_exp.F... -Compiling schwarz_max.F... Compiling scf_pstat.F... +Compiling schwarz_max.F... Compiling movecs_proj.F... Compiling movecs_rotate.F... Compiling movecs_molden.F... Compiling ao_fock_2e.F... Compiling movecs_lock.F... Compiling fock_2e.F... -Compiling fock_2e_a.F... Compiling fock_2e_et.F... +Compiling fock_2e_a.F... Compiling print_aoints.F... Compiling fock_2e_b.F... Compiling fock_upd_blk.F... @@ -59383,6 +59419,16 @@ Compiling rohf.F... Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... +Compiling rohf_canon.F... +Compiling rohf_k2cf.F... +scf_lindep.F:69:51: + + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 2 +...... + 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(8)). vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -59399,6 +59445,22 @@ 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(8)/INTEGER(8)). +scf.F:193:9: + + 191 | & cam_exch)) cam_exch=.false. + | 2 + 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, + 193 | & cam_omega)) cam_omega=0.d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +scf.F:307:56: + + 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) + | 2 +...... + 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(8)). scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -59415,17 +59477,6 @@ 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 rohf_canon.F... -Compiling rohf_k2cf.F... -scf_lindep.F:69:51: - - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 -...... - 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(8)). -Compiling rohf_precon.F... movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -59434,6 +59485,7 @@ 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_precon.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -59444,23 +59496,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf_shift.F... Compiling rohf_step.F... -Compiling rohf_rotate.F... -scf.F:193:9: - - 191 | & cam_exch)) cam_exch=.false. - | 2 - 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, - 193 | & cam_omega)) cam_omega=0.d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -scf.F:307:56: - - 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) - | 2 -...... - 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(8)). fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -59509,16 +59544,9 @@ 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_rotate.F... Compiling scf_get_info.F... Compiling rohf_hscale.F... -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... -Compiling rohf_fock.F... -Compiling rohf_fock2g.F... -Compiling scf_movecs.F... -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... -Compiling rohf_hessv2.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -59567,7 +59595,6 @@ 295 | call ga_copy(g_movecs, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_dens.F... scf_vec_guess.F:295:41: 144 | call ga_copy(g_tmp, g_movecs) @@ -59616,34 +59643,14 @@ 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 movecs_phase.F... -Compiling riscf_fock.F... -Compiling riscf_init.F... -Compiling riscf_list.F... -Compiling riscf_tidy.F... -Compiling riscf_trans.F... -Compiling do_riscf.F... -Compiling riscf_dovecs.F... -Compiling rohf_scat.F... -Compiling uhf.F... -Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... -mull_pop.F:162:44: +rohf.F:135:14: - 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) - | 2 + 135 | $ int_mb(k_irs), nmo) + | 1 ...... - 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(8)). -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(8)). + 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(8)/REAL(8)). rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -59692,18 +59699,6 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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(8)/REAL(8)). -Compiling uhf_hessv2.F... -Compiling print_integ_list.F... -Compiling print_1eints.F... -Compiling riscf_square.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -59712,9 +59707,69 @@ 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(8)/REAL(8)). +Compiling fock_2e_file.F... +Compiling rohf_hxx.F... +Compiling rohf_fock.F... +Compiling rohf_fock2g.F... +Compiling scf_movecs.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... +Compiling rohf_dens.F... +Compiling movecs_phase.F... +Compiling riscf_fock.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(8)). +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(8)). +Compiling riscf_init.F... +Compiling riscf_list.F... +Compiling riscf_tidy.F... +Compiling riscf_trans.F... +Compiling do_riscf.F... +Compiling riscf_dovecs.F... +Compiling rohf_scat.F... +Compiling uhf.F... +Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... +Compiling print_1eints.F... +Compiling print_integ_list.F... +Compiling riscf_square.F... Compiling riscf_io.F... 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... +Compiling movecs_frag.F... +Compiling localize.F... +Compiling int_dip_ga.F... +Compiling fock_xc.F... +Compiling fock_j_fit.F... +Compiling rohf_jkfac.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_jkfac.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -59747,28 +59802,11 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_diis.F... -Compiling rhf_fock.F... -riscf_trans.F:96:61: - - 64 | call ga_get (g_indx, i, i, j, j, indx, 1) - | 2 -...... - 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(8)). -Compiling multipole.F... -Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.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 rohf_hessv3.F... +Compiling fock_2e_cam.F... +Compiling ga_get2eri.F... +Compiling scf_frozemb.F... +Compiling print_integrals.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -59777,57 +59815,14 @@ 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(8)). -Compiling int_dip_ga.F... -Compiling fock_xc.F... -Compiling fock_j_fit.F... -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... -Compiling rohf_hessv3.F... -Compiling fock_2e_cam.F... -Compiling ga_get2eri.F... -rohf_scat.F:124:35: - - 109 | if (.not.int_normalize(rtdb,basis)) - | 2 -...... - 124 | if (.not. int_normalize(rtdb,all_bas_han)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:148:26: - - 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) - | 2 -...... - 148 | if (.not. bas_numbf(basis, nbf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -rohf_scat.F:235:33: - - 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) - | 2 -...... - 235 | if (.not. bas_ce2bfr(all_bas_han, iat, jlo, jhi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:264:25: - - 146 | call ga_orthog_mos(basis, g_vecs) - | 2 -...... - 264 | call ga_orthog_mos(all_bas_han, g_all) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:279:40: +riscf_trans.F:96:61: - 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') - | 2 + 64 | call ga_get (g_indx, i, i, j, j, indx, 1) + | 2 ...... - 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(8)/INTEGER(8)). -Compiling scf_frozemb.F... -Compiling print_integrals.F... -Compiling rohf_hessv2_ext.F... + 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(8)). rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -59932,6 +59927,7 @@ 551 | $ g_movec, ooff, oend, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_hessv2_ext.F... rohf_hessv2.F:552:17: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -59941,73 +59937,62 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf_hessv3_ext.F... -movecs_frag.F:84:63: +scf_get_info.F:363:58: - 56 | $ call errquit('movecs_fragment: no fragment info?',0, - | 2 + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 1 ...... - 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling uhf_hessv2_ext.F... -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.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) -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' -fock_2e_cam.F:118:49: + 550 | $ MT_LOG, 1, okeep)) okeep = .false. + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +rohf_scat.F:124:35: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 109 | if (.not.int_normalize(rtdb,basis)) + | 2 ...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:118:55: + 124 | if (.not. int_normalize(rtdb,all_bas_han)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +rohf_scat.F:148:26: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) + | 2 ...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:134:51: + 148 | if (.not. bas_numbf(basis, nbf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +rohf_scat.F:235:33: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) + | 2 ...... - 134 | 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) -fock_2e_cam.F:134:57: + 235 | if (.not. bas_ce2bfr(all_bas_han, iat, jlo, jhi)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +rohf_scat.F:264:25: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 146 | call ga_orthog_mos(basis, g_vecs) + | 2 ...... - 134 | 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) -fock_2e_cam.F:140:50: + 264 | call ga_orthog_mos(all_bas_han, g_all) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +rohf_scat.F:279:40: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') + | 2 ...... - 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) -fock_2e_cam.F:140:56: + 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(8)/INTEGER(8)). +Compiling uhf_hessv2_ext.F... +movecs_frag.F:84:63: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 56 | $ call errquit('movecs_fragment: no fragment info?',0, + | 2 ...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 + 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_xc.F:117:54: @@ -60059,14 +60044,65 @@ 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) -scf_get_info.F:363:58: +fock_j_fit.F:17:45: - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 + 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 uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' +fock_2e_cam.F:118:49: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 ...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:118:55: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:134:51: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | 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) +fock_2e_cam.F:134:57: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | 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) +fock_2e_cam.F:140:50: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 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) +fock_2e_cam.F:140:56: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 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) rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -60088,6 +60124,62 @@ 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) +vectors.F:1308:40: + + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 +...... + 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:1162:41: + + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 +...... + 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:195:43: + + 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors.F:77:41: + + 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +vectors.F:851:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:868:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: + + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 +...... + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -60141,16 +60233,6 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:88:11: - - 88 | & g_movecs, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:429:11: - - 429 | & g_movecs, ! in : MO coefficients - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -60229,62 +60311,16 @@ 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:1308:40: - - 1302 | ierr = eaf_read(unitno, offset, len1,lgth) - | 2 -...... - 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -vectors.F:1162:41: - - 1156 | ierr = eaf_write(unitno, offset, len1,lgth) - | 2 -...... - 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -vectors.F:195:43: - - 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vectors.F:77:41: - - 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:851:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 851 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:868:22: +rohf_hessv3_ext.F:88:11: - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 868 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:952:50: + 88 | & g_movecs, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +rohf_hessv3_ext.F:429:11: - 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then - | 2 -...... - 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). + 429 | & g_movecs, ! in : MO coefficients + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -60450,16 +60486,6 @@ Compiling newfmm.F... Compiling potential.F... Compiling sint.F... -sint.F:146:72: - - 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -sint.F:25:72: - - 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) solver.F:1030:15: 1029 | do j = 0,lmax @@ -60490,22 +60516,26 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -fastj.F:170:11: +vsint.F:999:72: - 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) - | 2 -...... - 170 | $ oversample)) oversample = 1.8d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -fastj.F:1994:36: + 999 | n4=n5 + | ^ +Warning: 'n5' is used uninitialized [-Wuninitialized] +vsint.F:999:11: - 650 | $ radial*double_factorial(n+l+1)/ - | 2 -...... - 1994 | $ 2d0*log(double_factorial(n))+ - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 999 | n4=n5 + | ^ +note: 'n5' was declared here +sint.F:146:72: + + 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) +sint.F:25:72: + + 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -60522,16 +60552,6 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -vsint.F:999:72: - - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here anlfit.F:615:72: 615 | D(1)=PTWO @@ -60542,6 +60562,22 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here +fastj.F:170:11: + + 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) + | 2 +...... + 170 | $ oversample)) oversample = 1.8d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +fastj.F:1994:36: + + 650 | $ radial*double_factorial(n+l+1)/ + | 2 +...... + 1994 | $ 2d0*log(double_factorial(n))+ + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). anlfit.F:615:72: 615 | D(1)=PTWO @@ -60562,7 +60598,6 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -60573,6 +60608,7 @@ 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^ note: 'start' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -60733,46 +60769,14 @@ Compiling mointdriver.F... Compiling moints_1e.F... Compiling moints_dbg.F... -Compiling moints_gsh1.F... Compiling moints_mem.F... +Compiling moints_gsh1.F... Compiling moints_mp2.F... Compiling moints_stats.F... -Compiling sifs0.F... Compiling moints_full.F... +Compiling sifs0.F... Compiling sifs1.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/moints' -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(8)/REAL(8)). -moints_mp2.F:167:54: - - 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 2 -...... - 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -direct_mp2.F:118:58: - - 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 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(8)). -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) moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -60805,6 +60809,38 @@ 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(8)/REAL(8)). +moints_mp2.F:167:54: + + 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + | 2 +...... + 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +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) +direct_mp2.F:118:58: + + 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 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(8)). moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -61240,6 +61276,14 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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(8)). dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -61253,14 +61297,6 @@ 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -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(8)). dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -61290,6 +61326,14 @@ 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(8)/LOGICAL(8)). +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(8)/REAL(8)). dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -61394,14 +61438,6 @@ 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_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(8)/REAL(8)). Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... @@ -61414,8 +61450,8 @@ Compiling diis_core.F... Compiling diis_driver.F... Compiling diis_hamwgt.F... -Compiling dft_fdist_init.F... Compiling cdft_util.F... +Compiling dft_fdist_init.F... dft_densm.F:103:59: 103 | status=rtdb_get(rtdb,'focc:occup_switch', mt_int,1,switch_focc) @@ -61478,14 +61514,6 @@ 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(8)). -dft_roks_energy.F:108:45: - - 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 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(8)/REAL(8)). dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -61494,30 +61522,6 @@ 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(8)/INTEGER(8)). -dft_cg_info.F:54:11: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 54 | $ nr_gswitch)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_cg_info.F:60:56: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_cg_info.F:72:55: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 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_uks_energy.F:331:49: 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then @@ -61526,6 +61530,14 @@ 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(8)). +dft_roks_energy.F:108:45: + + 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 +...... + 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(8)/REAL(8)). dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -61574,6 +61586,30 @@ 120 | & ssmear))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_cg_info.F:54:11: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 54 | $ nr_gswitch)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_cg_info.F:60:56: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_cg_info.F:72:55: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 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) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/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 @@ -61611,8 +61647,8 @@ 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 sym_op_cname_so.F... Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... Compiling xc_exso.F... @@ -61920,8 +61956,8 @@ Compiling xc_vwn_2.F... Compiling xc_vwn_3.F... Compiling xc_vwn_4.F... -Compiling xc_eval_fnl.F... Compiling xc_vwn_5.F... +Compiling xc_eval_fnl.F... Compiling xc_fd.F... Compiling xc_pbe96.F... Compiling xc_hcth.F... @@ -61935,6 +61971,13 @@ Compiling xc_gill96.F... Compiling xc_xmpw91.F... Compiling xc_xpkzb99.F... +Compiling xc_cpkzb99.F... +Compiling xc_cMpbe96.F... +Compiling xc_xtpss03.F... +Compiling xc_ctpss03.F... +Compiling xc_oep.F... +Compiling xc_sic_pert.F... +Compiling xc_sic.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -61943,8 +61986,6 @@ 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_cpkzb99.F... -Compiling xc_cMpbe96.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -61955,21 +61996,8 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_xtpss03.F... -Compiling xc_ctpss03.F... -Compiling xc_oep.F... -Compiling xc_sic_pert.F... -Compiling xc_sic.F... -Compiling localize_sic.F... Compiling xc_optx.F... -Compiling xc_optc.F... -Compiling xc_atomblock.F... -Compiling xc_replicated.F... -Compiling xc_ft97.F... -Compiling xc_lb94.F... -Compiling xc_cs00.F... -Compiling xc_op.F... -Compiling xc_kop.F... +Compiling localize_sic.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -62010,10 +62038,18 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_bc95.F... +Compiling xc_optc.F... +Compiling xc_atomblock.F... +Compiling xc_replicated.F... +Compiling xc_ft97.F... +Compiling xc_lb94.F... +Compiling xc_cs00.F... +Compiling xc_op.F... +Compiling xc_kop.F... Compiling xc_xm05.F... Compiling xc_cm05.F... Compiling xc_xpw6.F... +Compiling xc_bc95.F... Compiling xc_xvs98.F... Compiling xc_cvs98.F... Compiling xc_xm06.F... @@ -62023,6 +62059,49 @@ Compiling xc_ssbD_1.F... Compiling xc_s12x.F... Compiling xc_cams12x.F... +Compiling xc_camb88.F... +Compiling xc_att_xc.F... +Compiling xc_camxpbe96.F... +xc_pbe96.F:1424:72: + + 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + | ^ +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:26: + + 30 | double precision fac, facl + | ^ +note: 'fac' was declared here +xc_pbe96.F:934:13: + + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:31: + + 24 | integer ipol, nq, id_cpbe + | ^ +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: + + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:18: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: + + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:25: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'nlfac' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -62133,9 +62212,8 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here -Compiling xc_camb88.F... -Compiling xc_att_xc.F... -Compiling xc_camxpbe96.F... +Compiling xc_camxlsd.F... +Compiling xc_xwpbe.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -62176,49 +62254,11 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -Compiling xc_camxlsd.F... -Compiling xc_xwpbe.F... Compiling hse08fx.F... -xc_pbe96.F:1424:72: - - 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: - - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: - - 24 | integer ipol, nq, id_cpbe - | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here +Compiling xc_xsogga.F... +Compiling xc_xmvs15.F... +Compiling xc_xm11.F... +Compiling xc_xmn12.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -62259,15 +62299,11 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here -Compiling xc_xsogga.F... -Compiling xc_xmvs15.F... -Compiling xc_xm11.F... -Compiling xc_xmn12.F... Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... -Compiling steric_energy.F... Compiling xc_3rd_deriv.F... +Compiling steric_energy.F... Compiling xc_xpw86.F... xc_xsogga.F:278:72: @@ -62383,17 +62419,11 @@ Compiling xc_xdm.F... Compiling ts_eval_fnl.F... Compiling ts_tf.F... -Compiling ts_vw.F... -Compiling xc_xn12.F... -Compiling xc_xscan.F... -Compiling xc_cscan.F... -Compiling xc_xscanl.F... xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) | ^ Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_cscanl.F... xc_csogga.F:190:72: 190 | fa2 = CcA(2) *Ffrac**F2 @@ -62479,12 +62509,20 @@ 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'ccb[5]' was declared here +Compiling ts_vw.F... +Compiling xc_xn12.F... +Compiling xc_xscan.F... +Compiling xc_cscan.F... +Compiling xc_xscanl.F... +Compiling xc_cscanl.F... Compiling ts_pc.F... -Compiling xc_xncap.F... -Compiling xc_xr2scanl.F... Compiling xc_xr2scan.F... +Compiling xc_xr2scanl.F... +Compiling xc_xncap.F... Compiling xc_cr2scan.F... Compiling xc_cr2scanl.F... +Compiling xc_rhogen_adft.F... +Compiling xc_hcth_extra.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -62545,6 +62583,7 @@ 201 | CC11 = -1.71008D+01 | ^ note: 'cc11' was declared here +Compiling xc_tabcd_adft.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -62645,15 +62684,8 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here -Compiling xc_hcth_extra.F... -xc_xdm.F:29:56: - - 25 | & lxdm)) lxdm = 0 - | 2 -...... - 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(8)/INTEGER(8)). +Compiling xc_vdw_util.F... +Compiling xc_vdw_main.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -62794,7 +62826,6 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadg' was declared here -Compiling xc_rhogen_adft.F... xc_xscan.F:336:72: 336 | dFxdr = dFxda*dadr + dFxdp*dpdr @@ -62875,9 +62906,52 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here -Compiling xc_tabcd_adft.F... -Compiling xc_vdw_main.F... -Compiling xc_vdw_util.F... +xc_xdm.F:29:56: + + 25 | & lxdm)) lxdm = 0 + | 2 +...... + 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(8)/INTEGER(8)). +xc_cscanl.F:359:72: + + 359 | & dfcadt*(Ec0-Ec1)*dtdgb) + | ^ +Warning: 'dtdgb' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscanl.F:112:49: + + 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn + | ^ +note: 'dtdgb' was declared here +xc_cscanl.F:361:72: + + 361 | Lmat(n,2) = Lmat(n,2) + ntot*dfcadt*dtdlb*(Ec0-Ec1) + | ^ +Warning: 'dtdlb' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscanl.F:112:63: + + 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn + | ^ +note: 'dtdlb' was declared here +xc_cscanl.F:355:72: + + 355 | Amat(n,2) = Amat(n,2) + vcn + ntot*dfcadt*(Ec0-Ec1)*dtdnb + | ^ +Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscanl.F:112:35: + + 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn + | ^ +note: 'dtdnb' was declared here +xc_vdw_main.F:516:53: + + 479 | if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) + | 2 +...... + 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -62968,44 +63042,6 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^ note: 'd2fatnumdtda' was declared here -xc_cscanl.F:359:72: - - 359 | & dfcadt*(Ec0-Ec1)*dtdgb) - | ^ -Warning: 'dtdgb' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscanl.F:112:49: - - 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn - | ^ -note: 'dtdgb' was declared here -xc_cscanl.F:361:72: - - 361 | Lmat(n,2) = Lmat(n,2) + ntot*dfcadt*dtdlb*(Ec0-Ec1) - | ^ -Warning: 'dtdlb' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscanl.F:112:63: - - 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn - | ^ -note: 'dtdlb' was declared here -xc_cscanl.F:355:72: - - 355 | Amat(n,2) = Amat(n,2) + vcn + ntot*dfcadt*(Ec0-Ec1)*dtdnb - | ^ -Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscanl.F:112:35: - - 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn - | ^ -note: 'dtdnb' was declared here -xc_vdw_main.F:516:53: - - 479 | if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) - | 2 -...... - 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/xc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/xc' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -63043,8 +63079,8 @@ Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... Compiling dft_frozemb_fde.F... -Compiling sca_lab_mat.F... Compiling int_1e_fde.F... +Compiling sca_lab_mat.F... Compiling dft_utilmap.F... Compiling dft_genutils.F... Compiling dft_cholinv.F... @@ -63138,6 +63174,59 @@ Compiling grid_setspac_params.F... Compiling grid_acc_def.F... Compiling grid_memory.F... +Compiling grid_update_rtdb.F... +Compiling grid_tasks.F... +Compiling grid_gen_pts.F... +Compiling grid_setspac.F... +Compiling grid_neighb.F... +Compiling grid_cleanup.F... +Compiling grid_gaussq.F... +Compiling grid_finpts.F... +Compiling grid_init.F... +Compiling grid_loop.F... +Compiling grid_xcfit.F... +Compiling dftg_loop.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' +grid_update_rtdb.F:33:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_update_rtdb.F:36:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 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) +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(8)/INTEGER(8)). +grid_acc_def.F:336:57: + + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_acc_def.F:598:56: + + 420 | & job_grid_acc)) + | 2 +...... + 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -63146,7 +63235,6 @@ 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(8)). -Compiling grid_update_rtdb.F... grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -63155,7 +63243,6 @@ 235 | call ycopy(9,qrot,1,qin,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling grid_tasks.F... grid_invariant.F:107:22: 107 | call ycopy(9,qrot,1,c,1) @@ -63164,24 +63251,6 @@ 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) -Compiling grid_gen_pts.F... -Compiling grid_setspac.F... -grid_update_rtdb.F:33:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_update_rtdb.F:36:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 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) grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -63206,39 +63275,6 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_neighb.F... -grid_acc_def.F:336:57: - - 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_acc_def.F:598:56: - - 420 | & job_grid_acc)) - | 2 -...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling grid_cleanup.F... -Compiling grid_gaussq.F... -Compiling grid_finpts.F... -Compiling grid_init.F... -Compiling grid_loop.F... -Compiling dftg_loop.F... -Compiling grid_xcfit.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' -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(8)/INTEGER(8)). Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... @@ -63265,53 +63301,6 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -grid_sswold.F:91:72: - - 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 - | ^ -Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] -grid_sswold.F:36:26: - - 36 | double precision ass,distnc,distnn,wsum - | ^ -note: 'ass' was declared here -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) - | 2 -...... - 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_quadv0.F:779:60: - - 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:911:47: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -63376,6 +63365,53 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +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) + | 2 +...... + 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_quadv0.F:779:60: + + 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_quadv0.F:911:47: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_sswold.F:91:72: + + 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 + | ^ +Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] +grid_sswold.F:36:26: + + 36 | double precision ass,distnc,distnn,wsum + | ^ +note: 'ass' was declared here grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -63501,38 +63537,6 @@ 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dft_gradients.F:544:52: - - 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) - | 2 -...... - 544 | if (.not.rtdb_get(rtdb, 'dft:xdm', mt_int, 1, xdmdisp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dft_gradients.F:571:22: - - 550 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) - | 2 -...... - 571 | $ lforce, dbl_mb(k_force))) call errquit - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_gradients.F:616:34: - - 614 | call intdd_init(rtdb,2,nmo) - | 2 - 615 | else - 616 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients.F:657:33: - - 655 | call intd_init(rtdb,2,nmo) - | 2 - 656 | else - 657 | 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) dftg_gridv0b.F:332:22: 294 | & natoms, 1,1,1, @@ -63567,6 +63571,38 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) +dft_gradients.F:544:52: + + 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) + | 2 +...... + 544 | if (.not.rtdb_get(rtdb, 'dft:xdm', mt_int, 1, xdmdisp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dft_gradients.F:571:22: + + 550 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) + | 2 +...... + 571 | $ lforce, dbl_mb(k_force))) call errquit + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_gradients.F:616:34: + + 614 | call intdd_init(rtdb,2,nmo) + | 2 + 615 | else + 616 | call intdd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_gradients.F:657:33: + + 655 | call intd_init(rtdb,2,nmo) + | 2 + 656 | else + 657 | 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 dftg_cdfit.F... Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... @@ -63576,6 +63612,8 @@ Compiling dftg_wderiv.F... Compiling dftg_gridssw.F... Compiling dftg_gridsswold.F... +Compiling dftg_signf.F... +Compiling dftg_quadv0b_adft.F... dftg_grad2.F:35:45: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, @@ -63586,18 +63624,6 @@ 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) -Compiling dftg_signf.F... -Compiling dftg_quadv0b_adft.F... -j_nucder_gen.F:21:55: - - 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) -j_nucder_gen.F:38:49: - - 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -63613,6 +63639,16 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) +j_nucder_gen.F:21:55: + + 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) +j_nucder_gen.F:38:49: + + 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/dftgrad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -63655,14 +63691,6 @@ Compiling tddft_prod_v.F... Compiling tddft_basis.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' -tddft_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 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) tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -63679,6 +63707,38 @@ 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(8)/LOGICAL(8)). +tddft_basis.F:105:29: + + 61 | call int_init(rtdb, 1, cd_bas_han) + | 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) +tddft_restart.F:94:42: + + 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) + | 2 +...... + 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_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(8)/LOGICAL(8)). +tddft_lanczos_tda.F:148:60: + + 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 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(8)/LOGICAL(8)). tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -63687,38 +63747,30 @@ 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(8)). -tddft_analysis.F:241:46: +tddft_energy.F:163:54: - 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) - | 2 + 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 ...... - 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 1 + 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_analysis.F:1756:53: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1775:40: +tddft_energy.F:308:56: - 1439 | + 1,osc_str)) then - | 2 + 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) + | 2 ...... - 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1783:40: + 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(8)/INTEGER(8)). +tddft_iguess.F:172:64: - 1439 | + 1,osc_str)) then - | 2 + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 ...... - 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) + 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(8)). tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -63767,14 +63819,6 @@ 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) -tddft_energy.F:163:54: - - 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_init.F:248:52: 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) @@ -63791,14 +63835,6 @@ 380 | if (.not.rtdb_put(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_energy.F:308:56: - - 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) - | 2 -...... - 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(8)/INTEGER(8)). tddft_init.F:382:55: 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) @@ -63807,22 +63843,6 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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(8)). -tddft_restart.F:94:42: - - 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) - | 2 -...... - 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_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -63831,22 +63851,38 @@ 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(8)). -tddft_lanczos_tda.F:144:10: +tddft_analysis.F:241:46: - 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 + 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) + | 2 +...... + 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos_tda.F:148:60: +tddft_analysis.F:1756:53: - 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 2 + 1439 | + 1,osc_str)) then + | 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(8)/LOGICAL(8)). + 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1775:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1783:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 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_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -63883,6 +63919,39 @@ Compiling tddft_grad_print_header.F... Compiling tddft_grad_e.F... Compiling tddft_grad_root_e.F... +Compiling tddft_grad_mo.F... +Compiling tddft_grad_xy.F... +Compiling tddft_grad_load_mo.F... +Compiling tddft_grad_load_xy.F... +Compiling tddft_grad_tp.F... +Compiling tddft_grad_compute_t.F... +Compiling tddft_grad_r.F... +Compiling tddft_grad_compute_r.F... +Compiling tddft_grad_trans_mo2ao.F... +Compiling tddft_grad_trans_ao2mo.F... +Compiling tddft_grad_mat_to_vec.F... +Compiling tddft_grad_solve.F... +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... +Compiling tddft_grad_compute_dao.F... +Compiling tddft_grad_get_dens.F... +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... +Compiling tddft_grad_compute_energy.F... +Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... +Compiling tddft_grad_fxc_l.F... +Compiling tddft_grad_fix_exc.F... +Compiling tddft_grad_store_gradient.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -63915,6 +63984,10 @@ 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_util_print.F... +Compiling tddft_grad_solve_load_x.F... +Compiling tddft_grad_solve_save_x.F... +Compiling tddft_grad_dxcdmat.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -63931,6 +64004,7 @@ 201 | if (.not.rtdb_get(rtdb,'dft:delta_ac',mt_dbl,1,shift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_dfxc.F... tddft_grad_init.F:412:24: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -63939,30 +64013,9 @@ 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) -Compiling tddft_grad_mo.F... -Compiling tddft_grad_xy.F... -Compiling tddft_grad_load_mo.F... -Compiling tddft_grad_load_xy.F... -Compiling tddft_grad_tp.F... -Compiling tddft_grad_compute_t.F... -Compiling tddft_grad_r.F... -Compiling tddft_grad_compute_r.F... -Compiling tddft_grad_trans_mo2ao.F... -Compiling tddft_grad_trans_ao2mo.F... -Compiling tddft_grad_mat_to_vec.F... -Compiling tddft_grad_solve.F... -Compiling tddft_grad_epsilon.F... -Compiling tddft_grad_solve_product.F... -tddft_grad_compute_r.F:644:60: - - 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 -...... - 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(8)/LOGICAL(8)). -Compiling tddft_grad_solve_precond.F... -Compiling tddft_grad_compute_p.F... +Compiling tddft_grad_quadv0b.F... +Compiling tddft_grad_dvxc.F... +Compiling tddft_grad_mpole.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -63971,20 +64024,6 @@ 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_w.F... -Compiling tddft_grad_g.F... -Compiling tddft_grad_compute_dao.F... -Compiling tddft_grad_get_dens.F... -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... -Compiling tddft_grad_compute_energy.F... -Compiling tddft_grad_anti_symmetrize.F... -Compiling tddft_grad_gxc.F... -Compiling tddft_grad_irreg_acc.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -63993,12 +64032,22 @@ 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(8)/LOGICAL(8)). -Compiling tddft_grad_fxc_l.F... -Compiling tddft_grad_fix_exc.F... -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... +tddft_grad_solve_load_x.F:121:28: + + 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) + | 2 +...... + 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(8)/LOGICAL(8)). +tddft_grad_compute_r.F:644:60: + + 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 +...... + 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(8)/LOGICAL(8)). tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -64023,19 +64072,6 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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) - | 2 -...... - 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(8)/LOGICAL(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft_grad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o @@ -64071,32 +64107,11 @@ Compiling zora_getv_sf.F... Compiling zora_getv_so.F... Compiling calc_EFG.F... -dft_zora_rhos_so.F:746:15: - - 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) - | 2 -...... - 746 | & dbl_mb(k_efcc))) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_zora_rhos_so.F:851:49: - - 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 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_sf.F... -dft_zora_utils.F:281:32: - - 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis - | 2 -...... - 281 | & mt_log,1,skip_csAOev)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling calc_zora_so.F... +Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... +Compiling zora_recalc.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -64104,67 +64119,88 @@ 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 calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... -dft_zora_utils.F:213:72: - - 213 | scale_MO=scf_dbl - | ^ -Warning: 'scf_dbl' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_utils.F:44:50: +dft_zora_utils.F:281:32: - 44 | double precision eval_scal,ener_scal,scf_dbl - | ^ -note: 'scf_dbl' was declared here -zora_getv_so.F:282:72: + 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis + | 2 +...... + 281 | & mt_log,1,skip_csAOev)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +zora_getv_sf.F:293:72: - 282 | g_dens(1)=g_dens0(1) + 293 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: +zora_getv_sf.F:294:72: - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -zora_getv_sf.F:293:72: +dft_zora_EPR.F:47:32: - 293 | g_dens(1)=g_dens0(1) + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 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(8)/INTEGER(8)). +dft_zora_rhos_so.F:746:15: + + 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) + | 2 +...... + 746 | & dbl_mb(k_efcc))) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_zora_rhos_so.F:851:49: + + 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 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) +zora_getv_so.F:282:72: + + 282 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: +zora_getv_so.F:283:72: - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -dft_zora_EPR.F:47:32: +dft_zora_utils.F:213:72: - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 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(8)/INTEGER(8)). + 213 | scale_MO=scf_dbl + | ^ +Warning: 'scf_dbl' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_utils.F:44:50: + + 44 | double precision eval_scal,ener_scal,scf_dbl + | ^ +note: 'scf_dbl' was declared here dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -64237,36 +64273,6 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -dft_zora_EPR.F:376:72: - - 376 | factor=(-0.25d0)*coeffpol*ppt - | ^ -Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_EPR.F:339:39: - - 339 | double precision toac(2),coeffpol,toscale - | ^ -note: 'coeffpol' was declared here -dft_zora_rhos.F:487:15: - - 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) - | ^ -Warning: 'ipol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_rhos.F:453:24: - - 453 | integer ispin,ipol,iorb,porb,nbf - | ^ -note: 'ipol' declared here -dft_zora_rhos.F:487:15: - - 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) - | ^ -Warning: 'noc1' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_rhos.F:458:18: - - 458 | integer noc1 ! Total # of occupied MOs - | ^ -note: 'noc1' declared here dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -64283,6 +64289,16 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_EPR.F:376:72: + + 376 | factor=(-0.25d0)*coeffpol*ppt + | ^ +Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_EPR.F:339:39: + + 339 | double precision toac(2),coeffpol,toscale + | ^ +note: 'coeffpol' was declared here dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -64299,6 +64315,26 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +dft_zora_rhos.F:487:15: + + 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) + | ^ +Warning: 'ipol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_rhos.F:453:24: + + 453 | integer ispin,ipol,iorb,porb,nbf + | ^ +note: 'ipol' declared here +dft_zora_rhos.F:487:15: + + 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) + | ^ +Warning: 'noc1' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_rhos.F:458:18: + + 458 | integer noc1 ! Total # of occupied MOs + | ^ +note: 'noc1' declared here dft_zora_Hyperfine.F:814:72: 814 | & nexc) @@ -64362,52 +64398,52 @@ Compiling zmat_diag.F... Compiling zmat_inv.F... Compiling zmat_checksum.F... -pack_buffer2ga.F:138:39: - - 60 | call ga_put (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) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling zmat_spectral_range.F... -pack_ga2buffer.F:133:39: - - 57 | call ga_get (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) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... Compiling elem_compare.F... +Compiling calc_array_partitioning.F... zmat_checksum.F:44:72: 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling calc_array_partitioning.F... -dmat_io.F:52:72: +zmat_spectral_range.F:55:72: - 52 | $ call errquit (pname//"n1 must equal n2") + 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dmat_io.F:154:72: +zmat_max_abs_elem.F:47:72: - 154 | $ call errquit (pname//"n1 must equal n2") + 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_spectral_range.F:55:72: +dmat_io.F:52:72: - 55 | $ call errquit (pname//"n1 must equal n2") + 52 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_max_abs_elem.F:47:72: +dmat_io.F:154:72: - 47 | $ call errquit (pname//"n1 must equal n2") + 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +pack_ga2buffer.F:133:39: + + 57 | call ga_get (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) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pack_buffer2ga.F:138:39: + + 60 | call ga_put (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) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -64510,6 +64546,22 @@ Compiling rt_tddft_excite.F... Compiling rt_tddft_checkpoint.F... Compiling rt_tddft_zora_scale.F... +Compiling rt_tddft_project.F... +Compiling rt_tddft_zdens_tot_movecs.F... +Compiling rt_tddft_restart.F... +Compiling rt_tddft_mocap.F... +Compiling rt_tddft_calc_dip_contribs.F... +Compiling rt_tddft_spatialcap.F... +Compiling rt_tddft_spatial_potential.F... +Compiling rt_tddft_complex_evals.F... +rt_tddft_calc_dip_contribs.F:207:25: + + 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) + | 2 +...... + 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -64560,60 +64612,22 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling rt_tddft_project.F... -Compiling rt_tddft_zdens_tot_movecs.F... -Compiling rt_tddft_restart.F... -Compiling rt_tddft_mocap.F... -Compiling rt_tddft_calc_dip_contribs.F... -Compiling rt_tddft_spatialcap.F... -rt_tddft_calc.F:363:31: +rt_tddft_restart.F:240:29: - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + 237 | call ga_brdcst(100001, it_in, msglen, 0) + | 2 +...... + 240 | call ga_brdcst(100002, tt_in, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +rt_tddft_restart.F:284:31: + + 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") | 2 ...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + 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)). -Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... -rt_tddft_calc_dip_contribs.F:207:25: - - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 2 -...... - 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -rt_tddft_snapshot.F:205:72: - - 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:276:20: - - 276 | itreference = rt_tddft_find_itreference (params) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:287:72: - - 287 | $ params%viz_treference, fname_tail) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:314:13: - - 314 | if (rt_tddft_at_snap (params, tt)) then - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:328:72: - - 328 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:332:72: - - 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_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -64644,20 +64658,50 @@ 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_restart.F:240:29: +rt_tddft_complex_evals.F:246:29: - 237 | call ga_brdcst(100001, it_in, msglen, 0) + 242 | call ga_brdcst(100001, diff, msglen, 0) | 2 ...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) + 246 | call ga_brdcst(100002, imax, msglen, 0) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_restart.F:284:31: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_snapshot.F:205:72: - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:276:20: + + 276 | itreference = rt_tddft_find_itreference (params) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:287:72: + + 287 | $ params%viz_treference, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:314:13: + + 314 | if (rt_tddft_at_snap (params, tt)) then + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:328:72: + + 328 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:332:72: + + 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 ...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + 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: @@ -64688,14 +64732,26 @@ 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_complex_evals.F:246:29: +rt_tddft_project.F:221:72: - 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(8)/REAL(8)). + 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") @@ -64761,26 +64817,6 @@ 650 | $ charge_tot, trim(outstr)) | 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: - - 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_spatial_potential.F:111:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// @@ -64819,6 +64855,10 @@ Compiling rt_tddft_input_print.F... Compiling rt_tddft_input_excite.F... Compiling rt_tddft_input_tolerances.F... +Compiling rt_tddft_input_visualization.F... +Compiling rt_tddft_input_mocap.F... +Compiling rt_tddft_input_spatialcap.F... +Compiling rt_tddft_input.F... rt_tddft_input_put_defaults.F:110:20: 63 | $ mt_log,1,.true.)) @@ -64827,10 +64867,6 @@ 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling rt_tddft_input_visualization.F... -Compiling rt_tddft_input_mocap.F... -Compiling rt_tddft_input_spatialcap.F... -Compiling rt_tddft_input.F... rt_tddft_input_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) @@ -64839,16 +64875,14 @@ 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input_field.F:218:72: - - 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_input_field.F:467:72: +rt_tddft_input_mocap.F:120:61: - 467 | call rt_tddft_field_rtdb_put (rtdb, nfields, this_field) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 +...... + 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -64873,14 +64907,6 @@ 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_input_mocap.F:120:61: - - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 -...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input.F:136:22: 65 | $ mt_int,1,nfields)) @@ -64904,6 +64930,16 @@ 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) +rt_tddft_input_field.F:218:72: + + 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_input_field.F:467:72: + + 467 | call rt_tddft_field_rtdb_put (rtdb, nfields, this_field) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) rt_tddft_input_excite.F:223:72: 223 | call rt_tddft_excite_rtdb_put (rtdb, nexcites, excite) @@ -64937,6 +64973,14 @@ 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_init_common.F:79:22: + + 66 | $ mt_dbl, 1, local_d_conv)) then + | 2 +...... + 79 | $ mt_log, 1, dft_converged)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_init_coulcdfit.F:217:72: 217 | params%iwhat_max = iwhat_max @@ -64972,14 +65016,6 @@ 41 | call rt_tddft_init_check_fields (params) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_init_common.F:79:22: - - 66 | $ mt_dbl, 1, local_d_conv)) then - | 2 -...... - 79 | $ mt_log, 1, dft_converged)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/init' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o @@ -65029,6 +65065,7 @@ Compiling prop_magnus_exp_bch_scaled.F... Compiling prop_magnus_ord2_interpol.F... Compiling prop_magnus_ord2_step.F... +Compiling prop_rk4.F... exp_diag.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") @@ -65039,7 +65076,6 @@ 81 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -Compiling prop_rk4.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/propagators' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a exp_diag.o exp_pseries.o prop_euler.o prop_magnus_exp_bch.o prop_magnus_exp_bch_scaled.o prop_magnus_ord2_interpol.o prop_magnus_ord2_step.o prop_rk4.o @@ -65219,16 +65255,16 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_hfc_scalar.F:227:72: - - 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_13' at (1) calc_x2c_1e_scalar_ga.F:688:13: 688 | info = ga_cholesky('L', g_m, -1) | 1 Warning: More actual than formal arguments in procedure call at (1) +calc_x2c_hfc_scalar.F:227:72: + + 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_13' at (1) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/x2c' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a calc_x2c_w_scalar.o x2c_getw_scalar.o x2c_getw_efg_scalar.o x2c_getw_moment_scalar.o calc_x2c_1e_scalar_ga.o calc_x2c_efg_scalar.o calc_x2c_moment_scalar.o calc_x2c_wefg_scalar.o calc_x2c_wmoment_scalar.o calc_x2c_hfc_scalar.o write_x2c_pc_dip.o read_x2c_pc_dip.o x2c_utils.o x2c_scf.o @@ -65248,22 +65284,14 @@ Compiling rimp2_v_e2.F... Compiling mk_1d_shdist.F... Compiling ga_by_shells.F... -Compiling xf3ci_step3.F... Compiling xf3ci_step12.F... +Compiling xf3ci_step3.F... Compiling xform_3cints.F... -Compiling occ_ranges.F... Compiling rimp2_xf.F... +Compiling occ_ranges.F... Compiling close_3ci.F... -Compiling open_3ci.F... -rimp2_v_e2.F:164:56: - - 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling put_3cints.F... +Compiling open_3ci.F... Compiling get_3cints.F... Compiling rimp2.F... Compiling dgecop.F... @@ -65272,8 +65300,8 @@ Compiling rimp2_parm.F... Compiling rimp2_timers.F... Compiling pr_corr_map.F... -Compiling prog_report.F... Compiling xf3ci_mem12.F... +Compiling prog_report.F... Compiling iamax.f... Compiling rimp2_e_mem.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rimp2' @@ -65285,6 +65313,14 @@ 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(8)/REAL(8)). +rimp2_v_e2.F:164:56: + + 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 2 +...... + 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -65326,22 +65362,22 @@ Compiling stpr_fndmde.F... Compiling stpr_formup.F... Compiling stpr_gmass.f... -Compiling stpr_hesupd.F... Compiling stpr_hmass.f... +Compiling stpr_hesupd.F... Compiling stpr_inihes.F... Compiling stpr_locate.f... Compiling stpr_face.F... Compiling stpr_matout.f... -Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... +Compiling stpr_mgeom.f... Compiling stpr_mktri.f... Compiling stpr_output.F... Compiling stpr_place.F... Compiling stpr_pmat.f... Compiling stpr_prntpd.f... Compiling stpr_projec.f... -Compiling stpr_readsq.F... Compiling stpr_putbck.f... +Compiling stpr_readsq.F... Compiling stpr_save.F... Compiling stpr_setmass.f... Compiling stpr_stepcor.F... @@ -65352,8 +65388,8 @@ Compiling stpr_wlkchk.F... Compiling stpr_wrtsq.F... Compiling stpr_walk.F... -Compiling stpr_datestp.f... Compiling distang.F... +Compiling stpr_datestp.f... Compiling stpr_gh_at.F... Compiling stpr_gen_aux.F... Compiling stpr_filenames.F... @@ -65417,14 +65453,6 @@ Compiling lbfgs_utils.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/driver' -lbfgs_driver.F:86:57: - - 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) - | 2 -...... - 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). socket_driver.F:150:42: 121 | call util_talker_read(sock,msg,12) @@ -65441,6 +65469,14 @@ 190 | call util_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +lbfgs_driver.F:86:57: + + 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) + | 2 +...... + 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). lbfgs-b_driver.F:126:58: 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) @@ -65548,14 +65584,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling driver_input.F... -driver_input.F:60:60: - - 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) - | 2 -...... - 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -65595,6 +65623,14 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +driver_input.F:60:60: + + 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) + | 2 +...... + 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/driver' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/driver' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdriver.lock @@ -65642,6 +65678,7 @@ 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -65689,7 +65726,6 @@ 3287 | 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(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/liboptim.a mepgs_drv.o mepgs_input.o @@ -65748,14 +65784,6 @@ Compiling neb_drv.F... Compiling neb_utils.F... Compiling bead_list.F... -neb_input.F:82:55: - - 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) - | 2 -...... - 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -65772,6 +65800,14 @@ 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +neb_input.F:82:55: + + 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) + | 2 +...... + 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). neb_utils.F:863:54: 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) @@ -65948,16 +65984,16 @@ Compiling ccden_1pdm.F... Compiling ccsd_driver.F... Compiling ccsd_sortmo.F... -Compiling geaxpy.F... Compiling ccden_2pdma.F... +Compiling geaxpy.F... Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... Compiling ccden_interm4.F... Compiling aoccsd2.F... Compiling ccsd_itm.F... Compiling ccsd_itm_omp.F... -Compiling ccsd_t2pm.F... Compiling ccsd_pampt2.F... +Compiling ccsd_t2pm.F... Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... Compiling ccsd_idx2.F... @@ -65970,19 +66006,21 @@ Compiling moints_trp.F... Compiling ccsd.F... Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -Compiling ccsd_mktask.F... Compiling ccsd_iterdrv2.F... +Compiling ccsd_get_param.F... Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... +Compiling ccsd_mktask.F... Compiling ccsd_trpmo.F... Compiling ccsd_rdtrpo.F... Compiling qstat.F... -Compiling cputime.F... Compiling rddcom.F... +Compiling cputime.F... Compiling ccsd_input.F... Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... +Compiling ccsd_pzamp.F... +Compiling ccsd_zsig1.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -65991,6 +66029,8 @@ 21 | $ MT_INT, 1, maxit)) maxit = 20 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_zsig2.F... +Compiling ccsd_z2pm.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -66055,6 +66095,7 @@ 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_tzinta.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -66071,6 +66112,7 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_tzintb.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') @@ -66079,6 +66121,26 @@ 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(8)). +Compiling ccsd_mem.F... +Compiling ccsd_pstat.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(8)). +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(8)/REAL(8)). +Compiling ccsd_aosig.F... +Compiling convert_single_double.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -66111,22 +66173,6 @@ 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(8)). -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(8)). -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(8)/REAL(8)). moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -66262,16 +66308,6 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd_pzamp.F... -Compiling ccsd_zsig1.F... -Compiling ccsd_zsig2.F... -Compiling ccsd_z2pm.F... -Compiling ccsd_tzinta.F... -Compiling ccsd_tzintb.F... -Compiling ccsd_mem.F... -Compiling ccsd_pstat.F... -Compiling convert_single_double.F... -Compiling ccsd_aosig.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libccsd.lock @@ -66302,11 +66338,11 @@ Compiling vib_rdinp.F... Compiling vib_setup.F... Compiling vib_tors.F... -Compiling vib_transp.F... Compiling vib_vib.F... Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... +Compiling vib_transp.F... Compiling vib_intense.F... Compiling vib_istep.F... Compiling vib_thermo.F... @@ -66342,6 +66378,14 @@ 46 | double precision Temp | ^ note: 'temp' was declared here +vib_input.F:70:51: + + 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) + | 2 +...... + 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(8)). vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -66387,14 +66431,6 @@ 156 | > hess,dbl_mb(hessadjust(1))) | 1 Warning: Type mismatch in argument 'w1' at (1); passed COMPLEX(8) to REAL(8) -vib_input.F:70:51: - - 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) - | 2 -...... - 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(8)). Compiling vib_callg.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' @@ -66415,8 +66451,8 @@ Compiling mcscf_fcore.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... -Compiling mcscf_ohv1e.F... Compiling mcscf_ohv.F... +Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... @@ -66490,9 +66526,6 @@ 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(8)/REAL(8)). -Compiling detci_aux.F... -Compiling detci_intf.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -66565,6 +66598,9 @@ 1477 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling detci_aux.F... +Compiling detci_intf.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' detci_intf.F:919:22: 373 | call ga_dgop(msg_detci_maxsync, detci_absync_etime, @@ -66604,9 +66640,9 @@ Compiling pre_atnam.F... Compiling pre_atnum.F... Compiling pre_atom_index.F... -Compiling pre_atrad.F... Compiling pre_atype.F... Compiling pre_base.F... +Compiling pre_atrad.F... Compiling pre_bnd.F... Compiling pre_bonds.F... Compiling pre_boxsiz.F... @@ -66614,10 +66650,10 @@ Compiling pre_charge.F... Compiling pre_check.F... Compiling pre_collaps.F... -Compiling pre_dih.F... Compiling pre_crop.F... -Compiling pre_dihimp.F... +Compiling pre_dih.F... Compiling pre_dihsel.F... +Compiling pre_dihimp.F... Compiling pre_dimens.F... Compiling pre_disres.F... Compiling pre_dummy.F... @@ -66628,19 +66664,20 @@ Compiling pre_frgsiz.F... Compiling pre_frgrd.F... Compiling pre_gensgm.F... -Compiling pre_his.F... Compiling pre_hnames.F... Compiling pre_hybrid.F... Compiling pre_imp.F... -Compiling pre_input.F... +Compiling pre_his.F... Compiling pre_links.F... Compiling pre_master.F... Compiling pre_merge.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_mkfrg.F... +Compiling pre_misfit.F... +Compiling pre_input.F... +Compiling pre_mklist.F... +Compiling pre_mknoe.F... +Compiling pre_mkrst.F... +Compiling pre_mkseq.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -66649,6 +66686,16 @@ 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(8)/REAL(8)). +Compiling pre_mksgm.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_mktop.F... +Compiling pre_modify.F... +Compiling pre_multip.F... +Compiling pre_namiup.F... pre_admin.F:178:72: 178 | return @@ -66659,6 +66706,14 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here +Compiling pre_natyps.F... +Compiling pre_nonbon.F... +Compiling pre_nucleic.F... +Compiling pre_orient.F... +Compiling pre_params.F... +Compiling pre_parcnv.F... +Compiling pre_paths.F... +Compiling pre_paths2.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -66679,57 +66734,13 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -Warning: 'tran[0]' is used uninitialized [-Wuninitialized] -pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] -pre_collaps.F:278:72: - - 278 | xs(k,i)=xs(k,i)+root*tran(k) - | ^ -Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -note: 'tran[2]' was declared here -pre_ffield.F:264:9: - - 264 | if(icomb.ne.jcomb) then - | ^ -Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] -pre_ffield.F:39:56: - - 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb - | ^ -note: 'jcomb' was declared here -Compiling pre_misfit.F... -Compiling pre_mklist.F... -Compiling pre_mkfrg.F... -Compiling pre_mknoe.F... -Compiling pre_mkrst.F... -Compiling pre_mkseq.F... -Compiling pre_mktop.F... -Compiling pre_modify.F... -Compiling pre_mksgm.F... -Compiling pre_namiup.F... -Compiling pre_multip.F... -Compiling pre_natyps.F... -Compiling pre_nonbon.F... -Compiling pre_nucleic.F... -Compiling pre_orient.F... -Compiling pre_params.F... -Compiling pre_parcnv.F... -Compiling pre_paths.F... +Compiling pre_pdbseq.F... +Compiling pre_pdbsiz.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') | 1 Warning: Missing actual argument for argument '_formal_5' at (1) -Compiling pre_pdbseq.F... -Compiling pre_paths2.F... pre_input.F:1240:72: 1240 | if(.not.inp_i(jcolgrp)) call md_abort('pre_input collapse_group') @@ -66775,15 +66786,14 @@ 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_pdbsiz.F... Compiling pre_protein.F... Compiling pre_rdgeom.F... Compiling pre_rdpdb.F... Compiling pre_rstmod.F... -Compiling pre_rdseq.F... Compiling pre_rdrst.F... -Compiling pre_removw.F... +Compiling pre_rdseq.F... Compiling pre_rdsgm.F... +Compiling pre_removw.F... Compiling pre_rename.F... Compiling pre_repeat.F... Compiling pre_rot.F... @@ -66791,8 +66801,24 @@ Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... Compiling pre_rtdbsq.F... -Compiling pre_select.F... Compiling pre_seqsiz.F... +pre_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +Warning: 'tran[0]' is used uninitialized [-Wuninitialized] +pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] +pre_collaps.F:278:72: + + 278 | xs(k,i)=xs(k,i)+root*tran(k) + | ^ +Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] +pre_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +note: 'tran[2]' was declared here +Compiling pre_select.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... @@ -66838,6 +66864,11 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling pre_short.F... +pre_select.F:45:40: + + 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) + | 1 +Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) Compiling pre_slvnum.F... Compiling pre_slvrd.F... Compiling pre_slvsiz.F... @@ -66859,12 +66890,17 @@ Compiling pre_wrtsgm.F... Compiling pre_wrttop.F... Compiling pre_wrtxyz.F... -pre_select.F:45:40: - - 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) - | 1 -Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) Compiling pre_impctr.F... +pre_ffield.F:264:9: + + 264 | if(icomb.ne.jcomb) then + | ^ +Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] +pre_ffield.F:39:56: + + 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb + | ^ +note: 'jcomb' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libprepar.lock @@ -66889,37 +66925,37 @@ Compiling esp_getx.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... -Compiling esp_malloc.F... Compiling esp_input.F... +Compiling esp_malloc.F... Compiling esp_matinv.F... Compiling esp_out.F... Compiling esp_plt.F... Compiling esp_rms.F... -Compiling esp_wrtinp.F... Compiling esp_rtdbin.F... +Compiling esp_wrtinp.F... Compiling esp_jacobi.F... -esp_input.F:441:53: +esp_rtdbin.F:67:53: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) + 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_input.F:444:51: +esp_rtdbin.F:176:51: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) + 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_input.F:451:54: +esp_rtdbin.F:182:54: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) + 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: @@ -66930,28 +66966,28 @@ 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(8)/REAL(8)). -esp_rtdbin.F:67:53: +esp_input.F:441:53: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then + 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_rtdbin.F:176:51: +esp_input.F:444:51: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 + 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_rtdbin.F:182:54: +esp_input.F:451:54: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) + 451 | if(.not.rtdb_put(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) make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/esp' @@ -66997,8 +67033,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling xc_d2expl.F... -Compiling hess_anal.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' +Compiling hess_anal.F... Compiling hess_init.F... Compiling hess_energyinit.F... Compiling hess_check.F... @@ -67051,14 +67087,6 @@ 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hess_check.F:53:57: - - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 -...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -67075,6 +67103,14 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hess_check.F:53:57: + + 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) + | 2 +...... + 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -67107,11 +67143,6 @@ 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 xc_cpks_coeff.F... -Compiling xc_exit_index.F... -Compiling xc_init_index.F... -Compiling xc_nucder_gen.F... -Compiling dft_3dacc.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -67120,6 +67151,11 @@ 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(8)/LOGICAL(8)). +Compiling xc_cpks_coeff.F... +Compiling xc_exit_index.F... +Compiling xc_init_index.F... +Compiling xc_nucder_gen.F... +Compiling dft_3dacc.F... xc_nucder_gen.F:26:43: 26 | , g_dens, nactive, oactive, hess, 0, 2) @@ -67130,8 +67166,8 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o @@ -67172,16 +67208,16 @@ Compiling prtcon.f... Compiling wrtcon.f... Compiling iodiff.F... -Compiling readh.F... Compiling bserch.F... +Compiling readh.F... Compiling selci_renorm.f... Compiling selci_sread.f... Compiling selci_swrite.f... -Compiling pkcon.F... Compiling wthcon.f... +Compiling pkcon.F... Compiling wtconf.f... -Compiling vadd.f... Compiling idmin.f... +Compiling vadd.f... Compiling isum.f... Compiling rd1.F... Compiling fcidim.F... @@ -67197,6 +67233,8 @@ Compiling conf.F... Compiling ci.F... Compiling initci.F... +Compiling rdhead.F... +Compiling load.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -67255,24 +67293,44 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling rdhead.F... -Compiling load.F... -Compiling loada.F... -Compiling mkinta.F... -Compiling pconls.F... -Compiling makeh.F... -Compiling mkindb.f... -Compiling eij.F... -Compiling eijeji.F... -Compiling makehd.F... -Compiling makef.F... -Compiling loadg.F... -Compiling getij.F... -Compiling makehs.F... -Compiling eirerj.F... -Compiling loadab.F... -Compiling couple.c... -Compiling gtijkl.F... +tqlrat.f:145:72: + + 145 | h = g * p / r + | ^ +Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:24: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'b' was declared here +tqlrat.f:108:16: + + 108 | if (e2(m) .le. c) go to 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:26: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'c' was declared here +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(8)/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(8) +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(8) conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -67316,46 +67374,24 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +Compiling loada.F... +Compiling mkinta.F... +Compiling pconls.F... +Compiling makeh.F... +Compiling mkindb.f... +Compiling eij.F... +Compiling eijeji.F... +Compiling makehd.F... +Compiling makef.F... +Compiling loadg.F... +Compiling getij.F... +Compiling makehs.F... +Compiling eirerj.F... +Compiling loadab.F... +Compiling couple.c... +Compiling gtijkl.F... Compiling eijkj.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(8)/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(8) -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(8) Compiling makhdb.F... -tqlrat.f:145:72: - - 145 | h = g * p / r - | ^ -Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:24: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'b' was declared here -tqlrat.f:108:16: - - 108 | if (e2(m) .le. c) go to 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:26: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'c' was declared here Compiling eijil.F... Compiling mknsneed.F... Compiling eijkl.F... @@ -67373,13 +67409,22 @@ Compiling mkdele.F... Compiling mkvc.F... Compiling e0mp2.F... -Compiling mpdele.F... -Compiling stool.F... -Compiling restk.F... -Compiling restin.F... -Compiling orbanal.F... -Compiling selci_hpp.F... -Compiling mxma.f... +selci_select.F:45:24: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 + 44 | call ga_brdcst(9,iwpt,mitob(1),0) + 45 | call ga_brdcst(10,repnuc,lencib,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +selci_select.F:122:25: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 +...... + 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) @@ -67412,22 +67457,6 @@ 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) -selci_select.F:45:24: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 - 44 | call ga_brdcst(9,iwpt,mitob(1),0) - 45 | call ga_brdcst(10,repnuc,lencib,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -selci_select.F:122:25: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 -...... - 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) selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -67460,6 +67489,8 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling mpdele.F... +Compiling stool.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -67492,6 +67523,11 @@ 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 restk.F... +Compiling restin.F... +Compiling orbanal.F... +Compiling selci_hpp.F... +Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libselci.lock @@ -67526,6 +67562,24 @@ 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(8)). +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(8)/LOGICAL(8)). +ao_rdm_read.F:123:72: + + 123 | return + | ^ +Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] +ao_rdm_read.F:1:34: + + 1 | logical function ao_rdm_read(filename,basis, g_dens) + | ^ +note: '__result_ao_rdm_read' was declared here get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -67573,16 +67627,6 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ao_rdm_read.F:123:72: - - 123 | return - | ^ -Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] -ao_rdm_read.F:1:34: - - 1 | logical function ao_rdm_read(filename,basis, g_dens) - | ^ -note: '__result_ao_rdm_read' was declared here dplot_dos.F:86:11: 84 | & 1,nstep)) nstep=1000 @@ -67591,14 +67635,6 @@ 86 | & 1,sigma)) sigma=0.025d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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(8)/LOGICAL(8)). get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -67874,6 +67910,8 @@ Compiling aoresponse_driver.F... Compiling aoresponse_driver_new.F... Compiling int_mpole_1ega.F... +Compiling aoresponse_beta.F... +Compiling aoresponse.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -67882,6 +67920,21 @@ 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(8)/LOGICAL(8)). +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(8)). +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) prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -67890,22 +67943,6 @@ 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -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:419:26: - - 419 | if (inp_f(iso)) then - | 1 -...... - 876 | if(.not.inp_f(f3(i))) exit - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -67922,21 +67959,22 @@ 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_elfmap.F:140:35: +prop_input.F:419:26: - 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) - | 2 + 419 | if (inp_f(iso)) then + | 1 ...... - 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(8)). -hnd_elfmap.F:275:44: + 876 | if(.not.inp_f(f3(i))) exit + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +hnd_spind.F:214:59: - 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) + 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) hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -67953,6 +67991,8 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling aor_write_roadata.F... +Compiling aoresponse_beta2.F... hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -67961,6 +68001,11 @@ 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(8)). +Compiling fiao_f1_movecs.F... +Compiling aor_r1_tensor.F... +Compiling aor_r1_tensor_giao.F... +Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -67969,7 +68014,6 @@ 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling aoresponse.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -67986,19 +68030,29 @@ 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 aoresponse_beta.F... -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... -hnd_mtpole.F:485:60: +aoresponse_driver.F:215:21: - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 ...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 + 215 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +aoresponse_driver.F:942:26: + + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 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) +aoresponse_driver_new.F:256:21: + + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 256 | & mt_dbl, 1,gamwidth)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). int_giao_1ega.F:155:10: @@ -68020,45 +68074,26 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -Compiling aor_r1_beta.F... -aoresponse_driver_new.F:256:21: - - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_mtpole.F:938:72: - - 938 | do i = 1, ndens - | ^ -Warning: 'ndens' is used uninitialized [-Wuninitialized] -hnd_mtpole.F:783:29: - - 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) - | ^ -note: 'ndens' was declared here -aoresponse_driver.F:215:21: - - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: +aoresponse.F:636:58: - 704 | if (.not.ga_destroy(g_temp)) call - | 2 + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 ...... - 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 aor_r1_beta_anl.F... + 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(8)/LOGICAL(8)). Compiling giao_b1_movecs.F... Compiling fiao_b1_movecs.F... +aoresponse_beta.F:568:58: + + 560 | 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 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling get_vecB1.F... +Compiling get_vecF1.F... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -68067,6 +68102,26 @@ 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(8)/INTEGER(8)). +hnd_mtpole.F:485:60: + + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 +...... + 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(8)). +Compiling aor_get_fiaoints.F... +Compiling aor_get_giaoints.F... +hnd_mtpole.F:938:72: + + 938 | do i = 1, ndens + | ^ +Warning: 'ndens' is used uninitialized [-Wuninitialized] +hnd_mtpole.F:783:29: + + 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) + | ^ +note: 'ndens' was declared here aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -68075,7 +68130,14 @@ 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(8)/LOGICAL(8)). -Compiling get_vecF1.F... +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(8)/INTEGER(8)). wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -68086,45 +68148,30 @@ 73 | integer lfn | ^ note: 'lfn' was declared here -aoresponse_beta.F:568:58: - - 560 | 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 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -whypfile.F:302:72: +Compiling get_alfaorbeta_reim.F... +Compiling aoresponse_giao_rhs.F... +wgshiftfile.F:316:72: - 302 | open (lfn, file=fname_hyp, status='unknown') + 316 | open (lfn, file=fname_gshift, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: +wgshiftfile.F:85:17: - 82 | integer lfn + 85 | integer lfn | ^ note: 'lfn' was declared here -Compiling aor_get_fiaoints.F... -wgshiftfile.F:316:72: +Compiling CalcPerturbedTDPmat1.F... +whypfile.F:302:72: - 316 | open (lfn, file=fname_gshift, status='unknown') + 302 | open (lfn, file=fname_hyp, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:17: +whypfile.F:82:17: - 85 | integer lfn + 82 | integer lfn | ^ note: 'lfn' was declared here -Compiling aor_get_giaoints.F... -Compiling aoresponse_giao_rhs.F... -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 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(8)/LOGICAL(8)). +Compiling CalcPerturbedTDPmat1_opt.F... giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call @@ -68133,18 +68180,29 @@ 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling get_alfaorbeta_reim.F... -fiao_b1_movecs.F:217:26: +aor_get_giaoints.F:269:61: - 159 | & mt_int, 1,ndata)) call - | 2 + 264 | 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(8)/INTEGER(8)). -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... + 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(8)/LOGICAL(8)). +Compiling ibo_localization.F... +Compiling pm_localization.F... Compiling localization_driver.F... +giaofock.F:930:72: + + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +Compiling giao_b1_movecs_tools.F... +Compiling hnd_vec_write.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -68185,17 +68243,29 @@ 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) -giaofock.F:930:72: +Compiling aor_r1_beta_anl_tools.F... +aoresponse_giao_rhs.F:294:64: - 930 | g_dens=g_dens0 + 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(8)/LOGICAL(8)). +Compiling task_raman.F... +aor_r1_tensor.F:391:72: + + 391 | & g_temp) ! in : scratch GA array | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +aor_r1_tensor.F:128:52: - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here -Compiling ibo_localization.F... + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^ +note: 'coeffim' was declared here +Compiling raman_input.F... +Compiling raman.F... +Compiling waimfile.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -68220,40 +68290,18 @@ 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 pm_localization.F... -aor_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:52: - - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^ -note: 'coeffim' was declared here -Compiling hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... -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(8)/LOGICAL(8)). -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... -aor_get_giaoints.F:269:61: +Compiling hnd_eldmap_grid.F... +raman_input.F:93:58: - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 ...... - 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(8)/LOGICAL(8)). -Compiling raman_input.F... -Compiling raman.F... -Compiling waimfile.F... + 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(8)/INTEGER(8)). +Compiling prop_moldenfile.F... +Compiling prop_grid.F... +Compiling prop_polfromsos.F... localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -68270,18 +68318,6 @@ 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 hnd_eldmap_grid.F... -Compiling prop_moldenfile.F... -raman_input.F:93:58: - - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 -...... - 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(8)/INTEGER(8)). -Compiling prop_grid.F... -Compiling prop_polfromsos.F... hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -68298,16 +68334,6 @@ 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -68328,6 +68354,16 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here +giaofock.F:930:72: + + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -68336,6 +68372,34 @@ 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(8)/REAL(8)). +get_alfaorbeta_reim.F:241:72: + + 241 | ahi(3) = ind1 + | ^ +Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:25: + + 206 | & caseAO,ind1,ind2 + | ^ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:247:72: + + 247 | bhi(3) = ind2 + | ^ +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:30: + + 206 | & caseAO,ind1,ind2 + | ^ +note: 'ind2' was declared here +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(8)/INTEGER(8)). ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -68386,34 +68450,6 @@ 23 | integer npol,ntot | ^ note: 'ntot' was declared here -get_alfaorbeta_reim.F:241:72: - - 241 | ahi(3) = ind1 - | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:25: - - 206 | & caseAO,ind1,ind2 - | ^ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:247:72: - - 247 | bhi(3) = ind2 - | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:30: - - 206 | & caseAO,ind1,ind2 - | ^ -note: 'ind2' was declared here -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(8)/INTEGER(8)). hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -68438,26 +68474,22 @@ 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) -giaofock.F:503:72: - - 503 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:44: - - 388 | & cam_alpha1,cam_beta1,factor_cam - | ^ -note: 'factor_cam' was declared here -giaofock.F:478:72: +task_raman.F:525:51: - 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb - | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:366:23: + 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(8)/REAL(8)). +task_raman.F:1268:14: - 366 | integer npol,ntot - | ^ -note: 'ntot' was declared here + 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(8)). raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -68474,22 +68506,26 @@ 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(8)). -task_raman.F:525:51: +giaofock.F:503:72: - 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(8)/REAL(8)). -task_raman.F:1268:14: + 503 | cam_beta1 =factor_cam*cam_beta + | ^ +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:388:44: - 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(8)). + 388 | & cam_alpha1,cam_beta1,factor_cam + | ^ +note: 'factor_cam' was declared here +giaofock.F:478:72: + + 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + | ^ +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:366:23: + + 366 | integer npol,ntot + | ^ +note: 'ntot' was declared here hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -68705,14 +68741,6 @@ Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... Compiling cosmo_thomson.F... -cosmo_input.F:181:51: - - 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 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(8)/LOGICAL(8)). cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -68721,6 +68749,14 @@ 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(8)). +cosmo_input.F:181:51: + + 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 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(8)/LOGICAL(8)). grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -70805,6 +70841,13 @@ 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:58:25: + + 57 | call iread(4,version,1) + | 2 + 58 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:53:25: 52 | call iread(4,version,1) @@ -70828,6 +70871,14 @@ 74 | 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) +rho_check_header.F:80:52: + + 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | 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) psi_get_header.F:80:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) @@ -70836,13 +70887,6 @@ 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:58:25: - - 57 | call iread(4,version,1) - | 2 - 58 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:124:22: 52 | call iread(4,version,1) @@ -70859,14 +70903,6 @@ 127 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:80:52: - - 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | 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) psi_get_header.F:135:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) @@ -71184,6 +71220,22 @@ 1165 | call ycopy(6*n2ft3d,0.0d0,0,xs,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_balance.F:457:24: + + 390 | > A(indx), + | 2 +...... + 457 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_balance.F:475:24: + + 408 | > A(indx), + | 2 +...... + 475 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lattice.f:1435:26: 1029 | call ycopy(9,unitg,1,ub,1) @@ -71208,22 +71260,6 @@ 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_balance.F:457:24: - - 390 | > A(indx), - | 2 -...... - 457 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_balance.F:475:24: - - 408 | > A(indx), - | 2 -...... - 475 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). balance.F:483:24: 416 | > A(indx), @@ -71360,9 +71396,9 @@ Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... @@ -71374,155 +71410,146 @@ Compiling seperate_molpsp.F... Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -Compiling shake_chain.F... -Compiling shake_chain2.F... -Compiling shake_chain3.F... -Compiling shake_bonddiff.F... -Compiling shake_analysis.F... -Compiling molecular.F... -Compiling pspw_molecule.c... -Compiling pspw_atom.c... -Compiling pspw_bond.c... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -71565,6 +71592,15 @@ 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling shake_chain.F... +Compiling shake_chain2.F... +Compiling shake_chain3.F... +Compiling shake_bonddiff.F... +Compiling shake_analysis.F... +Compiling molecular.F... +Compiling pspw_molecule.c... +Compiling pspw_atom.c... +Compiling pspw_bond.c... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -71622,17 +71658,10 @@ Compiling troullier.c... Compiling xpansion.c... Compiling gaussj.c... -grids.c: In function 'dealloc_Grid': hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; | ^~~~~ -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 hgh_parse.c:84:19: warning: unused variable 'value' [-Wunused-variable] 84 | int argc,value; | ^~~~~ @@ -71642,12 +71671,6 @@ hgh_parse.c:83:14: warning: unused variable 'line' [-Wunused-variable] 83 | char line[255]; | ^~~~ -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 hgh_parse.c:66:14: warning: unused variable 'nmax_l' [-Wunused-variable] 66 | int nmax_l[4]; | ^~~~~~ @@ -71662,18 +71685,29 @@ | ^~~~~~~~ Compiling vanderbilt.c... Compiling xpansion2.c... -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; - | ^~ -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; - | ^~~~ Compiling psp1d.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 +Compiling generate_rho_semicore.c... +Compiling debug.c... +Compiling rhamann.c... +Compiling rtroullier.c... +Compiling rpsp.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_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; @@ -71690,32 +71724,21 @@ carter_parse.c:86:17: warning: unused variable 'xx' [-Wunused-variable] 86 | double r0,xx; | ^~ -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; - | ^~~~~~~~~~ carter_parse.c:86:14: warning: unused variable 'r0' [-Wunused-variable] 86 | double r0,xx; | ^~ -qmmm_parse.c: In function 'qmmm_parse_': 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; | ^~~~ -qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 93 | int argc; - | ^~~~ carter_parse.c:82:7: warning: unused variable 'pspl' [-Wunused-variable] 82 | **pspl; | ^~~~ carter_parse.c:81:7: warning: unused variable 'psil' [-Wunused-variable] 81 | **psil, | ^~~~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ 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, | ^~~~~~~~ @@ -71728,9 +71751,6 @@ 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, | ^~~~~~ -perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 45 | double onesixth; - | ^~~~~~~~ carter_parse.c:80:30: warning: unused variable 'tmp2' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ @@ -71749,6 +71769,52 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ +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; + | ^ +zora.c: In function 'R_ZORA': +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ +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; + | ^~~~ +qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] + 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; + | ^~~~~~~ +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; + | ^~ +Making all in paw_atom +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; + | ^~ +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' +cpi_parse.c: In function 'cpi_parse_': +dirac.c: In function 'R_Dirac': +dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] + 43 | L2, L0, + | ^~ +cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 99 | int argc,value; + | ^~~~ 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; @@ -71759,12 +71825,18 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling generate_rho_semicore.c... -zora.c: In function 'R_ZORA': -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ -pauli.c: In function 'R_Pauli_Fixed_E': +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; + | ^~ +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; + | ^~~~~~~~~~ +pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 49 | double onesixth; + | ^~~~~~~~ +dirac.c: In function 'R_Dirac_FixedLogDeriv': 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; @@ -71775,96 +71847,91 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ -pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 365 | node, - | ^~~~ -pbe_correlation.c: In function 'R_PBE96_Correlation': -revpbe_exchange.c: In function 'R_revPBE_Exchange': -pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 50 | double sevensixth; +dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^~~~~ +dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^ +dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] + 457 | L2, L0, + | ^~ +dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] + 449 | int i, j, iteration, node, Ninf, Ngrid; + | ^~~~ +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; | ^~~~~~~~~~ -pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 49 | double onesixth; +perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 45 | double onesixth; | ^~~~~~~~ -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -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; - | ^~ -dirac.c: In function 'R_Dirac': -dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] - 43 | L2, L0, - | ^~ 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; | ^~ -revpbe_correlation.c: In function 'R_revPBE_Correlation': -Compiling rhamann.c... -revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 52 | double sevensixth; - | ^~~~~~~~~~ -revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 51 | double onesixth; - | ^~~~~~~~ -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; - | ^~ -pbe_exchange.c: In function 'R_PBE96_Exchange': -pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] +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; | ^~~~~~~~ -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; - | ^ +get_word.c: In function 'get_line': +get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] + 33 | if (c=='\n') + | ^ +get_word.c:28:11: note: 'c' was declared here + 28 | int c,i; + | ^ atom.c: In function 'solve_Atom': -dirac.c: In function 'R_Dirac_FixedLogDeriv': +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; + | ^~~~~~~~ atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; | ^~ -dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^~~~~ -dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^ -dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] - 457 | L2, L0, - | ^~ +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; + | ^~~~~~~~~~ +revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 51 | double onesixth; + | ^~~~~~~~ atom.c: In function 'solve_Scattering_State_Atom': -dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] - 449 | int i, j, iteration, node, Ninf, Ngrid; - | ^~~~ atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] 546 | int st; | ^~ -Compiling debug.c... atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; | ^~~~ -becke_exchange.c: In function 'R_Becke_Exchange': lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ +troullier.c: In function 'solve_Troullier': +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; + | ^~~ +troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 191 | double al,amesh,rmax,Zion; + | ^~~~~ +xpansion2.c: In function 'ddp_xpansion2': +xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] + 89 | double r1,r2,r4,r6,r8,r10; + | ^~~ +xpansion2.c: In function 'dddp_xpansion2': +xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] + 115 | double r1,r2,r3,r5,r7,r9; + | ^~ +xpansion2.c: In function 'ddddp_xpansion2': +xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] + 139 | double r1,r2,r4,r6,r8; + | ^~ +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; | ^~~~ @@ -71886,10 +71953,6 @@ becke_exchange.c:37:15: warning: unused variable 'z4' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ -get_word.c: In function 'get_line': -get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] - 33 | if (c=='\n') - | ^ becke_exchange.c:37:12: warning: unused variable 'z5' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ @@ -71902,43 +71965,35 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -get_word.c:28:11: note: 'c' was declared here - 28 | int c,i; - | ^ -Compiling rtroullier.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; +vanderbilt.c: In function 'solve_Vanderbilt': +vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 209 | double al,amesh,Zion; | ^~~~~ -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; - | ^~~ -xpansion2.c: In function 'ddp_xpansion2': -xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] - 89 | double r1,r2,r4,r6,r8,r10; - | ^~~ -xpansion2.c: In function 'dddp_xpansion2': -xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] - 115 | double r1,r2,r3,r5,r7,r9; - | ^~ -xpansion2.c: In function 'ddddp_xpansion2': -xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] - 139 | double r1,r2,r4,r6,r8; - | ^~ -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; - | ^~~~~ -Compiling rpsp.c... rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ +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; + | ^~~~~ +rpsp.c: In function 'init_RelPsp': +rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] + 76 | char *w, *tc; + | ^~ +rpsp.c:73:14: warning: unused variable 'p2' [-Wunused-variable] + 73 | int p, p1, p2; + | ^~ +rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] + 73 | int p, p1, p2; + | ^~ +rpsp.c: At top level: +rpsp.c:53:23: warning: 'clocal' defined but not used [-Wunused-variable] + 53 | static double rlocal, clocal; + | ^~~~~~ +rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] + 53 | static double rlocal, clocal; + | ^~~~~~ dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 162 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -71951,16 +72006,6 @@ dft.c:141:21: note: 'v0' was declared here 141 | double r0,r1=0.0,v0,v1=0.0,m,b; | ^~ -rpsp.c: In function 'init_RelPsp': -rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] - 76 | char *w, *tc; - | ^~ -rpsp.c:73:14: warning: unused variable 'p2' [-Wunused-variable] - 73 | int p, p1, p2; - | ^~ -rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] - 73 | int p, p1, p2; - | ^~ gaussj.c: In function 'gaussj': gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] 62 | if (irow != icol) @@ -71974,22 +72019,6 @@ gaussj.c:27:14: note: 'irow' was declared here 27 | int icol,irow; | ^~~~ -rpsp.c: At top level: -rpsp.c:53:23: warning: 'clocal' defined but not used [-Wunused-variable] - 53 | static double rlocal, clocal; - | ^~~~~~ -rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] - 53 | static double rlocal, clocal; - | ^~~~~~ -Making all in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -hamann.c: In function 'solve_Hamann': -hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 455 | R_Screening_Cut(Vc); - | ^~~~~~~~~~~~~~~~~~~ -hamann.c:209:23: note: 'w1l_prime' was declared here - 209 | double *w1l,*w1l_prime, - | ^~~~~~~~~ rhamann.c: In function 'solve_RelHamann': rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 423 | R_Correlation_DFT (f, Vc, &ec, &pc); @@ -71997,13 +72026,13 @@ rhamann.c:193:17: note: 'w1l_prime' was declared here 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; | ^~~~~~~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ +hamann.c: In function 'solve_Hamann': +hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 455 | R_Screening_Cut(Vc); + | ^~~~~~~~~~~~~~~~~~~ +hamann.c:209:23: note: 'w1l_prime' was declared here + 209 | double *w1l,*w1l_prime, + | ^~~~~~~~~ xpansion.c: In function 'get_c0_c10': xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -72018,6 +72047,13 @@ xpansion.c:376:12: note: 'ddelta' was declared here 376 | double ddelta; | ^~~~~~ +schrodin.c: In function 'R_Schrodinger': +schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] + 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' pspsolve.c: In function 'pspsolve_': pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] @@ -72049,6 +72085,10 @@ Compiling paw_output.c... Compiling paw_sdir.c... Compiling paw_my_memory.c... +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_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); @@ -72203,21 +72243,10 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -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_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_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_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; @@ -72226,18 +72255,25 @@ paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 116 | 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_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | 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_basis.c: In function 'paw_generate_projectors_blochl': +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_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; | ^~~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ @@ -72359,7 +72395,6 @@ Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... Compiling nwpw_expression.F... -Compiling nwpw_emachine.c... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -72367,15 +72402,14 @@ 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) -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ -nwpw_emachine.c: In function 'nwpw_gencode': +Compiling nwpw_emachine.c... +Compiling BA_memory.F... +Compiling beom.F... +Compiling btdb.F... +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... +Compiling nwpw_cdft.F... +Compiling nwpw_born.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -72384,31 +72418,7 @@ 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(8)). -nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -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; - | ^~~~ -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; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] - 971 | int i; - | ^ -Compiling BA_memory.F... -Compiling btdb.F... -Compiling beom.F... -Compiling task_paulsmatrix.F... -Compiling nwpw_cosmo.F... -Compiling nwpw_born.F... -Compiling nwpw_cdft.F... +Compiling nwpw_fftpack3d.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -72417,31 +72427,6 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling nwpw_fftpack3d.F... -nwpw_expression.F:79:60: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpw_expression.F:82:58: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -nwpw_expression.F:143:48: - - 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 - | 2 -...... - 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(8)/INTEGER(8)). nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -72498,6 +72483,57 @@ 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +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]; + | ^~~~~ +nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~ +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ +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; + | ^~~~ +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; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine_parse_': +nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] + 971 | int i; + | ^ +nwpw_expression.F:79:60: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpw_expression.F:82:58: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +nwpw_expression.F:143:48: + + 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 + | 2 +...... + 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(8)/INTEGER(8)). nwpw_cdft.F:65:32: 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) @@ -74107,8 +74143,8 @@ Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -Compiling feff6Lib.F... Compiling md_xs_input.F... +Compiling feff6Lib.F... Compiling md_xs.F... md_xs_input.F:125:50: @@ -74289,6 +74325,13 @@ Compiling nwpwxc_c_Mpbe.F... Compiling nwpwxc_c_pkzb99.F... Compiling nwpwxc_c_tpss03.F... +Compiling nwpwxc_c_vs98.F... +Compiling nwpwxc_c_lsda.F... +Compiling nwpwxc_c_vwn1.F... +Compiling nwpwxc_c_vwn2.F... +Compiling nwpwxc_c_vwn1_rpa.F... +Compiling nwpwxc_c_vwn3.F... +Compiling nwpwxc_c_vwn4.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -74299,33 +74342,19 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here -Compiling nwpwxc_c_vs98.F... -Compiling nwpwxc_c_lsda.F... -Compiling nwpwxc_c_vwn1.F... -Compiling nwpwxc_c_vwn2.F... -Compiling nwpwxc_c_vwn1_rpa.F... -Compiling nwpwxc_c_vwn3.F... -Compiling nwpwxc_c_vwn4.F... Compiling nwpwxc_c_vwn5.F... Compiling nwpwxc_c_op.F... Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... -Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... -Compiling nwpwxc_x_b97.F... +Compiling nwpwxc_vdw3c.F... Compiling nwpwxc_c_b97.F... +Compiling nwpwxc_x_b97.F... Compiling nwpwxc_xc_kt1.F... Compiling nwpwxc_c_spbe.F... Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... -Compiling nwpwxc_x_pw91.F... -Compiling nwpwxc_x_pw6.F... -Compiling nwpwxc_x_b86b.F... -./build_dftd3a.sh -Compiling nwpwxc_x_scan.F... -Compiling nwpwxc_c_scan.F... -using existing dftd3.tgz 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; @@ -74333,6 +74362,13 @@ 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_x_pw91.F... +Compiling nwpwxc_x_b86b.F... +Compiling nwpwxc_x_pw6.F... +Compiling nwpwxc_x_scan.F... +./build_dftd3a.sh +Compiling nwpwxc_c_scan.F... +using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] @@ -74432,6 +74468,11 @@ 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) +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxc_vdw3a.F:1785:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -74520,11 +74561,6 @@ 2605 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxc_vdw3b.F:1139:9: 1139 | if(nl.lt.2)then @@ -74635,8 +74671,8 @@ Compiling psi_new.F... Compiling v_psi_new.F... Compiling psi_history.F... -Compiling psi_write_filename.F... Compiling psi_read_filename.F... +Compiling psi_write_filename.F... Compiling polarizability.F... Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... @@ -74647,21 +74683,6 @@ 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:82:25: - - 81 | call iread(5,version,1) - | 2 - 82 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:104:56: - - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 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) v_psi_write.F:101:26: 100 | call iwrite(6,version,1) @@ -74708,6 +74729,21 @@ 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) +rho_read.F:82:25: + + 81 | call iread(5,version,1) + | 2 + 82 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:104:56: + + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 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) Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -74724,6 +74760,93 @@ 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +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_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(8)/INTEGER(8)). +psi_dmatrix.F:338:20: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_dmatrix.F:269:22: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 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_write.F:105:26: 104 | call iwrite(6,version,1) @@ -74818,93 +74941,6 @@ 246 | call iwrite(6,ne,2) | 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) - | 2 -...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_dmatrix.F:269:22: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 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_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_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(8)/INTEGER(8)). psi_read.F:93:25: 92 | call iread(5,version,1) @@ -75570,6 +75606,7 @@ Making all in vdw-DF make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... Compiling v_exc.F... Compiling v_dirac.F... @@ -75583,6 +75620,18 @@ Compiling blyp.f... Compiling b3lyp.F... Compiling bnl2007_x.F... +Compiling hsepbe.F... +Compiling beef_gga.f... +Compiling pw92c.f... +Compiling vs98.f... +Compiling tpss03.f... +Compiling scan.f... +Compiling r2scan.f... +Compiling pw91c.f... +Compiling pbe96x.f... +Compiling pbe96c.f... +Compiling m06.f... +Compiling m06-l.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -75599,19 +75648,26 @@ 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 hsepbe.F... -Compiling beef_gga.f... -Compiling pw92c.f... -Compiling vs98.f... -Compiling tpss03.f... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -Compiling scan.f... -Compiling r2scan.f... -Compiling pw91c.f... -Compiling pbe96x.f... -Compiling pbe96c.f... -Compiling m06.f... -Compiling m06-l.f... +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -75752,30 +75808,10 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' Compiling vdw-DF.F... -Compiling vdw_DF_get_qmesh_filename.F... Compiling vdw_DF_kernel.F... +Compiling vdw_DF_get_qmesh_filename.F... vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) @@ -75835,6 +75871,38 @@ Compiling pspw_hfx.F... Compiling pspw_shfx.F... Compiling pspw_hfx_localized.F... +pspw_hfx_localized.F:306:23: + + 296 | > psi_r,1, + | 2 +...... + 306 | > psi1,1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_hfx_localized.F:481:36: + + 296 | > psi_r,1, + | 2 +...... + 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pspw_hfx_localized.F:727:53: + + 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) + | 2 +...... + 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_hfx_localized.F:732:36: + + 300 | > dcpl_mb(A(1)),1.0d0, + | 2 +...... + 732 | > dbl_mb(tmat2(1)), 1.0d0, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_shfx.F:946:72: 946 | > real_mb(dn(1))) @@ -75976,38 +76044,6 @@ 1420 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_hfx_localized.F:306:23: - - 296 | > psi_r,1, - | 2 -...... - 306 | > psi1,1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_hfx_localized.F:481:36: - - 296 | > psi_r,1, - | 2 -...... - 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_hfx_localized.F:727:53: - - 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) - | 2 -...... - 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_hfx_localized.F:732:36: - - 300 | > dcpl_mb(A(1)),1.0d0, - | 2 -...... - 732 | > dbl_mb(tmat2(1)), 1.0d0, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_hfx.F:99:37: 46 | if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on)) @@ -76857,6 +76893,62 @@ Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... +pspw_diis.F:78:26: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 78 | call ycopy(max_list,d,1,c,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_diis.F:79:35: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 79 | call ycopy(max_list*max_list,B,1,A,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +pspw_lmbfgs2.F:83:32: + + 59 | call yscal(ngras,(-1.0d0),g,1) + | 2 +...... + 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:85:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 85 | 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_lmbfgs2.F:97:25: + + 91 | > dbl_mb(ss(1)), + | 2 +...... + 97 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs2.F:102:35: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:102:51: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -76913,22 +77005,6 @@ 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_diis.F:78:26: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 78 | call ycopy(max_list,d,1,c,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_diis.F:79:35: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 79 | call ycopy(max_list*max_list,B,1,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) pspw_rmmdiis.F:144:41: 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) @@ -76953,46 +77029,6 @@ 149 | call Pack_cc_dot(1,psi_out,psi_out,w) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:83:32: - - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 -...... - 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:85:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 85 | 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_lmbfgs2.F:97:25: - - 91 | > dbl_mb(ss(1)), - | 2 -...... - 97 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:102:35: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:102:51: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -77108,19 +77144,15 @@ Compiling integrate_kbppv3_ray.f... Compiling integrate_stress.F... Compiling integrate_stress_new.F... -Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... +Compiling integrate_stress_ray.F... Compiling kbpp_orb.F... -Compiling integrate_kbpp_orb.F... Compiling integrate_pawppv1.F... +Compiling integrate_paw_ray.F... Compiling kbppv3d.F... +Compiling integrate_kbpp_orb.F... Compiling kbppv3d_stress.F... -Compiling integrate_paw_ray.F... Compiling integrate_kbppv3d.f... -Compiling integrate_d_stress.F... -Compiling integrate_kbppv3d_new.f... -Compiling integrate_d_stress_new.F... -Compiling kbppv3e.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -77129,30 +77161,9 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling kbppv3e_stress.F... -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(8)/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) +Compiling integrate_d_stress.F... +Compiling integrate_d_stress_new.F... +Compiling integrate_kbppv3d_new.f... hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -77177,6 +77188,7 @@ 362 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3e.F... hghppv1.F:363:23: 360 | call dwrite(2,unita,9) @@ -77201,6 +77213,30 @@ 382 | 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... +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(8)/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) Compiling integrate_kbppv3e.f... pawppv1.F:117:48: @@ -77210,6 +77246,7 @@ 117 | 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) +Compiling integrate_kbppv3e_new.f... pawppv1.F:426:23: 424 | call iwrite(2,psp_type,1) @@ -77282,6 +77319,14 @@ 468 | call dwrite(2,r1,1) | 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) pawppv1.F:469:23: 427 | call dwrite(2,unita,9) @@ -77306,14 +77351,29 @@ 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.F:110:48: +kbpp_orb.F:275:23: - 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 + 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) psp_formatter.F:78:33: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -77330,46 +77390,8 @@ 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) -kbppv3.F:371:23: - - 369 | call iwrite(2,psp_type,1) - | 2 - 370 | call iwrite(2,version,1) - 371 | call iwrite(2,ngrid,3) - | 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) - | 2 - 373 | call cwrite(2,atom,2) - 374 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:375:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 375 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:392:41: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 392 | 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) -kbppv3.F:393:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 393 | 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_kbppv3e_ray.f... +Compiling integrate_e_stress.F... psp_stress_formatter.F:79:33: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -77386,37 +77408,6 @@ 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) -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) -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) kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -77440,7 +77431,8 @@ 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_kbppv3e_new.f... +Compiling integrate_e_stress_new.F... +Compiling integrate_e_stress_ray.F... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -77481,8 +77473,29 @@ 453 | 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_kbppv3e_ray.f... -Compiling integrate_e_stress.F... +kbppv3e_stress.F:112:48: + + 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 112 | 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) +kbppv3e_stress.F:113:49: + + 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 113 | 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) +kbppv3e_stress.F:342:23: + + 341 | call iwrite(2,version,1) + | 2 + 342 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77539,31 +77552,54 @@ 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 integrate_e_stress_new.F... -kbppv3e_stress.F:112:48: +kbppv3.F:110:48: - 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... - 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) + 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) -kbppv3e_stress.F:113:49: +kbppv3.F:371:23: - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 + 369 | call iwrite(2,psp_type,1) + | 2 + 370 | call iwrite(2,version,1) + 371 | call iwrite(2,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:342:23: +kbppv3.F:374:23: - 341 | call iwrite(2,version,1) + 372 | call dwrite(2,unita,9) | 2 - 342 | call iwrite(2,ngrid,3) + 373 | call cwrite(2,atom,2) + 374 | call dwrite(2,amass,1) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_e_stress_ray.F... +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:375:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 375 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:392:41: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 392 | 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) +kbppv3.F:393:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 393 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:297:72: 297 | > ierr) @@ -77683,106 +77719,159 @@ 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)). -v_wvfnc_init_input.F:154:35: +v_wvfnc_init.F:46:59: - 144 | > mt_int,1,nup)) - | 2 + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 154 | > 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(8)/INTEGER(8)). -wvfnc_reformat.F:67:19: +pspw_wannier_input.F:104:60: - 66 | call iread(5,version,1) + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 2 +...... + 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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) +v_wvfnc_init.F:93:20: + + 89 | call iwrite(6,version,1) + | 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) +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:84:19: + + 83 | call iread(5,version,1) | 2 - 67 | call iread(5,ngrid,3) + 84 | 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:70:19: +wvfnc_ionize.F:87:19: - 66 | call iread(5,version,1) + 83 | call iread(5,version,1) | 2 ...... - 70 | call iread(5,ne,2) + 87 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:82:20: +wvfnc_ionize.F:102:20: - 81 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 - 82 | call iwrite(6,ngrid,3) + 102 | call iwrite(6,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: +wvfnc_ionize.F:105:20: - 81 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 ...... - 85 | call iwrite(6,ne,2) + 105 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:122:24: +wvfnc_ionize.F:128:23: - 68 | call dread(5,unita,9) - | 2 + 85 | call dread(5,unita,9) + | 2 ...... - 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 128 | 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_reformat.F:123:24: +wvfnc_ionize.F:134:26: - 83 | call dwrite(6,unita2,9) - | 2 + 103 | call dwrite(6,unita,9) + | 2 ...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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: +wvfnc_expand_cell.F:61:19: - 62 | call iread(5,version,1) + 60 | call iread(5,version,1) | 2 - 63 | call iread(5,ngrid,3) + 61 | 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: +wvfnc_expand_cell.F:64:19: - 62 | call iread(5,version,1) + 60 | call iread(5,version,1) | 2 ...... - 66 | call iread(5,ne,2) + 64 | 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: +wvfnc_expand_cell.F:91:20: - 75 | call iwrite(6,version,1) + 90 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,3) + 91 | 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: +wvfnc_expand_cell.F:94:20: - 75 | call iwrite(6,version,1) + 90 | call iwrite(6,version,1) | 2 ...... - 79 | call iwrite(6,ne,2) + 94 | call iwrite(6,dne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:109:23: +wvfnc_expander.F:63:19: - 64 | call dread(5,unita,9) + 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_expand_cell.F:121:23: + + 62 | call dread(5,unita,9) | 2 ...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 121 | 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: +wvfnc_expand_cell.F:132:24: - 77 | call dwrite(6,unita,9) + 92 | call dwrite(6,unita,9) | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + 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)). +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_init_input.F:244:43: 234 | > mt_int,1,nup)) @@ -77799,6 +77888,14 @@ 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_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_init_input.F:254:35: 234 | > mt_int,1,nup)) @@ -77807,6 +77904,22 @@ 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +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)). wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -77822,6 +77935,13 @@ 166 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_new.F:169:20: + + 168 | call iwrite(6,version,1) + | 2 + 169 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:172:20: 171 | call iwrite(6,version,1) @@ -77829,6 +77949,14 @@ 172 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_new.F:172:20: + + 168 | call iwrite(6,version,1) + | 2 +...... + 172 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:175:20: 171 | call iwrite(6,version,1) @@ -77845,6 +77973,14 @@ 220 | call iread(3,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_new.F:199:26: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 199 | 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_adjust.F:223:22: 162 | call iread(5,version,1) @@ -77861,6 +77997,22 @@ 240 | call dread(5,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_new.F:297:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 297 | call dwrite(6,fz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:299:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 299 | call dwrite(6,fy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_adjust.F:300:26: 173 | call dwrite(6,unita,9) @@ -77869,14 +78021,14 @@ 300 | 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: +wvfnc_new.F:301:30: - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 + 170 | call dwrite(6,unita,9) + | 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(8)/INTEGER(8)). + 301 | call dwrite(6,fx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_adjust.F:314:25: 162 | call iread(5,version,1) @@ -77909,21 +78061,6 @@ 339 | call iread(3,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_init.F:118:20: - - 114 | call iwrite(6,version,1) - | 2 -...... - 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_adjust.F:404:19: 162 | call iread(5,version,1) @@ -77932,14 +78069,6 @@ 404 | call iread(4,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: - - 116 | call dwrite(6,unita,9) - | 2 -...... - 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)). wvfnc_adjust.F:407:19: 162 | call iread(5,version,1) @@ -77948,91 +78077,30 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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(8)/INTEGER(8)). -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) -v_wvfnc_init.F:93:20: - - 89 | call iwrite(6,version,1) - | 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) -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:84:19: - - 83 | call iread(5,version,1) - | 2 - 84 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:87:19: - - 83 | call iread(5,version,1) - | 2 -...... - 87 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:102:20: - - 101 | call iwrite(6,version,1) - | 2 - 102 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:105:20: - - 101 | call iwrite(6,version,1) - | 2 -...... - 105 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:128:23: +pspw_wannier2.F:236:28: - 85 | call dread(5,unita,9) - | 2 + 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), + | 2 ...... - 128 | 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_ionize.F:134:26: + 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: - 103 | call dwrite(6,unita,9) - | 2 + 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) + | 2 ...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 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)). -pspw_wannier_input.F:104:60: +v_wvfnc_init_input.F:154:35: - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 + 144 | > mt_int,1,nup)) + | 2 ...... - 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 154 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) @@ -78095,105 +78163,50 @@ 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:169:20: - - 168 | call iwrite(6,version,1) - | 2 - 169 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:172:20: - - 168 | call iwrite(6,version,1) - | 2 -...... - 172 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:199:26: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 199 | 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_new.F:297:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 297 | call dwrite(6,fz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:299:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 299 | call dwrite(6,fy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:301:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 301 | call dwrite(6,fx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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(8)). -wvfnc_expand_cell.F:61:19: +wvfnc_reformat.F:67:19: - 60 | call iread(5,version,1) + 66 | call iread(5,version,1) | 2 - 61 | call iread(5,ngrid,3) + 67 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:64:19: +wvfnc_reformat.F:70:19: - 60 | call iread(5,version,1) + 66 | call iread(5,version,1) | 2 ...... - 64 | call iread(5,ne,2) + 70 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:91:20: +wvfnc_reformat.F:82:20: - 90 | call iwrite(6,version,1) + 81 | call iwrite(6,version,1) | 2 - 91 | call iwrite(6,dngrid,3) + 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_expand_cell.F:94:20: +wvfnc_reformat.F:85:20: - 90 | call iwrite(6,version,1) + 81 | call iwrite(6,version,1) | 2 ...... - 94 | call iwrite(6,dne,2) + 85 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:121:23: +wvfnc_reformat.F:122:24: - 62 | call dread(5,unita,9) - | 2 + 68 | call dread(5,unita,9) + | 2 ...... - 121 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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_expand_cell.F:132:24: +wvfnc_reformat.F:123:24: - 92 | call dwrite(6,unita,9) + 83 | call dwrite(6,unita2,9) | 2 ...... - 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + 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)). makenodefunctions.F:113:72: @@ -78217,22 +78230,45 @@ 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)). -pspw_wannier2.F:236:28: +wvfnc_init.F:56:57: - 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 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: + 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(8)/INTEGER(8)). +wvfnc_init.F:115:20: - 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 2 + 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_init.F:118:20: + + 114 | call iwrite(6,version,1) + | 2 ...... - 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) - | 1 + 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: + + 116 | call dwrite(6,unita,9) + | 2 +...... + 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)). +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(8)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -78394,12 +78430,12 @@ Compiling psi_lmbda.f... Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... -Compiling psi_lmbda2.f... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] +Compiling psi_lmbda2.f... Compiling psi_lmbda3.f... Compiling psi_lmbda_omp.F... Compiling fei_output.F... @@ -78407,14 +78443,6 @@ Compiling pspw_et.F... Compiling runsocket.F... Compiling inner_loop.F... -cpsd_input.F:136:54: - - 116 | > geometry_optimize) - | 2 -...... - 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(8)/LOGICAL(8)). psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -78447,6 +78475,14 @@ 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(*)). +cpsd_input.F:136:54: + + 116 | > geometry_optimize) + | 2 +...... + 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(8)/LOGICAL(8)). inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78463,6 +78499,22 @@ 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)). +inner_loop.F:477:27: + + 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + | 2 +...... + 477 | > dcpl_mb(tmp1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +inner_loop.F:538:30: + + 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + | 2 +...... + 538 | 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)). cpmd_input.F:172:54: 155 | > geometry_optimize) @@ -78487,22 +78539,6 @@ 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop.F:477:27: - - 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 -...... - 477 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop.F:538:30: - - 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 -...... - 538 | 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)). pspw_et.F:1594:41: 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) @@ -78565,6 +78601,9 @@ Compiling bybminimize2.F... Compiling sdminimize.F... Compiling nominimize.F... +Compiling md_energy.F... +Compiling kp_structure.F... +Compiling pspw_director.F... pspw_energy.F:65:51: 49 | > runme)) @@ -78581,17 +78620,6 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling kp_structure.F... -Compiling md_energy.F... -Compiling pspw_director.F... -cgsd_input.F:445:54: - - 437 | > frac_coord) - | 2 -...... - 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(8)/LOGICAL(8)). pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -78612,38 +78640,56 @@ 135 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -cgsdv5.F:709:25: +cgsd_input.F:445:54: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 437 | > frac_coord) + | 2 +...... + 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(8)/LOGICAL(8)). +cgoptimize1.F:716:25: + + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 709 | > 3,dipole) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:712:25: +cgoptimize1.F:719:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 712 | > 3,cdipole) + 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:724:25: +cgoptimize1.F:729:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 724 | > 9,stress) + 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:727:25: +cgoptimize1.F:732:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 727 | > 6,lstress) + 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +bybminimize.F:270:72: + + 270 | deltae = Enew-Eold + | ^ +Warning: 'enew' may be used uninitialized [-Wmaybe-uninitialized] +bybminimize.F:45:21: + + 45 | real*8 Enew,Eold,alpha + | ^ +note: 'enew' was declared here mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -78668,68 +78714,68 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1079:25: +cgsdv5.F:709:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1079 | > 3,dipole) + 709 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1082:25: +cgsdv5.F:712:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1082 | > 3,cdipole) + 712 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1092:25: +cgsdv5.F:724:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1092 | > 9,stress) + 724 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmdv5.F:1095:25: +cgsdv5.F:727:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1095 | > 6,lstress) + 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:716:25: +cgmdv5.F:1079:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 716 | > 3,dipole) + 1079 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: +cgmdv5.F:1082:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 1082 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +cgmdv5.F:1092:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 1092 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: +cgmdv5.F:1095:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsd_energy.F:281:36: @@ -78796,16 +78842,6 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -bybminimize.F:270:72: - - 270 | deltae = Enew-Eold - | ^ -Warning: 'enew' may be used uninitialized [-Wmaybe-uninitialized] -bybminimize.F:45:21: - - 45 | real*8 Enew,Eold,alpha - | ^ -note: 'enew' was declared here kp_structure.F:28:33: 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV @@ -78822,16 +78858,6 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here -cgsdv5.F:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then @@ -78842,6 +78868,16 @@ 75 | integer opt_algorithm | ^ note: 'opt_algorithm' was declared here +cgsdv5.F:648:13: + + 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:20: + + 61 | real*8 EV,EVQ,pi,rs + | ^ +note: 'evq' was declared here cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -79220,9 +79256,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a pspw_LJ.o -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' @@ -79370,6 +79406,16 @@ 187 | call ycopy(nfft3d,dbl_mb(G_indx(1)),1,dbl_mb(Gx(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ELF.F:446:72: + + 446 | tsum = tsum * dv + | ^ +Warning: 'tsum' is used uninitialized [-Wuninitialized] +ELF.F:385:27: + + 385 | real*8 summ(100),tsum,msum,x,y,z,dv,dx,dy,dz,rr,rrmin + | ^ +note: 'tsum' declared here pspw_dplot.F:698:72: 698 | call pspw_add_core_dng(1.0d0,dbl_mb(rho(1))) @@ -79441,16 +79487,6 @@ 273 | > .false.,tag) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) -ELF.F:446:72: - - 446 | tsum = tsum * dv - | ^ -Warning: 'tsum' is used uninitialized [-Wuninitialized] -ELF.F:385:27: - - 385 | real*8 summ(100),tsum,msum,x,y,z,dv,dx,dy,dz,rr,rrmin - | ^ -note: 'tsum' declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/dplot' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/dplot' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -79475,14 +79511,6 @@ Compiling lcao_make_psi.F... Compiling lcao_write_psi.F... Compiling lcaov1.F... -wvfnc_new_lcao_density.F:371:29: - - 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) - | 2 -...... - 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -79515,6 +79543,14 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_new_lcao_density.F:371:29: + + 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) + | 2 +...... + 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -79619,9 +79655,9 @@ Compiling chkerr.F... Compiling double_factorial.f... Compiling bessel_transform.F... -Compiling paw_gauss_weights.F... -Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_spher_grid.F... +Compiling paw_gauss_weights.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] @@ -80921,12 +80957,12 @@ 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... Compiling band_gradient.F... Compiling band_stress.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -81034,14 +81070,6 @@ Compiling band_interpolate_structure.F... Compiling band_kp_structure.F... Compiling band_fft_structure.F... -band_structure.F:693:38: - - 567 | > isize,dbl_mb(eigs_dos(1)))) then - | 2 -...... - 693 | > mt_int,1,norbs_dos)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). band_kp_structure.F:23:33: 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV @@ -81058,6 +81086,14 @@ 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here +band_structure.F:693:38: + + 567 | > isize,dbl_mb(eigs_dos(1)))) then + | 2 +...... + 693 | > mt_int,1,norbs_dos)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). band_interpolate_structure.F:22:33: 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV @@ -81212,26 +81248,6 @@ 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_sd.F:922:72: - - 922 | write(luout,1457) E(20),E(20)/n2(ispin) - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -band_sd.F:43:31: - - 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall - | ^ -note: 'n2' declared here -band_sd.F:932:72: - - 932 | write(luout,1502) E(21),E(21)/n2(ispin) - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -band_sd.F:43:31: - - 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall - | ^ -note: 'n2' declared here band_inner_loop_md.F:516:17: 516 | if (np.gt.1) call Parallel_SumAll(eke) @@ -81252,6 +81268,26 @@ 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq | ^ note: 'np' declared here +band_sd.F:922:72: + + 922 | write(luout,1457) E(20),E(20)/n2(ispin) + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +band_sd.F:43:31: + + 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall + | ^ +note: 'n2' declared here +band_sd.F:932:72: + + 932 | write(luout,1502) E(21),E(21)/n2(ispin) + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +band_sd.F:43:31: + + 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall + | ^ +note: 'n2' declared here band_cpmd.F:1147:72: 1147 | > smearfermi(2),smearfermi(2)*EV @@ -81353,19 +81389,11 @@ Compiling Tesseral_band.F... 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 rkbpp_band.F... Compiling integrate_kbpp_e_band_nonlocal_new.F... Compiling integrate_kbpp_e_band_local.F... -Compiling integrate_kbpp_e_band_local_new.F... -Compiling integrate_kbpp_e_band_ray.F... -Compiling kbpp_e_band_stress.F... -Compiling integrate_kbpp_e_band_stress_local.F... -Compiling integrate_kbpp_e_band_stress_local_new.F... -Compiling integrate_kbpp_e_band_stress_ray.F... -Compiling integrate_kbpp_e_band_stress_nonlocal.F... -Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81397,29 +81425,8 @@ 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_stress.F:106:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbpp_band_stress.F:110:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 110 | 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) -kbpp_band_stress.F:316:23: - - 315 | call iwrite(2,version,1) - | 2 - 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 integrate_kbpp_e_band_local_new.F... +Compiling integrate_kbpp_e_band_ray.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -81459,27 +81466,33 @@ 388 | 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_stress.F:117:48: +Compiling kbpp_e_band_stress.F... +Compiling integrate_kbpp_e_band_stress_ray.F... +Compiling integrate_kbpp_e_band_stress_local_new.F... +Compiling integrate_kbpp_e_band_stress_nonlocal.F... +Compiling integrate_kbpp_e_band_stress_local.F... +Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... +kbpp_band_stress.F:106:27: - 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 117 | 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_stress.F:118:49: + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbpp_band_stress.F:110:27: - 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 ...... - 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 + 110 | 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) -kbpp_e_band_stress.F:336:23: +kbpp_band_stress.F:316:23: - 335 | call iwrite(2,version,1) + 315 | call iwrite(2,version,1) | 2 - 336 | call iwrite(2,ngrid,3) + 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghpp_band.F:123:27: @@ -81522,14 +81535,6 @@ 395 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:472:25: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 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)). kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81538,6 +81543,14 @@ 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) +hghpp_band.F:472:25: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 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)). kbpp_e_band.F:126:49: 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) @@ -81578,6 +81591,29 @@ 405 | 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_stress.F:117:48: + + 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 117 | 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_stress.F:118:49: + + 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 118 | 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_stress.F:336:23: + + 335 | call iwrite(2,version,1) + | 2 + 336 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -82047,6 +82083,14 @@ 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) @@ -82079,14 +82123,6 @@ 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) @@ -82684,6 +82720,13 @@ 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_cpsi_write.F:92:23: + + 91 | call iwrite(6,version,1) + | 2 + 92 | 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) @@ -82699,13 +82742,6 @@ 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) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_write.F:101:23: 91 | call iwrite(6,version,1) @@ -82753,22 +82789,6 @@ 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) @@ -82951,6 +82971,22 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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)). c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -83453,9 +83489,9 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' Compiling band_analysis.F... Compiling orb_pop_borb.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -83528,8 +83564,8 @@ Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' Compiling task_ofpw.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' Compiling ofpw_minimizer.F... @@ -83879,8 +83915,8 @@ Compiling spssb2.F... Compiling dpssb3.F... Compiling spssb3.F... -Compiling dpssb4.F... Compiling spssb4.F... +Compiling dpssb4.F... Compiling dpssb5.F... Compiling spssb5.F... Compiling dpssf.F... @@ -83893,10 +83929,6 @@ Compiling spssf4.F... Compiling dpssf5.F... Compiling spssf5.F... -Compiling drfftb.F... -Compiling srfftb.F... -Compiling drfftf.F... -Compiling srfftf.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -83913,8 +83945,9 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling drffti.F... -Compiling srffti.F... +Compiling drfftb.F... +Compiling srfftb.F... +Compiling drfftf.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -83947,6 +83980,8 @@ 49 | 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 srfftf.F... +Compiling drffti.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -83963,6 +83998,7 @@ 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling srffti.F... dpssb4.F:53:43: 34 | do 103 i=2,ido,2 @@ -83996,6 +84032,9 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling drftb1.F... +Compiling srftb1.F... +Compiling drftf1.F... +Compiling srftf1.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -84004,14 +84043,6 @@ 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf2.F:25:41: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:82:41: 54 | do 103 i=2,ido,2 @@ -84020,14 +84051,6 @@ 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf2.F:26:43: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:83:43: 54 | do 103 i=2,ido,2 @@ -84044,7 +84067,6 @@ 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling srftb1.F... dpssb5.F:85:43: 54 | do 103 i=2,ido,2 @@ -84077,6 +84099,22 @@ 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) +dpssf2.F:25:41: + + 20 | do 103 i=2,ido,2 + | 2 +...... + 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf2.F:26:43: + + 20 | do 103 i=2,ido,2 + | 2 +...... + 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -84221,21 +84259,15 @@ 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 drftf1.F... -Compiling srftf1.F... Compiling drfti1.F... Compiling srfti1.F... Compiling dradb2.F... -dcfti1.F:19:72: - - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:22: - - 18 | if (j.le.4) ntry = ntryh(j) - | ^ -note: 'ntry' was declared here +Compiling sradb2.F... +Compiling dradb3.F... +Compiling sradb3.F... +Compiling dradb4.F... +Compiling sradb4.F... +Compiling dradb5.F... scfti1.F:14:72: 14 | 103 ntry = ntry+2 @@ -84246,10 +84278,19 @@ 12 | 102 ntry = ntryh(j) | ^ note: 'ntry' was declared here -Compiling sradb2.F... -Compiling dradb3.F... -Compiling sradb3.F... -Compiling dradb4.F... +Compiling sradb5.F... +Compiling dradbg.F... +Compiling sradbg.F... +dcfti1.F:19:72: + + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:22: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^ +note: 'ntry' was declared here dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -84266,8 +84307,6 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb4.F... -Compiling dradb5.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -84300,8 +84339,6 @@ 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 sradb5.F... -Compiling dradbg.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -84350,17 +84387,6 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:10: - - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -Compiling sradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -84417,6 +84443,7 @@ 77 | ch(i*2,k,5) = wa4(i*2-1)*dr5 - wa4(i*2)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradf2.F... dradb5.F:78:46: 44 | do i = 1, ((ido - 1)/2) @@ -84425,11 +84452,11 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf2.F... Compiling sradf2.F... -Compiling dradf3.F... Compiling sradf3.F... +Compiling dradf3.F... Compiling dradf4.F... +Compiling sradf4.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -84445,8 +84472,6 @@ 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 sradf4.F... -Compiling dradf5.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -84478,7 +84503,17 @@ 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 sradf5.F... +Compiling dradf5.F... +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:10: + + 14 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here Compiling dradfg.F... dradf4.F:36:44: @@ -84527,6 +84562,8 @@ 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 sradf5.F... +Compiling sradfg.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -84590,7 +84627,6 @@ 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 sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpfft.lock @@ -84624,10 +84660,10 @@ Compiling mfftc1.F... Compiling mfftr1.F... Compiling mcfftr.F... -Compiling mrfftr.F... Compiling pfft1i.F... -Compiling wrkspc2.F... +Compiling mrfftr.F... Compiling pfft1.F... +Compiling wrkspc2.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/pfft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/pfft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpfft.lock @@ -84692,8 +84728,8 @@ Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... -Compiling ana_rdref.F... Compiling ana_rdtop.F... +Compiling ana_rdref.F... Compiling ana_report.F... Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... @@ -84709,21 +84745,6 @@ Compiling ana_xaver.F... Compiling ana_covar.F... Compiling analyz.F... -ana_define.F:90:29: - - 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 90 | 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) -ana_define.F:160:29: - - 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 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) ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -84731,6 +84752,14 @@ 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(*)). +ana_rdtop.F:165:29: + + 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 164 | if(ltop) then + 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(8)). ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -84741,14 +84770,29 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here -ana_rdtop.F:165:29: +ana_pltgrd.F:159:29: - 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) + 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 2 - 164 | if(ltop) then - 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + 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) (REAL(8)/LOGICAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +ana_define.F:90:29: + + 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) + | 2 + 90 | 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) +ana_define.F:160:29: + + 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) + | 2 +...... + 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) ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -84756,14 +84800,6 @@ 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(8)/LOGICAL(8)). -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(8)/REAL(8)). ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -85031,8 +85067,8 @@ Compiling cf_grid.F... Compiling cf_rdtop.F... Compiling cf_uhop.F... -Compiling pme_fft.F... Compiling pme_init.F... +Compiling pme_fft.F... Compiling pme_grid.F... cf_rdgeom.F:162:28: @@ -85298,6 +85334,78 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/space' Compiling sp_init.F... Compiling sp_main.F... +sp_main.F:3870:15: + + 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) + | 2 +...... + 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:3397:7: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3397:23: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:51: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:69: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:2895:7: + + 2880 | + isga(ndxda+1),msa) + | 2 +...... + 2895 | + xs(ndxda+1,1),msa) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:2187:7: + + 2180 | + iwl(indexw,1),mwm,handle_iw) + | 2 +...... + 2187 | + xw(indexw,1,1),mwm,handle_w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:706:43: + + 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) + | 2 +...... + 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:1986:26: + + 1986 | call ga_igop(msp_23,nfold,1,'+') + | 1 +...... + 3585 | call ga_igop(msp_14,nlst,2*npp,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:4070:54: 4057 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) @@ -85393,78 +85501,6 @@ 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3870:15: - - 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) - | 2 -...... - 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:3397:7: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3397:23: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:51: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:69: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:2895:7: - - 2880 | + isga(ndxda+1),msa) - | 2 -...... - 2895 | + xs(ndxda+1,1),msa) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:2187:7: - - 2180 | + iwl(indexw,1),mwm,handle_iw) - | 2 -...... - 2187 | + xw(indexw,1,1),mwm,handle_w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:706:43: - - 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) - | 2 -...... - 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:1986:26: - - 1986 | call ga_igop(msp_23,nfold,1,'+') - | 1 -...... - 3585 | call ga_igop(msp_14,nlst,2*npp,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/space' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libspace.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libspace.a sp_init.o sp_main.o @@ -85477,25 +85513,17 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/drdy' Compiling atsym.F... Compiling drdy.F... -Compiling drdy_input.F... Compiling Input_for_drdy.F... Compiling drdy_synch.F... -Compiling read_drdy_rtdb.F... Compiling ratoms.F... -Compiling rgener.F... Compiling rstat.F... Compiling rpath.F... Compiling rgeom.F... Compiling rgsad.F... Compiling rphwrt.F... -drdy_input.F:113:55: - - 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) - | 2 -...... - 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(8)). +Compiling read_drdy_rtdb.F... +Compiling drdy_input.F... +Compiling rgener.F... Compiling drdy_sort.F... Compiling react.F... Compiling potset_nwchem.F... @@ -85510,21 +85538,38 @@ Compiling rotf.F... Compiling restor.F... Compiling drdy_nwc_get.F... -Compiling saddle.F... Compiling react2.F... +Compiling saddle.F... Compiling setpth.F... Compiling diagf.F... -Compiling pmlqsp.F... -Compiling mxlneq.F... Compiling pmclqa.F... +Compiling mxlneq.F... Compiling path.F... -Compiling pot1.F... +Compiling pmlqsp.F... Compiling path2.F... -Compiling euler.F... +Compiling pot1.F... +drdy_input.F:113:55: + + 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) + | 2 +...... + 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(8)). Compiling pmlqa.F... Compiling dsdt.F... +Compiling euler.F... Compiling rsp.F... Compiling pmcube.F... +Compiling fdiag.F... +Compiling projct.F... +Compiling pythag.F... +Compiling potsp.F... +Compiling getstr.F... +Compiling io.F... +Compiling wfiles.F... +Compiling sumout.F... +Compiling nwc_gen.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -85533,15 +85578,6 @@ 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(8)). -Compiling fdiag.F... -Compiling potsp.F... -Compiling projct.F... -Compiling pythag.F... -Compiling getstr.F... -Compiling io.F... -Compiling sumout.F... -Compiling wfiles.F... -Compiling nwc_gen.F... nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -85568,8 +85604,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/drdy' Making libraries in vscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vscf' -Compiling vscf.F... Compiling vscf_input.F... +Compiling vscf.F... vscf_input.F:75:55: 43 | if (.not. rtdb_put(rtdb,'vscf:ngrid',mt_int,1,ngrid)) @@ -85644,9 +85680,9 @@ Compiling qmmm_lbfgsb.F... Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... +Compiling qmmm_bq.F... Compiling qmmm_main.F... Compiling qmmm_check_forces.F... -Compiling qmmm_bq.F... Compiling qmmm_esp.F... Compiling qmmm_cons.F... Compiling qmmm_geom.F... @@ -85657,17 +85693,9 @@ Compiling mm_utils.F... Compiling qmmm_input.F... Compiling qmmm_pes.F... -Compiling task_qmmm_fep.F... Compiling qmmm_property.F... +Compiling task_qmmm_fep.F... Compiling task_qmmm_abc.F... -qmmm_bq.F:66:34: - - 42 | > mt_dbl,3*n,c)) - | 2 -...... - 66 | > mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -85676,6 +85704,14 @@ 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(8)). +qmmm_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -85689,27 +85725,6 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -qmmm_data.F:111:72: - - 111 | + call errquit(pname//'failed to get bqzone from mm',0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -qmmm_data.F:126:43: - - 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then - | 2 -...... - 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_data.F:127:45: - - 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) - | 2 -...... - 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(8)/REAL(8)). qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -85731,14 +85746,14 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -qmmm_pes.F:112:28: +qmmm_bq.F:66:34: - 104 | + 1,ncycles)) - | 2 + 42 | > mt_dbl,3*n,c)) + | 2 ...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 66 | > mt_int,1,0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -85763,14 +85778,6 @@ 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_check_forces.F:100:56: - - 47 | > mt_int,1,nregion)) - | 2 -...... - 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(8)). task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -85795,58 +85802,30 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -task_qmmm_fep.F:1000:58: +qmmm_check_forces.F:100:56: - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 + 47 | > mt_int,1,nregion)) + | 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(8)/REAL(8)). -task_qmmm_fep.F:326:56: - - 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) | 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: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +task_qmmm_energy.F:1051:32: - 60 | > mt_int,1,nregion)) - | 1 + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 ...... - 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 2 + 1051 | > mt_int,1,nregion)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_fep.F:147:56: +task_qmmm_energy.F:604:54: - 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 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:828:72: - - 828 | tsum = taver*ns - | ^ -Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:791:28: - - 791 | double precision taver - | ^ -note: 'taver' was declared here -task_qmmm_fep.F:903:72: - - 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) - | ^ -Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:786:23: - - 786 | integer in,nf,nf0 - | ^ -note: 'nf0' was declared here + 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(8)/REAL(8)). qmmm_utils.F:105:72: 105 | do i=1,im @@ -85857,38 +85836,22 @@ 101 | integer im | ^ note: 'im' was declared here -task_qmmm_optimize.F:173:32: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 173 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_optimize.F:687:28: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 687 | + 2,rb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_optimize.F:608:58: +qmmm_esp.F:182:36: - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 ...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_cons.F:230:28: + 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmmm_esp.F:605:34: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 ...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 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(8)). task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -85913,38 +85876,103 @@ 295 | call ga_brdcst(msg_qmmm_misc,ostatus, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_esp.F:182:36: +qmmm_data.F:111:72: - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 + 111 | + call errquit(pname//'failed to get bqzone from mm',0) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +qmmm_data.F:126:43: + + 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then + | 2 ...... - 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_esp.F:605:34: + 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_data.F:127:45: - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 + 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) + | 2 ...... - 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(8)). -task_qmmm_energy.F:1051:32: + 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(8)/REAL(8)). +task_qmmm_optimize.F:173:32: - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 1051 | > mt_int,1,nregion)) + 173 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +task_qmmm_optimize.F:687:28: + + 166 | > mt_dbl,1,etol)) + | 2 +...... + 687 | + 2,rb)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_optimize.F:608:58: + + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +...... + 767 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/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(8)/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(8)/LOGICAL(8)). -task_qmmm_energy.F:604:54: +task_qmmm_fep.F:147:56: - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 + 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + | 1 ...... - 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(8)/REAL(8)). + 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:828:72: + + 828 | tsum = taver*ns + | ^ +Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:791:28: + + 791 | double precision taver + | ^ +note: 'taver' was declared here +task_qmmm_fep.F:903:72: + + 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) + | ^ +Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:786:23: + + 786 | integer in,nf,nf0 + | ^ +note: 'nf0' was declared here qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -85988,21 +86016,14 @@ 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] -qmmm_bq_data.fh:27:26: - - 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] -qmmm_bq_data.fh:27:26: - - 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] -qmmm_bq_data.fh:27:26: +qmmm_cons.F:230:28: - 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] + 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(8)/LOGICAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -86093,11 +86114,11 @@ 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] -qmmm_bq_data.fh:27:26: +qmmm_geom.F:703:28: - 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] + 703 | > 0, + | 1 +Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -86108,11 +86129,6 @@ 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] -qmmm_geom.F:703:28: - - 703 | > 0, - | 1 -Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) qmmm_geom.F:82:34: 82 | > mt_int,1,nregion)) @@ -86121,6 +86137,11 @@ 695 | > mt_log,1,update)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_bq_data.fh:27:26: + + 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] qmmm_geom.F:268:39: 268 | call ga_brdcst(msg_qmmm_misc, ofile, @@ -86142,6 +86163,21 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) +qmmm_bq_data.fh:27:26: + + 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] +qmmm_bq_data.fh:27:26: + + 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] +qmmm_bq_data.fh:27:26: + + 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] mm_interface.F:2716:35: 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') @@ -86203,8 +86239,8 @@ Compiling task_qmd.F... Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... -Compiling qmd_geom_store.F... Compiling qmd_gradient.F... +Compiling qmd_geom_store.F... Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... Compiling qmd_write_trj.F... @@ -86215,8 +86251,8 @@ Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... -Compiling qmd_sumno.F... Compiling qmd_gamdev.F... +Compiling qmd_sumno.F... Compiling qmd_fix_momentum.F... Compiling qmd_freeze_inactive.F... Compiling qmd_cavity.F... @@ -86249,14 +86285,6 @@ 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(8)/REAL(8)). -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(8)/LOGICAL(8)). qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -86265,6 +86293,22 @@ 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(8)/REAL(8)). +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(8)/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(8)). qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -86281,22 +86325,14 @@ 129 | 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(8)). -qmd_driver.F:135:55: - - 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 -...... - 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmd_input.F:67:55: +qmd_init.F:86:55: - 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) - | 2 + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 ...... - 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + 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(8)/REAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -86305,14 +86341,6 @@ 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_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(8)). qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -86321,6 +86349,14 @@ 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(8)). +qmd_driver.F:135:55: + + 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 +...... + 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libqmd.lock @@ -86343,14 +86379,6 @@ Compiling et_fock.F... Compiling et_dens_prod.F... Compiling et_omega2_mult.F... -et_calc.F:632:53: - - 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then - | 2 -...... - 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -86367,6 +86395,14 @@ 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +et_calc.F:632:53: + + 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then + | 2 +...... + 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/etrans' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libetrans.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o @@ -86578,7 +86614,6 @@ 890 | if (.not.rtdb_put(rtdb,'tce:qrot',mt_dbl,anumrot,arot)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_tile.F... tce_energy.F:605:15: 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -86596,6 +86631,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +Compiling tce_tile.F... Compiling tce_ao1e.F... Compiling tce_mo1e.F... Compiling tce_ao2e.F... @@ -86633,11 +86669,16 @@ Compiling ddotfile.F... Compiling daxfile.F... Compiling daxpyfile.F... -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling dscalfile.F... +Compiling tce_aod1.F... +Compiling tce_nud1.F... +Compiling tce_mod1.F... +Compiling tce_mod1_offset.F... +Compiling sym_abelian_axis.F... +Compiling tce_mod1_new.F... +Compiling tce_mod1_offset_new.F... +Compiling tce_eom_init.F... +Compiling tce_eom_tidy.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -86648,6 +86689,14 @@ 21 | integer i,j | ^ note: 'j' was declared here +Compiling tce_eom_xdiagon.F... +get_block.F:21:17: + + 21 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_eom_ydiagon.F... +Compiling tce_t1_offset.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -86656,9 +86705,22 @@ 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(8)). -get_block.F:21:17: +Compiling tce_t2_offset.F... +Compiling tce_t3_offset.F... +Compiling tce_t4_offset.F... +tce_mod1_new.F:173:24: - 21 | integer i,j + 89 | if (debugprint) call ga_print(g_aod1) + | 2 +...... + 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_x1_offset.F... +Compiling tce_x2_offset.F... +add_block.F:29:17: + + 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] deletefile.F:131:12: @@ -86671,55 +86733,25 @@ 22 | integer i,j | ^ note: 'j' was declared here -Compiling dscalfile.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -Compiling tce_aod1.F... -Compiling tce_nud1.F... -Compiling tce_mod1.F... -Compiling tce_mod1_offset.F... -Compiling sym_abelian_axis.F... -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... -Compiling tce_t2_offset.F... -Compiling tce_t3_offset.F... -Compiling tce_t4_offset.F... -Compiling tce_x1_offset.F... -Compiling tce_x2_offset.F... Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... -Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... +Compiling tce_y2_offset.F... Compiling tce_y4_offset.F... -Compiling tce_mbpt2.F... Compiling tce_restricted.F... +Compiling tce_mbpt2.F... Compiling tce_hash.F... Compiling get_hash_block.F... Compiling put_hash_block.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... -tce_mod1_new.F:173:24: - - 89 | if (debugprint) call ga_print(g_aod1) - | 2 -...... - 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_t3a_offset.F... Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... -Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... +Compiling tce_ao2e_cholesky_2d.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... Compiling get_block_ind_sf.F... @@ -86729,58 +86761,41 @@ Compiling tce_mo2e_trans.F... Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... +tce_cholesky.F:58:53: + + 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then + | 2 +...... + 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(8)). Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... Compiling tce_restart.F... Compiling tce_restart_triples.F... -Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... +Compiling tce_restart_quadruples.F... Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... -Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... +Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_pp.F... Compiling ao_rdm_write.F... Compiling tce_prop_start.F... -tce_cholesky.F:58:53: - - 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 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(8)). -tce_tile.F:357:72: - - 357 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile.F:68:23: - - 68 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here -Compiling tce_property.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_diagnose_t1.F... +Compiling tce_property.F... Compiling tce_fourindex_driver.F... Compiling tce_fock_create.F... Compiling tce_multipole_create.F... -Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... -Compiling tce_fock_destroy.F... +Compiling tce_reference_check.F... Compiling tce_multipole_destroy.F... +Compiling tce_fock_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... -Compiling tce_create_t4.F... -Compiling tce_create_x1.F... -Compiling tce_create_x2.F... -Compiling tce_create_x3.F... -Compiling tce_create_x4.F... -Compiling tce_create_y1.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -86831,7 +86846,6 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'first_h' was declared here -Compiling tce_create_y2.F... get_block_ind.F:507:72: 507 | key_alpha = second_h @@ -86842,8 +86856,12 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_create_y3.F... -Compiling tce_create_y4.F... +Compiling tce_create_x1.F... +Compiling tce_create_t4.F... +Compiling tce_create_x2.F... +Compiling tce_create_x3.F... +Compiling tce_create_x4.F... +Compiling tce_create_y1.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -86894,9 +86912,6 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_clone_x1.F... -Compiling tce_clone_x2.F... -Compiling tce_clone_x3.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -86905,11 +86920,38 @@ 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(8)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +Compiling tce_create_y2.F... +Compiling tce_create_y3.F... +Compiling tce_create_y4.F... +Compiling tce_clone_x1.F... +Compiling tce_clone_x2.F... +Compiling tce_clone_x3.F... Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... Compiling tce_clone_y2.F... -Compiling tce_clone_y4.F... Compiling tce_clone_y3.F... +Compiling tce_clone_y4.F... +Compiling tce_t1_offset_new.F... +tce_mo2e_zones_4a_disk_ga.F:574:72: + + 574 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga.F:78:34: + + 78 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_t2_offset_new.F... +Compiling tce_t3_offset_new.F... +Compiling tce_t4_offset_new.F... +Compiling tce_x1_offset_new.F... +Compiling tce_x2_offset_new.F... +Compiling tce_x3_offset_new.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -86970,45 +87012,41 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_t1_offset_new.F... -Compiling tce_t2_offset_new.F... -Compiling tce_t3_offset_new.F... -tce_mo2e_zones_4a_disk_ga.F:574:72: +tce_tile.F:357:72: - 574 | key_end(i)=ibuba + 357 | oatiles(1)=nblocks_a | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga.F:78:34: +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile.F:68:23: - 78 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Compiling tce_t4_offset_new.F... -Compiling tce_x1_offset_new.F... -Compiling tce_x2_offset_new.F... -Compiling tce_x3_offset_new.F... + 68 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here Compiling tce_x4_offset_new.F... Compiling tce_y1_offset_new.F... -Compiling tce_y3_offset_new.F... Compiling tce_y2_offset_new.F... +Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... Compiling tce_ccsd_driver.F... Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... -tce_mo2e_zones_4a_disk_ga_chop.F:580:72: - - 580 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:34: - - 84 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here Compiling tce_ccsd_lambda_driver.F... Compiling tce_ccsdt_lambda_driver.F... +Compiling tce_ccsdtq_lambda_driver.F... +Compiling tce_ccsd_response_driver.F... +Compiling tce_ccsdt_response_driver.F... +Compiling tce_ccsdtq_response_driver.F... +Compiling tce_ccsd_symm_polar.F... +Compiling tce_ccsdt_symm_polar.F... +Compiling tce_ccsdtq_symm_polar.F... +Compiling tce_ccsd_lambda_response_driver.F... +Compiling tce_ccsd_asym_polar.F... +Compiling tce_ccsd_hyperpolar.F... +Compiling tce_ao2e_new.F... +Compiling tce_mo2e_new.F... +Compiling tce_tile_new.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -87054,45 +87092,48 @@ 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last | ^ Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_init_new.F... tce_mo2e_offset_intorb.F:471:23: 471 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_ccsdtq_lambda_driver.F... -Compiling tce_diis.F... -Compiling tce_ccsd_response_driver.F... -Compiling tce_ccsdt_response_driver.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -Compiling tce_ccsdtq_response_driver.F... -Compiling tce_diis_tidy.F... -Compiling tce_jacobi_t1.F... -Compiling tce_ccsd_symm_polar.F... -Compiling tce_ccsdt_symm_polar.F... -Compiling tce_ccsdtq_symm_polar.F... -Compiling tce_ccsd_lambda_response_driver.F... -Compiling tce_ccsd_asym_polar.F... -Compiling tce_ccsd_hyperpolar.F... -Compiling tce_jacobi_t2.F... -Compiling tce_ao2e_new.F... -Compiling tce_mo2e_new.F... -Compiling tce_jacobi_t3.F... -Compiling tce_tile_new.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... -Compiling tce_init_new.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... +tce_mo2e_zones_4a_disk_ga_chop.F:580:72: + + 580 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop.F:84:34: + + 84 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... -Compiling tce_jacobi_x1.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling tce_jacobi_x2.F... Compiling tce_ao2e_disk.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_mo2e_hybrid_2eorb_split.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling tce_mo2e_2emet3.F... +Compiling tce_mo2e_2emet3_n5.F... +tce_tile_new.F:112:50: + + 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 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(8)). +Compiling tce_mo2e_2emet4.F... +Compiling tce_mo2e_2emet4_n5.F... +Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... +Compiling cc2_energy.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -87133,72 +87174,11 @@ 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_jacobi_x3.F... -Compiling tce_jacobi_x4.F... -Compiling tce_mo2e_incore_2eorb.F... -tce_tile_new.F:112:50: - - 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 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(8)). -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_jacobi_y1.F... -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... -Compiling tce_jacobi_y4.F... -Compiling tce_mo2e_2emet3.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_mo2e_2emet4.F... -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... -Compiling tce_mo2e_2emet4_n5.F... -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... -Compiling cc2_energy.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... -tce_tile_new.F:451:72: - - 451 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:387:23: - - 387 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... Compiling tce_schmidt.F... -Compiling tensor_read_write.F... -Compiling tce_diis_act.F... -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... -Compiling new4ind_N5_osu.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -tce_init_new.F:602:10: - - 602 | if (rohf) nmo(2) = nmo(1) - | ^ -Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] -tce_init_new.F:42:18: - - 42 | logical rohf - | ^ -note: 'rohf' was declared here -Compiling tce_eom_xguess.F... -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -87209,6 +87189,21 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here +Compiling tensor_read_write.F... +Compiling tce_diis_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_t2a_offset.F... +tce_tile_new.F:451:72: + + 451 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile_new.F:387:23: + + 387 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -87225,16 +87220,23 @@ 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(8)). -tce_tile_new.F:750:72: +Compiling tce_x2a_offset.F... +Compiling new_ga4ind_N5.F... +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling tce_eom_xguess.F... +Compiling new4ind_N5_osu.F... +Compiling tce_eom_yguess.F... +tce_init_new.F:602:10: - 750 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:686:23: + 602 | if (rohf) nmo(2) = nmo(1) + | ^ +Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] +tce_init_new.F:42:18: - 686 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here + 42 | logical rohf + | ^ +note: 'rohf' was declared here tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -87245,6 +87247,7 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling ma_transpose.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -87265,8 +87268,6 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -87282,24 +87283,67 @@ 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: +Compiling tce_diis.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... +Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... +tce_tile_new.F:750:72: - 262 | if(size_4af.le.size_max2) then - | ^ + 750 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile_new.F:686:23: + + 686 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_t3a.F... +tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: + + 753 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: + + 91 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling t2_2_y2.F... +Compiling tce_jacobi_x3a.F... +tce_mo2e_hybrid_2eorb_split.F:262:11: + + 262 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: +tce_mo2e_hybrid_2eorb_split.F:102:33: - 101 | integer size_max1,size_max2,ip_max1,ip_max2 + 102 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: +tce_mo2e_hybrid_2eorb_split.F:262:11: - 262 | if(size_4af.le.size_max2) then - | ^ + 262 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: +tce_mo2e_hybrid_2eorb_split.F:97:41: - 96 | integer key_4af,offset_4af,size_4af + 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: @@ -87322,65 +87366,48 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: +tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: - - 91 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/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/LINUX64/libtce.a -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - - 753 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: +tce_mo2e_zones_4a_disk_ga_act.F:86:34: - 91 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_act.F:738:72: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_act.F:86:34: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: - 86 | integer imaxp12,istart,ibuba,sumx + 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 262 | if(size_4af.le.size_max2) then - | ^ + 262 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_hybrid_2eorb_split.F:102:33: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: - 102 | integer size_max1,size_max2,ip_max1,ip_max2 + 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 262 | if(size_4af.le.size_max2) then - | ^ + 262 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_hybrid_2eorb_split.F:97:41: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: - 97 | integer key_4af,offset_4af,size_4af + 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -Making all in diis2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -87391,19 +87418,28 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/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/LINUX64/libtce.a +echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +Making all in diis2 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... -Compiling tce_jacobi_tr4.F... Compiling tce_jacobi_tr3.F... +Compiling tce_jacobi_tr4.F... Compiling tce_jacobi_lr1.F... Compiling tce_jacobi_lr2.F... Compiling tce_jacobi_lr3.F... Compiling tce_jacobi_lr4.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a @@ -87416,15 +87452,15 @@ Compiling tce_gradient.F... Compiling ccsd_energy.F... Compiling ccsd_left.F... -Compiling ccsd_gradient.F... Compiling ccsd_1pdm_hh_mo.F... +Compiling ccsd_gradient.F... Compiling ccsd_1pdm_pp_mo.F... Compiling ccsd_1pdm_hp_mo.F... Compiling ccsd_1pdm_ph_mo.F... Compiling ccsd_2pdm_hhhh_mo.F... Compiling ccsd_2pdm_hhhp_mo.F... -Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... @@ -87449,10 +87485,15 @@ Compiling zvec_x_b_d_b.F... Compiling zvec_x_b_e_a.F... Compiling zvec_x_b_e_b.F... -Compiling zvec_x_b_f.F... Compiling zvec_x_c_a.F... +Compiling zvec_x_b_f.F... Compiling zvec_x_c_b.F... Compiling ccsd_zvec.F... +Compiling wdm_hh_mo_a.F... +Compiling wdm_hh_mo_b_a_a.F... +Compiling wdm_hh_mo_b_a_b.F... +Compiling wdm_hh_mo_b_b_a.F... +Compiling wdm_hh_mo_b_b_b.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87469,11 +87510,6 @@ 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(8)). -Compiling wdm_hh_mo_a.F... -Compiling wdm_hh_mo_b_a_a.F... -Compiling wdm_hh_mo_b_a_b.F... -Compiling wdm_hh_mo_b_b_a.F... -Compiling wdm_hh_mo_b_b_b.F... Compiling wdm_hh_mo_c_a.F... Compiling wdm_hh_mo_c_b_a.F... Compiling wdm_hh_mo_c_b_b.F... @@ -87482,8 +87518,8 @@ Compiling wdm_hh_mo_c_d.F... Compiling wdm_hh_mo_c_e_a.F... Compiling wdm_hh_mo_c_e_b.F... -Compiling wdm_hh_mo_c_f_a.F... Compiling wdm_hh_mo_c_f_b.F... +Compiling wdm_hh_mo_c_f_a.F... Compiling wdm_hh_mo_d.F... Compiling wdm_hp_mo_a.F... Compiling wdm_hp_mo_b_a_a.F... @@ -87518,20 +87554,20 @@ Compiling tce_dens_hppp_offset.F... Compiling tce_dens_pphh_offset.F... Compiling tce_dens_pphp_offset.F... -Compiling tce_dens_pppp_offset.F... Compiling tce_zvec_x1_offset.F... +Compiling tce_dens_pppp_offset.F... Compiling tce_2pdm_offset.F... Compiling put_2pdm_hhhh.F... -Compiling put_2pdm_hhhp.F... Compiling put_2pdm_hhpp.F... +Compiling put_2pdm_hhhp.F... Compiling put_2pdm_hphh.F... Compiling put_2pdm_hphp.F... Compiling put_2pdm_hppp.F... Compiling put_2pdm_pphh.F... Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... -Compiling tce_1pdm_offset.F... Compiling put_1pdm_hh.F... +Compiling tce_1pdm_offset.F... Compiling put_1pdm_hp.F... Compiling put_1pdm_ph.F... Compiling put_1pdm_ph_2.F... @@ -87546,7 +87582,22 @@ Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... Compiling btrans2.F... +Compiling eomccsd_left.F... +Compiling eomccsd_gradients.F... Compiling eomccsd_energy.F... +Compiling eomccsd_1pdm_hh_mo.F... +Compiling eomccsd_1pdm_pp_mo.F... +Compiling tce_eomccsd_1prdm.F... +Compiling eomccsd_2pdm_hhhp_mo.F... +Compiling eomccsd_2pdm_hhhh_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... +Compiling eomccsd_2pdm_pphp_mo.F... +Compiling eomccsd_2pdm_pppp_mo.F... +Compiling eomccsd_z1.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -87555,6 +87606,9 @@ 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(8)). +Compiling eomccsd_z2.F... +Compiling eomccsd_2pdm_pphh_zvec_mo.F... +Compiling eomccsd_1pdm_hp_mo.F... eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -87575,28 +87629,8 @@ 26 | double precision cpu, wall | ^ note: 'wall' declared here -Compiling eomccsd_left.F... -Compiling eomccsd_gradients.F... -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... -Compiling eomccsd_2pdm_hphp_mo.F... -Compiling eomccsd_2pdm_hppp_mo.F... -Compiling eomccsd_2pdm_pphh_mo.F... -Compiling eomccsd_2pdm_pphp_mo.F... -Compiling eomccsd_2pdm_pppp_mo.F... -Compiling eomccsd_z1.F... -Compiling eomccsd_z2.F... -Compiling eomccsd_2pdm_pphh_zvec_mo.F... -Compiling eomccsd_1pdm_hp_mo.F... Compiling eomccsd_1pdm_ph_mo.F... Compiling eomccsd_x1_grad.F... -Compiling eomccsd_x2_grad.F... -Compiling tce_eom_xdiagon_grad.F... eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -87617,6 +87651,8 @@ 37 | double precision cpu, wall | ^ note: 'wall' declared here +Compiling eomccsd_x2_grad.F... +Compiling tce_eom_xdiagon_grad.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -87738,24 +87774,24 @@ Compiling ccsd_t_pstat.F... Compiling ccsd_t_dot.F... Compiling ccsd_t_neword.F... -ccsd2_q.F:55:72: +ccsdt2_q.F:77:72: - 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) + 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_q.F:32:21: +ccsdt2_q.F:42:21: - 32 | integer k_right,l_right + 42 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsdt2_q.F:77:72: +ccsd2_q.F:55:72: - 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) + 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:42:21: +ccsd2_q.F:32:21: - 42 | integer k_right,l_right + 32 | integer k_right,l_right | ^ note: 'k_right' declared here ccsd_t_restart.F:82:21: @@ -87774,14 +87810,14 @@ 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(8)). -ccsd2_q.F:58:72: +ccsdt2_q.F:83:72: - 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) + 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_q.F:33:20: +ccsdt2_q.F:43:20: - 33 | integer k_left,l_left + 43 | integer k_left,l_left | ^ note: 'k_left' declared here ccsd2_t.F:75:72: @@ -87804,14 +87840,14 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here -ccsdt2_q.F:83:72: +ccsd2_q.F:58:72: - 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) + 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:43:20: +ccsd2_q.F:33:20: - 43 | integer k_left,l_left + 33 | integer k_left,l_left | ^ note: 'k_left' declared here cr_qcisd_t.F:260:72: @@ -87886,6 +87922,27 @@ Compiling cr_eomccsd_t_n2_1_7.F... Compiling cr_eomccsd_t_n2_1_7_1.F... Compiling offset_cr_eomccsd_t_n2_1_7_1.F... +Compiling cr_eomccsd_t_n2_1_7_2.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) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +cr_eomccsd_t.F:83:21: + + 83 | integer k_right,l_right !r0*M3(T1,T2) + | ^ +note: 'k_right' declared here +cr_eomccsd_t.F:279:72: + + 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] +cr_eomccsd_t.F:85:20: + + 85 | integer k_left,l_left + | ^ +note: 'k_left' declared here 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) @@ -87906,30 +87963,9 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -Compiling cr_eomccsd_t_n2_1_7_2.F... Compiling cr_eomccsd_t_n2_1_8.F... Compiling cr_eomccsd_t_n2_1_8_1.F... Compiling offset_cr_eomccsd_t_n2_1_8_1.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) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t.F:83:21: - - 83 | integer k_right,l_right !r0*M3(T1,T2) - | ^ -note: 'k_right' declared here -cr_eomccsd_t.F:279:72: - - 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t.F:85:20: - - 85 | integer k_left,l_left - | ^ -note: 'k_left' declared here Compiling cr_eomccsd_t_n2_1_8_2.F... Compiling cr_eomccsd_t_n2_1_9.F... Compiling cr_eomccsd_t_n2_2.F... @@ -87975,8 +88011,8 @@ Compiling cr_eomccsd_t_n2_5.F... Compiling cr_eomccsd_t_n2_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_1.F... -Compiling cr_eomccsd_t_n2_5_2.F... Compiling cr_eomccsd_t_n2_5_2_1.F... +Compiling cr_eomccsd_t_n2_5_2.F... Compiling offset_cr_eomccsd_t_n2_5_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2.F... Compiling cr_eomccsd_t_n2_5_2_2_1.F... @@ -87988,8 +88024,8 @@ Compiling offset_cr_eomccsd_t_n2_5_3_1.F... Compiling cr_eomccsd_t_n2_5_3_2.F... Compiling cr_eomccsd_t_n2_5_4.F... -Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling offset_cr_eomccsd_t_n2_5_4_1.F... +Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4_2.F... Compiling cr_eomccsd_t_n2_5_5.F... Compiling cr_eomccsd_t_n2_5_5_1.F... @@ -88012,44 +88048,44 @@ Compiling cr_ccsd_t_N_6dts.F... Compiling cr_ccsd_t_E_6dts.F... Compiling cr_eomccsd_t_6dts_d4d5_parallel.F... -cr_eomccsd_t_6dts.F:280:72: +cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: - 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:95:21: +cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: - 95 | integer k_right,l_right !r0*M3(T1,T2) + 91 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here -cr_eomccsd_t_6dts.F:294:72: +cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: - 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:97:20: +cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: - 97 | integer k_left,l_left + 93 | integer k_left,l_left | ^ note: 'k_left' declared here -cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: +cr_eomccsd_t_6dts.F:280:72: - 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: +cr_eomccsd_t_6dts.F:95:21: - 91 | integer k_right,l_right !r0*M3(T1,T2) + 95 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here -cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: +cr_eomccsd_t_6dts.F:294:72: - 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: +cr_eomccsd_t_6dts.F:97:20: - 93 | integer k_left,l_left + 97 | integer k_left,l_left | ^ note: 'k_left' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cr-eomccsd_t' @@ -88130,51 +88166,11 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb2.F:295:72: - - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:82:22: - - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) - | ^ -note: 'k_right1' declared here -emb2.F:308:72: - - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:22: - - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) - | ^ -note: 'k_right2' declared here -emb2.F:317:72: - - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:19: - - 81 | integer k_den,l_den - | ^ -note: 'k_den' declared here -emb2.F:313:72: - - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] emb1.F:288:72: 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:92:20: - - 92 | integer k_den0,l_den0 - | ^ -note: 'k_den0' declared here emb1.F:80:22: 80 | integer k_right1,l_right1 !r0*M3(T1,T2) @@ -88190,16 +88186,6 @@ 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb2.F:326:72: - - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:20: - - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe - | ^ -note: 'k_c2vs' declared here emb1.F:312:72: 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88220,16 +88206,6 @@ 89 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb2.F:341:72: - - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:25: - - 131 | integer l_c1v,k_c1v - | ^ -note: 'k_c1v' declared here emb1.F:321:72: 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88250,6 +88226,66 @@ 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here +emb2.F:295:72: + + 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] +emb2.F:82:22: + + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + | ^ +note: 'k_right1' declared here +emb2.F:308:72: + + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right2' is used uninitialized [-Wuninitialized] +emb2.F:83:22: + + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + | ^ +note: 'k_right2' declared here +emb2.F:317:72: + + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den' is used uninitialized [-Wuninitialized] +emb2.F:81:19: + + 81 | integer k_den,l_den + | ^ +note: 'k_den' declared here +emb2.F:313:72: + + 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] +emb2.F:92:20: + + 92 | integer k_den0,l_den0 + | ^ +note: 'k_den0' declared here +emb2.F:326:72: + + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] +emb2.F:129:20: + + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + | ^ +note: 'k_c2vs' declared here +emb2.F:341:72: + + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_c1v' is used uninitialized [-Wuninitialized] +emb2.F:131:25: + + 131 | integer l_c1v,k_c1v + | ^ +note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/emb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/emb' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -88491,42 +88527,42 @@ Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... -cr_eomccsd_tasim.F:261:72: +cr_eomccsd_t_act.F:253:72: - 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:84:21: +cr_eomccsd_t_act.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here -cr_eomccsd_tasim.F:267:72: +cr_eomccsd_t_act.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:86:20: +cr_eomccsd_t_act.F:86:20: 86 | integer k_left,l_left | ^ note: 'k_left' declared here -cr_eomccsd_t_act.F:253:72: +cr_eomccsd_tasim.F:261:72: - 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:84:21: +cr_eomccsd_tasim.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here -cr_eomccsd_t_act.F:267:72: +cr_eomccsd_tasim.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:86:20: +cr_eomccsd_tasim.F:86:20: 86 | integer k_left,l_left | ^ @@ -88685,8 +88721,8 @@ Compiling ccsdt_t3_2_5.F... Compiling ccsdt_t3_3.F... Compiling ccsdt_t3_3_1.F... -Compiling OFFSET_ccsdt_t3_3_1.F... Compiling ccsdt_t3_3_2.F... +Compiling OFFSET_ccsdt_t3_3_1.F... Compiling ccsdt_t3_3_2_1.F... Compiling OFFSET_ccsdt_t3_3_2_1.F... Compiling ccsdt_t3_3_2_2.F... @@ -88698,8 +88734,8 @@ Compiling ccsdt_t3_4_2.F... Compiling ccsdt_t3_4_3.F... Compiling ccsdt_t3_5.F... -Compiling ccsdt_t3_5_1.F... Compiling OFFSET_ccsdt_t3_5_1.F... +Compiling ccsdt_t3_5_1.F... Compiling ccsdt_t3_5_2.F... Compiling ccsdt_t3_5_2_1.F... Compiling OFFSET_ccsdt_t3_5_2_1.F... @@ -88708,8 +88744,8 @@ Compiling ccsdt_t3_6.F... Compiling ccsdt_t3_6_1.F... Compiling OFFSET_ccsdt_t3_6_1.F... -Compiling ccsdt_t3_6_2.F... Compiling ccsdt_t3_6_3.F... +Compiling ccsdt_t3_6_2.F... Compiling ccsdt_t3_7.F... Compiling ccsdt_t3_8.F... Compiling ccsdt_t3_8_1.F... @@ -88733,8 +88769,8 @@ Compiling ccsdt_t3_8_4.F... Compiling ccsdt_t3_8_5.F... Compiling ccsdt_t3_8_5_1.F... -Compiling ccsdt_t3_9.F... Compiling OFFSET_ccsdt_t3_8_5_1.F... +Compiling ccsdt_t3_9.F... Compiling ccsdt_t3_9_1.F... Compiling OFFSET_ccsdt_t3_9_1.F... Compiling ccsdt_t3a_1.F... @@ -88750,9 +88786,9 @@ Compiling ccsdt_t3a_1_2_3.F... Compiling ccsdt_t3a_1_3.F... Compiling ccsdt_t3a_1_3_1.F... +Compiling ccsdt_t3a_1_3_2.F... Compiling OFFSET_ccsdt_t3a_1_3_1.F... Compiling ccsdt_t3a_1_4.F... -Compiling ccsdt_t3a_1_3_2.F... Compiling ccsdt_t3a_1_4_1.F... Compiling OFFSET_ccsdt_t3a_1_4_1.F... Compiling ccsdt_t3a_1_4_2.F... @@ -88761,8 +88797,8 @@ Compiling OFFSET_ccsdt_t3a_1_5_1.F... Compiling ccsdt_t3a_1_5_2.F... Compiling ccsdt_t3a_1_6.F... -Compiling ccsdt_t3a_1_7.F... Compiling ccsdt_t3a_2.F... +Compiling ccsdt_t3a_1_7.F... Compiling ccsdt_t3a_2_1.F... Compiling OFFSET_ccsdt_t3a_2_1.F... Compiling ccsdt_t3a_2_2.F... @@ -88820,9 +88856,9 @@ Compiling OFFSET_ccsdt_t3a_8_3_1.F... Compiling ccsdt_t3a_8_3_2.F... Compiling ccsdt_t3a_8_4.F... -Compiling ccsdt_t3a_8_5.F... Compiling ccsdt_t3a_8_5_1.F... Compiling OFFSET_ccsdt_t3a_8_5_1.F... +Compiling ccsdt_t3a_8_5.F... Compiling ccsdt_t3a_9.F... Compiling ccsdt_t3a_9_1.F... Compiling OFFSET_ccsdt_t3a_9_1.F... @@ -88929,10 +88965,10 @@ Compiling ccsdt_lambda1_8_1.F... Compiling OFFSET_ccsdt_lambda1_8_1.F... Compiling ccsdt_lambda1_8_2.F... -Compiling ccsdt_lambda1_8_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_1.F... -Compiling ccsdt_lambda1_8_2_2.F... +Compiling ccsdt_lambda1_8_2_1.F... Compiling ccsdt_lambda1_8_2_2_1.F... +Compiling ccsdt_lambda1_8_2_2.F... Compiling OFFSET_ccsdt_lambda1_8_2_2_1.F... Compiling ccsdt_lambda1_8_2_2_2.F... Compiling ccsdt_lambda1_8_2_2_2_1.F... @@ -88973,8 +89009,8 @@ Compiling ccsdt_lambda1_8_6_3.F... Compiling ccsdt_lambda1_8_7.F... Compiling ccsdt_lambda1_8_7_1.F... -Compiling OFFSET_ccsdt_lambda1_8_7_1.F... Compiling ccsdt_lambda1_8_7_2.F... +Compiling OFFSET_ccsdt_lambda1_8_7_1.F... Compiling ccsdt_lambda1_8_7_3.F... Compiling ccsdt_lambda1_8_8.F... Compiling ccsdt_lambda1_8_9.F... @@ -89013,11 +89049,11 @@ Compiling ccsdt_lambda1_9_5.F... Compiling ccsdt_lambda1_9_5_1.F... Compiling OFFSET_ccsdt_lambda1_9_5_1.F... -Compiling ccsdt_lambda1_9_5_2.F... Compiling ccsdt_lambda1_9_5_2_1.F... -Compiling OFFSET_ccsdt_lambda1_9_5_2_1.F... Compiling ccsdt_lambda1_9_5_2_2.F... +Compiling OFFSET_ccsdt_lambda1_9_5_2_1.F... Compiling ccsdt_lambda1_9_6.F... +Compiling ccsdt_lambda1_9_5_2.F... Compiling ccsdt_lambda1_9_6_1.F... Compiling OFFSET_ccsdt_lambda1_9_6_1.F... Compiling ccsdt_lambda1_10.F... @@ -89044,8 +89080,8 @@ Compiling OFFSET_ccsdt_lambda1_14_1.F... Compiling ccsdt_lambda1_14_2.F... Compiling ccsdt_lambda1_14_3.F... -Compiling ccsdt_lambda1_14_3_1.F... Compiling OFFSET_ccsdt_lambda1_14_3_1.F... +Compiling ccsdt_lambda1_14_3_1.F... Compiling ccsdt_lambda1_14_3_2.F... Compiling ccsdt_lambda1_14_3_3.F... Compiling ccsdt_lambda1_14_3_3_1.F... @@ -89077,9 +89113,9 @@ Compiling OFFSET_ccsdt_lambda1_14_9_1_1.F... Compiling ccsdt_lambda1_15.F... Compiling ccsdt_lambda1_15_1.F... -Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_2.F... Compiling ccsdt_lambda1_15_3.F... +Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_3_1.F... Compiling OFFSET_ccsdt_lambda1_15_3_1.F... Compiling ccsdt_lambda1_15_4.F... @@ -89167,8 +89203,8 @@ Compiling OFFSET_ccsdt_lambda2_5_2_1.F... Compiling ccsdt_lambda2_5_2_2.F... Compiling ccsdt_lambda2_5_3.F... -Compiling ccsdt_lambda2_5_4.F... Compiling ccsdt_lambda2_6.F... +Compiling ccsdt_lambda2_5_4.F... Compiling ccsdt_lambda2_6_1.F... Compiling OFFSET_ccsdt_lambda2_6_1.F... Compiling ccsdt_lambda2_6_2.F... @@ -89305,8 +89341,8 @@ Compiling ccsdt_lambda2_23_2.F... Compiling ccsdt_lambda2_23_2_1.F... Compiling OFFSET_ccsdt_lambda2_23_2_1.F... -Compiling ccsdt_lambda2_23_2_2.F... Compiling ccsdt_lambda2_23_3.F... +Compiling ccsdt_lambda2_23_2_2.F... Compiling ccsdt_lambda2_23_3_1.F... Compiling OFFSET_ccsdt_lambda2_23_3_1.F... Compiling ccsdt_lambda2_24.F... @@ -89410,16 +89446,16 @@ Compiling eomccsdt_density1_5_5_1.F... Compiling eomccsdt_density1_5_5_2.F... Compiling eomccsdt_density1_5_5_3.F... -Compiling eomccsdt_density1_5_5.F... Compiling eomccsdt_density1_5_6_1.F... +Compiling eomccsdt_density1_5_5.F... Compiling eomccsdt_density1_5_6_2.F... Compiling eomccsdt_density1_5_6.F... Compiling eomccsdt_density1_5_7_1.F... Compiling eomccsdt_density1_5_7.F... Compiling eomccsdt_density1_5_8_1.F... Compiling eomccsdt_density1_5_8_2.F... -Compiling eomccsdt_density1_5_8_3.F... Compiling eomccsdt_density1_5_8.F... +Compiling eomccsdt_density1_5_8_3.F... Compiling eomccsdt_density1_5_9_1.F... Compiling eomccsdt_density1_5_9_2.F... Compiling eomccsdt_density1_5_9.F... @@ -89438,8 +89474,8 @@ Compiling eomccsdt_x2a_all12.F... Compiling eomccsdt_x2a_all15.F... Compiling eomccsdt_x2a_all18.F... -Compiling eomccsdt_x2a_all3.F... Compiling eomccsdt_x2a_all6.F... +Compiling eomccsdt_x2a_all3.F... Compiling eomccsdt_x2a_all9.F... Compiling eomccsdt_x2_all12.F... Compiling eomccsdt_x2_all15.F... @@ -89622,8 +89658,8 @@ Compiling alpha_2_5_9_1.F... Compiling alpha_2_5_9.F... Compiling alpha_2_5.F... -Compiling alpha_2_6_1_1.F... Compiling alpha_2_6_1.F... +Compiling alpha_2_6_1_1.F... Compiling alpha_2_6.F... Compiling alpha_2_7_1_1.F... Compiling alpha_2_7_1_2_1.F... @@ -89651,8 +89687,8 @@ Compiling alpha_2_8_2.F... Compiling alpha_2_8_3_1.F... Compiling alpha_2_8_3.F... -Compiling alpha_2_8_4_1_1.F... Compiling alpha_2_8_4_1_2_1.F... +Compiling alpha_2_8_4_1_1.F... Compiling alpha_2_8_4_1_2.F... Compiling alpha_2_8_4_1.F... Compiling alpha_2_8_4_2_1.F... @@ -89666,8 +89702,8 @@ Compiling alpha_2_8_4_5_1_1.F... Compiling alpha_2_8_4_5_1.F... Compiling alpha_2_8_4_5.F... -Compiling alpha_2_8_4.F... Compiling alpha_2_8_5_1_1.F... +Compiling alpha_2_8_4.F... Compiling alpha_2_8_5_1.F... Compiling alpha_2_8_5_2_1.F... Compiling alpha_2_8_5_2.F... @@ -89682,8 +89718,8 @@ Compiling alpha_2_8_6_4.F... Compiling alpha_2_8_6.F... Compiling alpha_2_8_7_1_1.F... -Compiling alpha_2_8_7_1.F... Compiling alpha_2_8_7.F... +Compiling alpha_2_8_7_1.F... Compiling alpha_2_8_8_1_1.F... Compiling alpha_2_8_8_1.F... Compiling alpha_2_8_8.F... @@ -89702,8 +89738,8 @@ Compiling offset_alpha_1_2_1.F... Compiling offset_alpha_1_3_1.F... Compiling offset_alpha_1_4_1.F... -Compiling offset_alpha_2_1_1.F... Compiling offset_alpha_2_2_1_1.F... +Compiling offset_alpha_2_1_1.F... Compiling offset_alpha_2_2_1.F... Compiling offset_alpha_2_2_2_1.F... Compiling offset_alpha_2_2_3_1.F... @@ -89777,8 +89813,8 @@ Compiling offset_alpha_2_8_3_1.F... Compiling offset_alpha_2_8_4_1_1.F... Compiling offset_alpha_2_8_4_1_2_1.F... -Compiling offset_alpha_2_8_4_1.F... Compiling offset_alpha_2_8_4_2_1.F... +Compiling offset_alpha_2_8_4_1.F... Compiling offset_alpha_2_8_4_3_1.F... Compiling offset_alpha_2_8_4_3_2_1.F... Compiling offset_alpha_2_8_4_4_1.F... @@ -89794,8 +89830,8 @@ Compiling offset_alpha_2_8_6_4_1.F... Compiling offset_alpha_2_8_7_1_1.F... Compiling offset_alpha_2_8_7_1.F... -Compiling offset_alpha_2_8_8_1_1.F... Compiling offset_alpha_2_8_8_1.F... +Compiling offset_alpha_2_8_8_1_1.F... Compiling offset_dip_r_1_1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_alpha' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_alpha' @@ -89867,10 +89903,10 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/response' Making all in mrcc make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' -Compiling tce_mrcc_input.F... Making all in include -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' +Compiling tce_mrcc_input.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' tce_mrcc_input.F:127:55: 87 | if (.not.rtdb_put(rtdb,'mrcc:usescffermiv',mt_log,1,.true.)) @@ -89901,6 +89937,7 @@ Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... +Compiling tce_mrcc_diis.F... tce_subnxtask.F:85:72: 85 | end @@ -89911,33 +89948,13 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here -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_jacobi_t2.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... -tce_mrcc_tile.F:180:50: - - 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 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(8)). -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... -Compiling new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -89959,22 +89976,25 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -tce_mrcc_heff.F:1274:58: +Compiling tce_mrcc_c1.F... +Compiling tce_mrcc_c1_offset.F... +Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... +tce_mrcc_tile.F:180:50: - 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) - | 2 + 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 ...... - 1274 | if (.not.rtdb_get(rtdb,'mrcc:rootmuc'//ds,mt_dbl,1,dvalue)) - | 1 + 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(8)). -tce_mrcc_heff.F:1454:46: - - 1224 | call ga_brdcst(Msg_Vec_EVal+21,dbl_mb(k_sqc), - | 2 -...... - 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(8)/REAL(8)). +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... +Compiling new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -90005,6 +90025,22 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here +tce_mrcc_heff.F:1274:58: + + 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) + | 2 +...... + 1274 | if (.not.rtdb_get(rtdb,'mrcc:rootmuc'//ds,mt_dbl,1,dvalue)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +tce_mrcc_heff.F:1454:46: + + 1224 | call ga_brdcst(Msg_Vec_EVal+21,dbl_mb(k_sqc), + | 2 +...... + 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(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' Making all in ccsd @@ -90020,14 +90056,6 @@ | ^ note: 'nblocks_a' was declared here make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' -Compiling mr_ccsd_e.F... -Compiling mr_ccsd_t1.F... -Compiling mr_ccsd_t2.F... -Compiling mr_ccsd_dcl.F... -Compiling T2_C2_1.F... -Compiling T2_C2.F... -Compiling T2_pg_C2_1.F... -Compiling T2_pg_C2.F... tce_mrcc_heff.F:1621:28: 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN @@ -90038,6 +90066,14 @@ 1506 | INTEGER count | ^ note: 'count' was declared here +Compiling mr_ccsd_e.F... +Compiling mr_ccsd_t1.F... +Compiling mr_ccsd_t2.F... +Compiling mr_ccsd_dcl.F... +Compiling T2_C2_1.F... +Compiling T2_C2.F... +Compiling T2_pg_C2_1.F... +Compiling T2_pg_C2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' @@ -90497,9 +90533,9 @@ Compiling qmr_real.F... Compiling qmr_complex.F... Compiling matvecReal.F... +Compiling t2.F... Compiling matvecComplex.F... Compiling dimqm_EqmE.F... -Compiling t2.F... Compiling pphilo.F... Compiling dimqm_fldpot.F... Compiling dimqm_EqmN.F... @@ -90508,13 +90544,21 @@ Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... -Compiling dimqm_printAtoms.F... Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... +Compiling dimqm_printAtoms.F... Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... Compiling seeded_qmr_real_augment.F... Compiling dimqm_tidy.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(8)/REAL(8)). Compiling qmr_seed_complex.F... Compiling seeded_qmr_complex.F... Compiling dimqm_broadcast.F... @@ -90524,39 +90568,6 @@ Compiling dim_tabcd.F... Compiling dim_eval_fnl.F... Compiling dim_grid_quadv0.F... -Compiling dim_grid_quadv0b.F... -Compiling dim_grid_quadv0a.F... -dimqm_input.F:159:55: - - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmr_complex.F:215:41: - - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 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_seeding.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(8)/REAL(8)). -matvecComplex.F:63:62: - - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 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(8)/REAL(8)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -90586,37 +90597,13 @@ 244 | $ call errquit("dimqm_main: can't free l_muold", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling dim_grid_quadv0a.F... dimqm_main.F:246:72: 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -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(8)/REAL(8)). -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(8)/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(8)). -Compiling dimqm_rohf.F... -Compiling dimqm_util.F... +Compiling dim_grid_quadv0b.F... dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -90641,6 +90628,42 @@ 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_rohf.F... +dimqm_input.F:159:55: + + 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dimqm_seeding.F... +Compiling dimqm_util.F... +Compiling dimqm_addop_uhf.F... +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(8)/LOGICAL(8)). +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(8)). +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(8)/CHARACTER(*)). qmr_seed_real.F:188:37: 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) @@ -90673,6 +90696,14 @@ 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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(8)). seeded_qmr_real_augment.F:342:49: 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) @@ -90681,7 +90712,21 @@ 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(8)/REAL(8)). -Compiling dimqm_addop_uhf.F... +qmr_complex.F:215:41: + + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 +...... + 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)). +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(8)/REAL(8)). dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) @@ -90690,70 +90735,13 @@ 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -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(8)). -dimqm_addop.F:294:63: - - 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 294 | if(.not.rtdb_get(dimqm_rtdb,'dimpar:coords', mt_dbl, i3, dimxyz)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -dimqm_addop.F:333:48: - - 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 333 | $ mt_dbl, i3, muold(:,:,1))) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -dimqm_addop.F:351:45: - - 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 351 | $ mt_dbl, i3, muold(:,:,2))) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -dimqm_addop.F:581:33: - - 576 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 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) -dimqm_addop.F:582:33: - - 577 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 582 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_addop.F:598:33: - - 576 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 598 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop.F:599:33: +matvecComplex.F:63:62: - 577 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 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) + 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 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(8)/REAL(8)). seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -90777,22 +90765,6 @@ 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(8)/LOGICAL(8)). -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)) @@ -90806,14 +90778,14 @@ 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: +dimqm_lclfld.F:199:21: - 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) - | 2 + 81 | call ga_zero(g_dipel_i) + | 2 ...... - 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 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) dimqm_addop_uhf.F:454:33: 449 | $ g_dcv, 1, nbf, 1, nbf, @@ -90878,6 +90850,70 @@ 999 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dimqm_addop.F:294:63: + + 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) + | 2 +...... + 294 | if(.not.rtdb_get(dimqm_rtdb,'dimpar:coords', mt_dbl, i3, dimxyz)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +dimqm_addop.F:333:48: + + 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) + | 2 +...... + 333 | $ mt_dbl, i3, muold(:,:,1))) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +dimqm_addop.F:351:45: + + 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) + | 2 +...... + 351 | $ mt_dbl, i3, muold(:,:,2))) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +dimqm_addop.F:581:33: + + 576 | $ g_dcv, 1, nbf, 1, nbf, + | 2 +...... + 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) +dimqm_addop.F:582:33: + + 577 | $ g_movecs, 1, nbf, 1, nclosed, + | 2 +...... + 582 | $ g_tmp1, 1, nbf, 1, nclosed, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dimqm_addop.F:598:33: + + 576 | $ g_dcv, 1, nbf, 1, nbf, + | 2 +...... + 598 | $ g_movecs, voff, nmo, 1, nbf, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_addop.F:599:33: + + 577 | $ g_movecs, 1, nbf, 1, nclosed, + | 2 +...... + 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) +dimqm_rohf.F:136:59: + + 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) + | 2 +...... + 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/dimqm' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdimqm.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdimqm.a dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o @@ -90926,12 +90962,12 @@ Making libraries in gwmol make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' Compiling gwmol.F... -Compiling ga_chol_inv_seq.F... Compiling gw_input.F... +Compiling ga_chol_inv_seq.F... Compiling gw_defaults.F... -Compiling gw_init.F... Compiling gw_finalize.F... Compiling gw_memory.F... +Compiling gw_init.F... Compiling gw_vxc.F... Compiling gw_donewton.F... Compiling gw_cdgw.F... @@ -91005,6 +91041,21 @@ 173 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +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(8)). +gw_analytic_newton.F:104:28: + + 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 + 104 | call ga_brdcst(1038,clusters, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_analytic_graph.F:141:32: 128 | call ga_brdcst(1038,converged,logs,0) @@ -91013,14 +91064,14 @@ 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(8)). -gw_cdgw_graph.F:200:32: +gw_analytic_newton.F:204:32: - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 + 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 ...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + 204 | call ga_brdcst(1038,lvars,2*logs,0) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -91029,13 +91080,6 @@ 83 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_analytic_newton.F:104:28: - - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 104 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_init.F:325:34: 165 | call int_init(pars%rtdb, 1, cd_bas_han) @@ -91044,19 +91088,11 @@ 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_analytic_newton.F:204:32: - - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 204 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling gw_ri_init.F... Compiling gw_invdiag.F... +Compiling gw_analytic_sigmac.F... Compiling gw_tools.F... Compiling gw_analytic_wmn.F... -Compiling gw_analytic_sigmac.F... Compiling gw_analytic_addrpa.F... Compiling gw_analytic_ovscale.F... Compiling gw_analytic_rpa.F... @@ -91172,10 +91208,10 @@ ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -Compiling yscal.F... +Compiling ygemm.F... Compiling ycopy.F... +Compiling yscal.F... Compiling ydot.F... -Compiling ygemm.F... Compiling ygemv.F... Compiling iyamax.F... Compiling ygesv.F... @@ -91189,10 +91225,10 @@ Compiling yrot.F... Compiling ylaset.F... Compiling yswap.F... -Compiling ygebak.F... Compiling ygebal.F... -Compiling ynrm2.F... +Compiling ygebak.F... Compiling ylacpy.F... +Compiling ynrm2.F... Compiling ylascl.F... Compiling ylange.F... Compiling ytrevc.F... @@ -91202,26 +91238,26 @@ Compiling ysterf.F... Compiling ylarnv.F... Compiling ylagtf.F... +Compiling yasum.F... Compiling ylagts.F... Compiling ypotri.F... -Compiling yasum.F... Compiling ypotrf.F... Compiling ysygv.F... Compiling ygeev.F... Compiling ygeevx.F... -Compiling ygels.F... Compiling ygelss.F... +Compiling ygels.F... Compiling ygtsv.F... Compiling ypftrf.F... Compiling ypftri.F... -Compiling ytfsm.F... -Compiling ygetrf.F... Compiling ygetri.F... -Compiling ygetrs.F... Compiling ifily.F... -Compiling jscal.F... +Compiling ytfsm.F... +Compiling ygetrf.F... Compiling jaxpy.F... Compiling jgemm.F... +Compiling ygetrs.F... +Compiling jscal.F... Compiling jheev.F... Compiling jcopy.F... Compiling jdotc.F... @@ -91275,11 +91311,11 @@ make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' Compiling util_module_avail.F... -Compiling util_version.F... Compiling util_nwchem_version.F... +Compiling util_version.F... Compiling util_scalapack_info.F... -Making all in md5 make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' +Making all in md5 make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' make[3]: Nothing to be done for '/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a'. @@ -94877,7 +94913,7 @@ converting tce_mrcc_ao2e.F to 32-bit integers for BLAS/LAPACK converting tce_subnxtask.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 32-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.2518998 +Could not open file: tce_mrcc_sublock.F.358330 converting eaf_mrcc.F to 32-bit integers for BLAS/LAPACK converting tce_t3ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 32-bit integers for BLAS/LAPACK @@ -96012,11 +96048,11 @@ dh_md5sums dh_builddeb dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.3-10_amd64.deb'. +dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-10_all.deb'. dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-10_amd64.deb'. dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-10_all.deb'. dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.3-10_amd64.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-10_amd64.deb'. -dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-10_all.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-10_amd64.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.3-10_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -96024,12 +96060,14 @@ 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/1300945/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1300945/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/3755298 and its subdirectories -I: Current time: Thu Aug 7 21:16:52 -12 2025 -I: pbuilder-time-stamp: 1754644612 +I: removing directory /srv/workspace/pbuilder/1300945 and its subdirectories +I: Current time: Fri Sep 11 08:39:34 +14 2026 +I: pbuilder-time-stamp: 1789065574