+ INPUT=imidazole + source /users/p18005/veril/tmpdir/qp2/quantum_package.rc ++ QP_ROOT=/NOT/FOUND ++ case "$(ps -p $$ -ocomm=)" in +++ ps -p 43088 -ocomm= +++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]' ++ QP_ROOT=/users/p18005/veril/tmpdir/qp2 +++ cd /users/p18005/veril/tmpdir/qp2 +++ pwd -P ++ export QP_ROOT=/tmpdir/veril/qp2 ++ QP_ROOT=/tmpdir/veril/qp2 ++ WD=/users/p18005/veril/tmpdir/Ec/imidazole/cc-pvtz ++ cd /tmpdir/veril/qp2/etc ++ for SCRIPT in '*.rc' ++ source 00.qp_root.rc +++ export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 ++ for SCRIPT in '*.rc' ++ source autocomplete.rc ++++ ps -p 43088 -ocomm= +++ [[ slurm_script == \z\s\h ]] ++ for SCRIPT in '*.rc' ++ source configure.rc +++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++ ps -p 43088 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ complete -F _configure_Complete configure ++ for SCRIPT in '*.rc' ++ source ezfio.rc +++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++ ps -p 43088 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++ for SCRIPT in '*.rc' ++ source irpf90.rc +++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++ ps -p 43088 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++ for SCRIPT in '*.rc' ++ source libraries.rc +++ QP_LIB= ++ for SCRIPT in '*.rc' ++ source local.rc ++ for SCRIPT in '*.rc' ++ source ninja.rc +++ export NINJA=/tmpdir/veril/qp2/bin/ninja +++ NINJA=/tmpdir/veril/qp2/bin/ninja ++ for SCRIPT in '*.rc' ++ source ocaml.rc +++ [[ -z /tmpdir/veril/qp2/external/opam ]] +++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh +++ true ++ for SCRIPT in '*.rc' ++ source paths.rc +++ QP_PYTHON= +++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 43088 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh +++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 43088 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc +++ source ninja.rc ++++ export NINJA=/tmpdir/veril/qp2/bin/ninja ++++ NINJA=/tmpdir/veril/qp2/bin/ninja +++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc +++ source ocaml.rc ++++ [[ -z /tmpdir/veril/qp2/external/opam ]] ++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh ++++ true +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile ++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile ++++ eval 'value_1=${PYTHONPATH}' +++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]] ++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: +++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: +++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml ++++ eval 'value_1=${PATH}' +++++ value_1=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ [[ -z :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]] ++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib ++++ eval 'value_1=${LD_LIBRARY_PATH}' +++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]] ++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64 ++++ eval 'value_1=${LIBRARY_PATH}' +++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] ++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include ++++ eval 'value_1=${C_INCLUDE_PATH}' +++++ value_1=/tmpdir/veril/qp2/include: ++++ [[ -z /tmpdir/veril/qp2/include: ]] ++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: +++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: +++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: ++ for SCRIPT in '*.rc' ++ source qp.rc ++++ ps -p 43088 -ocomm= +++ [[ slurm_script == \z\s\h ]] +++ source /tmpdir/veril/qp2/etc/ezfio.rc ++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 43088 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh +++ complete -F _qp_Complete qp ++ cd /users/p18005/veril/tmpdir/Ec/imidazole/cc-pvtz ++ [[ -z /tmpdir/veril/qp2 ]] + set -e + qp set_file imidazole + case $1 in + [[ -d imidazole ]] + ezfio set_file imidazole + case $1 in + shift + _ezfio_set_file imidazole + _require_first_argument imidazole + [[ -z imidazole ]] + return 0 + [[ ! -d imidazole ]] + export EZFIO_FILE=imidazole + EZFIO_FILE=imidazole + _ezfio_info 'Set file imidazole' + : + return 0 + qp set determinants n_states 1 + case $1 in + ezfio set determinants n_states 1 + case $1 in + shift + _ezfio_set determinants n_states 1 + _require_ezfio_file + [[ -z imidazole ]] + [[ ! -d imidazole ]] + _require_first_argument determinants n_states 1 + [[ -z determinants ]] + return 0 + _require_second_argument determinants n_states 1 + [[ -z n_states ]] + [[ -z 1 ]] + echo 1 + _ezfio_py set determinants n_states + python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states + return 0 + qp set determinants read_wf True + case $1 in + ezfio set determinants read_wf True + case $1 in + shift + _ezfio_set determinants read_wf True + _require_ezfio_file + [[ -z imidazole ]] + [[ ! -d imidazole ]] + _require_first_argument determinants read_wf True + [[ -z determinants ]] + return 0 + _require_second_argument determinants read_wf True + [[ -z read_wf ]] + [[ -z True ]] + echo True + _ezfio_py set determinants read_wf + python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf + return 0 + qp set determinants s2_eig False + case $1 in + ezfio set determinants s2_eig False + case $1 in + shift + _ezfio_set determinants s2_eig False + _require_ezfio_file + [[ -z imidazole ]] + [[ ! -d imidazole ]] + _require_first_argument determinants s2_eig False + [[ -z determinants ]] + return 0 + _require_second_argument determinants s2_eig False + [[ -z s2_eig ]] + [[ -z False ]] + echo False + _ezfio_py set determinants s2_eig + python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig + return 0 + qp set determinants n_det_max 1e7 + case $1 in + ezfio set determinants n_det_max 1e7 + case $1 in + shift + _ezfio_set determinants n_det_max 1e7 + _require_ezfio_file + [[ -z imidazole ]] + [[ ! -d imidazole ]] + _require_first_argument determinants n_det_max 1e7 + [[ -z determinants ]] + return 0 + _require_second_argument determinants n_det_max 1e7 + [[ -z n_det_max ]] + [[ -z 1e7 ]] + echo 1e7 + _ezfio_py set determinants n_det_max + python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max + return 0 + qp run scf + case $1 in + which qp_run + [[ 0 -eq 0 ]] + COMMAND='qp_$@' + eval 'qp_$@' imidazole ++ qp_run scf imidazole 0.00 % in 2 seconds 35.97 % in 12 seconds 52.68 % in 22 seconds 69.51 % in 32 seconds 84.96 % in 42 seconds 99.27 % in 52 seconds + unset COMMAND + qp set_frozen_core + case $1 in + which qp_set_frozen_core + [[ 0 -eq 0 ]] + COMMAND='qp_$@' + eval 'qp_$@' imidazole ++ qp_set_frozen_core imidazole + unset COMMAND + qp run fci + case $1 in + which qp_run + [[ 0 -eq 0 ]] + COMMAND='qp_$@' + eval 'qp_$@' imidazole ++ qp_run fci imidazole 0.00 % in 2 seconds 35.67 % in 12 seconds 51.71 % in 22 seconds 68.04 % in 32 seconds 83.69 % in 42 seconds 97.79 % in 52 seconds 50.00 % in 7 seconds 16.67 % in 4 seconds 9.09 % in 3 seconds 4.76 % in 4 seconds 2.44 % in 3 seconds 1.23 % in 4 seconds 0.62 % in 4 seconds 89.44 % in 14 seconds 0.31 % in 4 seconds 39.88 % in 14 seconds 81.00 % in 24 seconds 0.16 % in 4 seconds 16.69 % in 14 seconds 36.19 % in 24 seconds 56.63 % in 34 seconds 78.16 % in 44 seconds 0.08 % in 4 seconds 7.65 % in 14 seconds 16.08 % in 24 seconds 25.29 % in 34 seconds 0.04 % in 5 seconds 3.08 % in 15 seconds 7.50 % in 25 seconds 10.78 % in 35 seconds 15.23 % in 45 seconds 19.80 % in 55 seconds 25.07 % in 65 seconds 0.02 % in 5 seconds 1.64 % in 15 seconds 3.30 % in 25 seconds 4.80 % in 35 seconds 6.83 % in 45 seconds 8.71 % in 55 seconds 10.27 % in 65 seconds 12.63 % in 75 seconds 14.53 % in 85 seconds 16.70 % in 95 seconds 18.90 % in 105 seconds 21.25 % in 115 seconds 22.53 % in 125 seconds 0.01 % in 4 seconds 0.56 % in 14 seconds 1.50 % in 24 seconds 2.50 % in 35 seconds 3.46 % in 45 seconds 4.30 % in 55 seconds 5.31 % in 65 seconds 6.40 % in 75 seconds 7.37 % in 85 seconds 8.24 % in 95 seconds 9.11 % in 105 seconds 10.25 % in 115 seconds 11.28 % in 125 seconds 12.31 % in 136 seconds 13.20 % in 149 seconds 0.00 % in 3 seconds 0.25 % in 13 seconds 0.59 % in 23 seconds 1.07 % in 33 seconds 1.36 % in 43 seconds 1.82 % in 53 seconds 2.44 % in 63 seconds 2.79 % in 73 seconds 3.33 % in 83 seconds 3.89 % in 93 seconds 4.44 % in 103 seconds 4.81 % in 113 seconds 5.31 % in 123 seconds 5.82 % in 133 seconds 6.28 % in 143 seconds 6.69 % in 153 seconds 7.23 % in 163 seconds 7.61 % in 173 seconds 7.77 % in 184 seconds 7.83 % in 195 seconds 7.85 % in 219 seconds 0.00 % in 3 seconds 0.10 % in 13 seconds 0.28 % in 23 seconds 0.45 % in 33 seconds 0.68 % in 43 seconds 0.84 % in 53 seconds 1.03 % in 63 seconds 1.27 % in 74 seconds 1.50 % in 84 seconds 1.72 % in 94 seconds 2.03 % in 104 seconds 2.26 % in 114 seconds 2.45 % in 124 seconds 2.69 % in 134 seconds 2.88 % in 144 seconds 3.12 % in 154 seconds 3.39 % in 164 seconds 3.60 % in 174 seconds 3.83 % in 184 seconds 4.06 % in 194 seconds 4.35 % in 204 seconds 4.61 % in 214 seconds 4.83 % in 224 seconds 5.09 % in 234 seconds 5.34 % in 244 seconds 5.61 % in 254 seconds 5.86 % in 264 seconds 6.13 % in 274 seconds 6.37 % in 284 seconds 6.63 % in 294 seconds 6.91 % in 304 seconds 7.18 % in 314 seconds 7.43 % in 324 seconds 7.75 % in 334 seconds 7.97 % in 344 seconds 8.14 % in 355 seconds 8.25 % in 369 seconds 8.27 % in 382 seconds 0.00 % in 5 seconds 0.07 % in 15 seconds 0.16 % in 25 seconds 0.23 % in 35 seconds 0.33 % in 45 seconds 0.41 % in 56 seconds 0.52 % in 66 seconds 0.68 % in 76 seconds 0.78 % in 86 seconds 0.87 % in 96 seconds 0.97 % in 106 seconds 1.12 % in 116 seconds 1.21 % in 126 seconds 1.33 % in 136 seconds 1.42 % in 146 seconds 1.56 % in 156 seconds 1.65 % in 166 seconds 1.75 % in 176 seconds 1.90 % in 187 seconds 2.02 % in 197 seconds 2.14 % in 207 seconds 2.30 % in 218 seconds 2.42 % in 228 seconds 2.55 % in 238 seconds 2.68 % in 250 seconds 2.82 % in 260 seconds 2.92 % in 270 seconds 3.04 % in 280 seconds 3.19 % in 290 seconds 3.30 % in 300 seconds 3.38 % in 310 seconds 3.51 % in 320 seconds 3.63 % in 330 seconds 3.74 % in 340 seconds 3.89 % in 350 seconds 4.02 % in 360 seconds 4.16 % in 370 seconds 4.27 % in 380 seconds 4.41 % in 390 seconds 4.56 % in 400 seconds 4.68 % in 410 seconds 4.82 % in 420 seconds 4.95 % in 430 seconds 5.07 % in 440 seconds 5.17 % in 450 seconds 5.32 % in 460 seconds 5.42 % in 470 seconds 5.54 % in 481 seconds 5.69 % in 491 seconds 5.82 % in 501 seconds 5.92 % in 511 seconds 6.03 % in 521 seconds 6.06 % in 532 seconds 6.09 % in 546 seconds 6.12 % in 587 seconds 16.67 % in 1 seconds 16.67 % in 1 seconds 16.67 % in 1 seconds 16.67 % in 1 seconds 16.67 % in 1 seconds 16.67 % in 1 seconds 16.67 % in 1 seconds 16.67 % in 1 seconds 0.00 % in 3 seconds 0.02 % in 13 seconds 0.05 % in 23 seconds 0.10 % in 33 seconds 0.16 % in 43 seconds 0.19 % in 56 seconds 0.24 % in 66 seconds 0.29 % in 76 seconds 0.33 % in 86 seconds 0.39 % in 96 seconds 0.45 % in 106 seconds 0.50 % in 116 seconds 0.55 % in 126 seconds 0.59 % in 136 seconds 0.65 % in 146 seconds 0.72 % in 156 seconds 0.76 % in 167 seconds 0.82 % in 177 seconds 0.87 % in 187 seconds 0.92 % in 197 seconds 0.95 % in 207 seconds 1.01 % in 218 seconds 1.09 % in 228 seconds 1.15 % in 238 seconds 1.20 % in 249 seconds 1.26 % in 259 seconds