Mock Version: 4.1 Mock Version: 4.1 Mock Version: 4.1 ENTER ['do_with_status'](['bash', '--login', '-c', '/usr/bin/rpmbuild -bs --noclean --target x86_64 --nodeps /builddir/build/SPECS/nwchem.spec'], chrootPath='/var/lib/mock/dist-oc9-epol-build-172277-79854/root'env={'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;\\007"', 'PS1': ' \\s-\\v\\$ ', 'LANG': 'C.UTF-8'}shell=Falselogger=timeout=86400uid=991gid=135user='mockbuild'nspawn_args=[]unshare_net=TrueprintOutput=False) Executing command: ['bash', '--login', '-c', '/usr/bin/rpmbuild -bs --noclean --target x86_64 --nodeps /builddir/build/SPECS/nwchem.spec'] with env {'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;\\007"', 'PS1': ' \\s-\\v\\$ ', 'LANG': 'C.UTF-8'} and shell False Building target platforms: x86_64 Building for target x86_64 Wrote: /builddir/build/SRPMS/nwchem-7.2.2-2.oc9.src.rpm Child return code was: 0 ENTER ['do_with_status'](['bash', '--login', '-c', '/usr/bin/rpmbuild -bb --noclean --target x86_64 --nodeps /builddir/build/SPECS/nwchem.spec'], chrootPath='/var/lib/mock/dist-oc9-epol-build-172277-79854/root'env={'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;\\007"', 'PS1': ' \\s-\\v\\$ ', 'LANG': 'C.UTF-8'}shell=Falselogger=timeout=86400uid=991gid=135user='mockbuild'nspawn_args=[]unshare_net=TrueprintOutput=False) Executing command: ['bash', '--login', '-c', '/usr/bin/rpmbuild -bb --noclean --target x86_64 --nodeps /builddir/build/SPECS/nwchem.spec'] with env {'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;\\007"', 'PS1': ' \\s-\\v\\$ ', 'LANG': 'C.UTF-8'} and shell False Building target platforms: x86_64 Building for target x86_64 Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.ClsDbu + umask 022 + cd /builddir/build/BUILD + cd /builddir/build/BUILD + rm -rf nwchem-74936fb92aec6990ce48bf334747215813684576 + /usr/lib/rpm/rpmuncompress -x /builddir/build/SOURCES/74936fb92aec6990ce48bf334747215813684576.tar.gz + STATUS=0 + '[' 0 -ne 0 ']' + cd nwchem-74936fb92aec6990ce48bf334747215813684576 + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w . + rm -rf src/libext/elpa/GNUmakefile src/libext/elpa/build_elpa.sh src/libext/libext_utils/cmake.sh src/libext/libext_utils/get_tgz.sh src/libext/libxc/GNUmakefile src/libext/libxc/build_libxc.sh src/libext/libxc/pk09.patch src/libext/mpich/GNUmakefile src/libext/mpich/build_mpich.sh src/libext/openblas/GNUmakefile src/libext/openblas/arm64_fopt.patch src/libext/openblas/build_openblas.sh src/libext/openblas/clang_omp.patch src/libext/openblas/crayftn.patch src/libext/openblas/f_check.patch src/libext/openblas/icc_avx512.patch src/libext/openblas/makesys.patch src/libext/plumed/GNUmakefile src/libext/plumed/build_plumed.sh src/libext/scalapack/GNUmakefile src/libext/scalapack/build_scalapa.sh src/libext/scalapack/cmake.patch src/libext/scalapack/dcombssq.patch src/libext/scalapack/mpistruct.patch src/libext/tblite/GNUmakefile src/libext/tblite/build_tblite.sh src/libext/tblite/build_tblite_cmake.sh + mv src/blas/GNUmakefile /tmp/GNUmakefile.blas + mv src/lapack/GNUmakefile /tmp/GNUmakefile.lapack + rm -rf src/blas/MakeFile src/blas/double src/blas/groups-usr.dox src/blas/single src/lapack/MakeFile src/lapack/double src/lapack/single + mv /tmp/GNUmakefile.blas src/blas/GNUmakefile + mv /tmp/GNUmakefile.lapack src/lapack/GNUmakefile + sed -e 's|CORE_SUBDIRS_EXTRA +=.*|CORE_SUBDIRS_EXTRA +=|g' -i src/config/makefile.h + sed -e 's|CORE_SUBDIRS_EXTRA =.*|CORE_SUBDIRS_EXTRA =|g' -i src/config/makefile.h + sed -e 's|-llapack||g' -i src/config/makefile.h + sed -e 's|-lblas||g' -i src/config/makefile.h + sed -e 's|-lnwclapack||g' -i src/config/makefile.h + sed -e 's|-lnwcblas||g' -i src/config/makefile.h + rm -f QA/doqm.bat + rm -f src/config/sngl_to_dbl + rm -f src/config/simpledepend src/config/stripdepend + rm -f src/config/has_blas src/config/has_dblas src/config/has_sblas src/config/show_blas src/config/show_dblas src/config/show_sblas + rm -f src/config/dbl_to_sngl + rm -rf 'src/tools/ga-*' + sed -i 's|-march=native||' src/config/makefile.h + sed -i 's|-mtune=native|-mtune=generic|' src/config/makefile.h + sed -i 's|-mfpmath=sse||' src/config/makefile.h + sed -i 's|-msse3||' src/config/makefile.h + sed -i /libxc_waterdimer_bmk/d QA/dolibxctests.mpi + RPM_EC=0 ++ jobs -p + exit 0 Executing(%build): /bin/sh -e /var/tmp/rpm-tmp.Bj4ioo + umask 022 + cd /builddir/build/BUILD + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/OpenCloudOS/OpenCloudOS-hardened-cc1 -fstack-protector-strong -m64 -march=x86-64-v2 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection' + export CFLAGS + CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/OpenCloudOS/OpenCloudOS-hardened-cc1 -fstack-protector-strong -m64 -march=x86-64-v2 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection' + export CXXFLAGS + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/OpenCloudOS/OpenCloudOS-hardened-cc1 -fstack-protector-strong -m64 -march=x86-64-v2 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -I/usr/lib64/gfortran/modules' + export FFLAGS + FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/OpenCloudOS/OpenCloudOS-hardened-cc1 -fstack-protector-strong -m64 -march=x86-64-v2 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -I/usr/lib64/gfortran/modules' + export FCFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,now -specs=/usr/lib/rpm/OpenCloudOS/OpenCloudOS-hardened-ld -Wl,--build-id=sha1' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd nwchem-74936fb92aec6990ce48bf334747215813684576 + echo '# see https://nwchemgit.github.io/Compiling-NWChem.html' + echo export NWCHEM_TARGET=LINUX64 + echo export CC=gcc + echo export FC=gfortran + echo export USE_ARUR=TRUE + echo export USE_NOFSCHECK=TRUE + echo export USE_NOIO=TRUE + echo export NWCHEM_FSCHECK=N + echo export LARGE_FILES=TRUE + echo export MRCC_THEORY=Y + echo export EACCSD=Y + echo export IPCCSD=Y + echo export CCSDTQ=Y + echo export CCSDTLR=Y + echo export NWCHEM_LONG_PATHS=Y + echo unset USE_LIBXC + echo export 'LIBXC_LIB='\''/usr/lib64'\''' + echo export 'LIBXC_INCLUDE='\''/usr/include'\''' + echo export 'LIBXC_MODDIR='\''/usr/lib64/gfortran/modules'\''' + echo export NO_NWPWXC_VDW3A=1 + echo export HAS_BLAS=yes + echo export 'BLASOPT='\''-L/usr/lib64 -lflexiblas'\''' + echo export 'BLAS_SIZE='\''4'\''' + echo export 'LAPACK_LIB='\''-L/usr/lib64 -lflexiblas'\''' + echo export MAKE=/usr/bin/make + echo '$MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config.log' + echo '$MAKE 64_to_32 2>&1 | tee ../make_64_to_32.log' + echo 'export MAKEOPTS="USE_64TO32=y"' + echo '$MAKE ${MAKEOPTS} 2>&1' + mv src src.orig + cp -rp src.orig src + . /etc/profile.d/modules.sh ++ . /etc/profile.d/00-modulepath.sh +++ '[' -z /etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ']' +++ : ++ '[' -z '' ']' ++ LMOD_ALLOW_ROOT_USE=yes ++ '[' -n '' ']' ++ '[' yes '!=' yes ']' ++ '[' -z /usr/share/modulefiles ']' ++ findExec READLINK_CMD /usr/bin/readlink readlink ++ Nm=READLINK_CMD ++ confPath=/usr/bin/readlink ++ execNm=readlink ++ eval READLINK_CMD=/usr/bin/readlink +++ READLINK_CMD=/usr/bin/readlink ++ '[' '!' -x /usr/bin/readlink ']' ++ unset Nm confPath execNm ++ findExec PS_CMD /usr/bin/ps ps ++ Nm=PS_CMD ++ confPath=/usr/bin/ps ++ execNm=ps ++ eval PS_CMD=/usr/bin/ps +++ PS_CMD=/usr/bin/ps ++ '[' '!' -x /usr/bin/ps ']' ++ unset Nm confPath execNm ++ findExec EXPR_CMD /usr/bin/expr expr ++ Nm=EXPR_CMD ++ confPath=/usr/bin/expr ++ execNm=expr ++ eval EXPR_CMD=/usr/bin/expr +++ EXPR_CMD=/usr/bin/expr ++ '[' '!' -x /usr/bin/expr ']' ++ unset Nm confPath execNm ++ findExec BASENAME_CMD /usr/bin/basename basename ++ Nm=BASENAME_CMD ++ confPath=/usr/bin/basename ++ execNm=basename ++ eval BASENAME_CMD=/usr/bin/basename +++ BASENAME_CMD=/usr/bin/basename ++ '[' '!' -x /usr/bin/basename ']' ++ unset Nm confPath execNm ++ unset -f findExec ++ '[' -f /proc/2117063/exe ']' +++ /usr/bin/readlink /proc/2117063/exe ++ my_shell=/usr/bin/bash +++ /usr/bin/expr /usr/bin/bash : '-*\(.*\)' ++ my_shell=/usr/bin/bash +++ /usr/bin/basename /usr/bin/bash ++ my_shell=bash ++ case ${my_shell} in ++ '[' -f /usr/share/lmod/lmod/init/bash ']' ++ . /usr/share/lmod/lmod/init/bash +++ '[' -z '' ']' +++ case "$-" in +++ __lmod_vx=x +++ '[' -n x ']' +++ set +x Shell debugging temporarily silenced: export LMOD_SH_DBG_ON=1 for this output (/usr/share/lmod/lmod/init/bash) Shell debugging restarted +++ unset __lmod_vx ++ unset my_shell PS_CMD EXPR_CMD BASENAME_CMD MODULEPATH_INIT LMOD_ALLOW_ROOT_USE READLINK_CMD + module load mpi/openmpi-x86_64 + '[' -z '' ']' + case "$-" in + __lmod_sh_dbg=x + '[' -n x ']' + set +x Shell debugging temporarily silenced: export LMOD_SH_DBG_ON=1 for Lmod's output Shell debugging restarted + unset __lmod_sh_dbg + return 0 + export OMPI_MCA_rmaps_base_oversubscribe=1 + OMPI_MCA_rmaps_base_oversubscribe=1 + cd src + cp -p ../settings.sh ../compile_openmpi.sh + echo export USE_MPI=y + echo export USE_MPIF=y + echo export USE_MPIF4=y + echo export MPIEXEC=/usr/lib64/openmpi/bin/mpiexec + echo export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib + echo export EXTERNAL_GA_PATH=/usr/lib64/openmpi + cat ../make.sh + /usr/bin/sed -i 's|.log|_openmpi.log|g' ../compile_openmpi.sh + cat ../compile_openmpi.sh # see https://nwchemgit.github.io/Compiling-NWChem.html export NWCHEM_TARGET=LINUX64 export CC=gcc export FC=gfortran export USE_ARUR=TRUE export USE_NOFSCHECK=TRUE export USE_NOIO=TRUE export NWCHEM_FSCHECK=N export LARGE_FILES=TRUE export MRCC_THEORY=Y export EACCSD=Y export IPCCSD=Y export CCSDTQ=Y export CCSDTLR=Y export NWCHEM_LONG_PATHS=Y unset USE_LIBXC export LIBXC_LIB='/usr/lib64' export LIBXC_INCLUDE='/usr/include' export LIBXC_MODDIR='/usr/lib64/gfortran/modules' export NO_NWPWXC_VDW3A=1 export HAS_BLAS=yes export BLASOPT='-L/usr/lib64 -lflexiblas' export BLAS_SIZE='4' export LAPACK_LIB='-L/usr/lib64 -lflexiblas' export MAKE=/usr/bin/make export USE_MPI=y export USE_MPIF=y export USE_MPIF4=y export MPIEXEC=/usr/lib64/openmpi/bin/mpiexec export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib export EXTERNAL_GA_PATH=/usr/lib64/openmpi $MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config_openmpi.log $MAKE 64_to_32 2>&1 | tee ../make_64_to_32_openmpi.log export MAKEOPTS="USE_64TO32=y" $MAKE ${MAKEOPTS} 2>&1 + sh ../compile_openmpi.sh ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** /usr/bin/make -C config -f make_nwchem_config NWCHEM_MODULES="all python" make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config' echo \# This configuration generated automatically on \ `hostname` at `date` > nwchem_config.h echo "# Request modules from user: all python" >> 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 echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG echo "# Request modules from user: all python" >> NWCHEM_CONFIG echo The following subdirectories are built: >> NWCHEM_CONFIG 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 -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 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 cp census.skeleton ../stubs.F 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 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 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 make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** /usr/bin/make -C config -f make_nwchem_config NWCHEM_MODULES="all python" make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config' echo \# This configuration generated automatically on \ `hostname` at `date` > nwchem_config.h echo "# Request modules from user: all python" >> 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 echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG echo "# Request modules from user: all python" >> NWCHEM_CONFIG echo The following subdirectories are built: >> NWCHEM_CONFIG 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 -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 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 cp census.skeleton ../stubs.F 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 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 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 make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/lib/LINUX64 || mkdir -p /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/lib/LINUX64 test -d /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64 || mkdir -p /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64 ./util/util_nwchem_version.bash /usr/bin/which: no git in (/usr/lib64/openmpi/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin) make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src' make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** rm -f 32_to_64 make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src' for dir in include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons 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 64to32blas; do \ /usr/bin/make -C $dir 64_to_32 || exit 1 ; \ done make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/include' Nothing to be done make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/include' make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/basis' ( cd /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config; /usr/bin/make /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x ; ) make[2]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config' gcc -g -o /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x depend.c /bin/rm -f depend.o make[2]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config' /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib -I/usr/include/openmpi-x86_64 -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib > dependencies /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config/64_to_32 bas_blas.F bas_blasP.F basis.F converting bas_blas.F to 32-bit integers for BLAS/LAPACK converting bas_blasP.F to 32-bit integers for BLAS/LAPACK converting basis.F to 32-bit integers for BLAS/LAPACK make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/basis' make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/geom' /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib -I/usr/include/openmpi-x86_64 -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib > dependencies /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config/64_to_32 geom.F geom_input.F geom_print_ecce.F geom_hnd.F geom_3d.F geom_getsym.F geom_2d.F converting geom.F to 32-bit integers for BLAS/LAPACK converting geom_input.F to 32-bit integers for BLAS/LAPACK converting geom_print_ecce.F to 32-bit integers for BLAS/LAPACK converting geom_hnd.F to 32-bit integers for BLAS/LAPACK converting geom_3d.F to 32-bit integers for BLAS/LAPACK converting geom_getsym.F to 32-bit integers for BLAS/LAPACK converting geom_2d.F to 32-bit integers for BLAS/LAPACK make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/geom' make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/inp' /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib -I/usr/include/openmpi-x86_64 -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib > dependencies 64_to_32 : no conversion necessary make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/inp' make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/input' /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib -I/usr/include/openmpi-x86_64 -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib > dependencies 64_to_32 : no conversion necessary make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/input' make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/pstat' /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib -I/usr/include/openmpi-x86_64 -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib > dependencies 64_to_32 : no conversion necessary make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/pstat' make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/rtdb' /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib -I/usr/include/openmpi-x86_64 -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib > dependencies Making 64_to_32 in hdbm make[2]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/rtdb/hdbm' /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib -I/usr/include/openmpi-x86_64 -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib > dependencies 64_to_32 : no conversion necessary make[2]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/rtdb/hdbm' 64_to_32 : no conversion necessary make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/rtdb' make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/task' /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib -I/usr/include/openmpi-x86_64 -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib > dependencies /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config/64_to_32 task_num_grad.F task_bsse.F converting task_num_grad.F to 32-bit integers for BLAS/LAPACK converting task_bsse.F to 32-bit integers for BLAS/LAPACK make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/task' make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/symmetry' /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib -I/usr/include/openmpi-x86_64 -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib > dependencies /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config/64_to_32 sym_bs_irrep.F sym_g_sym.F sym_geom_prj.F sym_mo_adapt.F sym_op_clsfy.F sym_op_mtab.F sym_put_geom.F dosymops.F sym_abelian.F sym_bs_ir_id.F converting sym_bs_irrep.F to 32-bit integers for BLAS/LAPACK converting sym_g_sym.F to 32-bit integers for BLAS/LAPACK converting sym_geom_prj.F to 32-bit integers for BLAS/LAPACK converting sym_mo_adapt.F to 32-bit integers for BLAS/LAPACK converting sym_op_clsfy.F to 32-bit integers for BLAS/LAPACK converting sym_op_mtab.F to 32-bit integers for BLAS/LAPACK converting sym_put_geom.F to 32-bit integers for BLAS/LAPACK converting dosymops.F to 32-bit integers for BLAS/LAPACK converting sym_abelian.F to 32-bit integers for BLAS/LAPACK converting sym_bs_ir_id.F to 32-bit integers for BLAS/LAPACK make[1]: Leaving directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/symmetry' make[1]: Entering directory '/builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/util' /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/bin/LINUX64/depend.x -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib -I/usr/include/openmpi-x86_64 -I/usr/include/openmpi-x86_64 -I/usr/lib64/openmpi/lib > dependencies /builddir/build/BUILD/nwchem-74936fb92aec6990ce48bf334747215813684576/src/config/64_to_32 util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F util_test_cholesky.F dfill.F ga_lkain_2cpl3_ext.F ga_it2.F util_poltensor.F util_dpofa.F util_dgedi.F ma_solve.F zfill.f util_memcpy.c converting util.fh to 32-bit integers for BLAS/LAPACK converting ga_it_lsolve.F to 32-bit integers for BLAS/LAPACK converting ga_maxelt.F to 32-bit integers for BLAS/LAPACK converting ga_mix.F to 32-bit integers for BLAS/LAPACK converting ga_iter_diag.F to 32-bit integers for BLAS/LAPACK converting ga_orthog.F to 32-bit integers for BLAS/LAPACK converting dabsmax.F to 32-bit integers for BLAS/LAPACK converting ga_normf.F to 32-bit integers for BLAS/LAPACK converting corr_mk_ref.F to 32-bit integers for BLAS/LAPACK converting ga_it2.F to 32-bit integers for BLAS/LAPACK converting ga_lkain_ext.F to 32-bit integers for BLAS/LAPACK converting util_file_name.F to 32-bit integers for BLAS/LAPACK converting dgefa.f to 32-bit integers for BLAS/LAPACK converting util_patch_test.F to 32-bit integers for BLAS/LAPACK converting stpr_sjacobi.F to 32-bit integers for BLAS/LAPACK converting util_dgeev.F to 32-bit integers for BLAS/LAPACK converting util_test_cholesky.F to 32-bit integers for BLAS/LAPACK converting dfill.F to 32-bit integers for BLAS/LAPACK converting ga_lkain_2cpl3_ext.F to 32-bit integers for BLAS/LAPACK converting ga_it2.F to 32-bit integers for BLAS/LAPACK converting util_poltensor.F to 32-bit integers for BLAS/LAPACK converting util_dpofa.F to 32-bit integers for BLAS/LAPACK converting util_dgedi.F to 32-bit integers for BLAS/LAPACK converting ma_solve.F to 32-bit integers for BLAS/LAPACK converting zfill.f to 32-bit integers for BLAS/LAPACK converting util_memcpy.c to 32-bit integers for BLAS/LAPACK