+ INPUT=thiophene + source /users/p18005/veril/tmpdir/qp2/quantum_package.rc ++ QP_ROOT=/NOT/FOUND ++ case "$(ps -p $$ -ocomm=)" in +++ ps -p 44975 -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/thiophene/cc-pvdz ++ 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 44975 -ocomm= +++ [[ slurm_script == \z\s\h ]] ++ for SCRIPT in '*.rc' ++ source configure.rc +++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++ ps -p 44975 -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 44975 -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/opam/4.07.1/bin::/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/opam/4.07.1/bin:/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/opam/4.07.1/bin::/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/opam/4.07.1/bin:/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 44975 -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 ++ 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 44975 -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/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/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/opam/4.07.1/bin:/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/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/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/opam/4.07.1/bin:/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 44975 -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 +++ 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/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/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/opam/4.07.1/bin:/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/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/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/opam/4.07.1/bin:/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/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/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/opam/4.07.1/bin:/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/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/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/opam/4.07.1/bin:/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/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/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/opam/4.07.1/bin:/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 44975 -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 44975 -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/thiophene/cc-pvdz ++ [[ -z /tmpdir/veril/qp2 ]] + set -e + qp set_file thiophene + case $1 in + [[ -d thiophene ]] + ezfio set_file thiophene + case $1 in + shift + _ezfio_set_file thiophene + _require_first_argument thiophene + [[ -z thiophene ]] + return 0 + [[ ! -d thiophene ]] + export EZFIO_FILE=thiophene + EZFIO_FILE=thiophene + _ezfio_info 'Set file thiophene' + : + 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 thiophene ]] + [[ ! -d thiophene ]] + _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 thiophene ]] + [[ ! -d thiophene ]] + _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 thiophene ]] + [[ ! -d thiophene ]] + _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 thiophene ]] + [[ ! -d thiophene ]] + _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 ]] + _ezfio_py set determinants n_det_max + echo 1e7 + 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_$@' thiophene ++ qp_run scf thiophene 0.02 % in 1 seconds + unset COMMAND + qp set_frozen_core + case $1 in + which qp_set_frozen_core + [[ 0 -eq 0 ]] + COMMAND='qp_$@' + eval 'qp_$@' thiophene ++ qp_set_frozen_core thiophene + unset COMMAND + qp run fci + case $1 in + which qp_run + [[ 0 -eq 0 ]] + COMMAND='qp_$@' + eval 'qp_$@' thiophene ++ qp_run fci thiophene 0.02 % in 2 seconds 50.00 % in 0 seconds 16.67 % in 0 seconds 9.09 % in 0 seconds 4.76 % in 0 seconds 2.44 % in 0 seconds 1.23 % in 0 seconds 0.62 % in 0 seconds 0.31 % in 1 seconds 0.16 % in 1 seconds 0.08 % in 1 seconds 0.04 % in 0 seconds 0.02 % in 0 seconds 0.01 % in 1 seconds 0.00 % in 0 seconds 7.97 % in 10 seconds 0.00 % in 1 seconds 3.44 % in 11 seconds 0.00 % in 1 seconds 1.32 % in 11 seconds 3.04 % in 21 seconds 4.84 % in 31 seconds 6.58 % in 41 seconds 8.39 % in 51 seconds 10.07 % in 61 seconds 11.85 % in 71 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 0 seconds 16.67 % in 0 seconds 0.00 % in 1 seconds 0.47 % in 11 seconds 1.22 % in 21 seconds 2.12 % in 31 seconds 2.82 % in 41 seconds 3.64 % in 51 seconds 4.43 % in 61 seconds 5.15 % in 71 seconds 5.99 % in 81 seconds 6.72 % in 91 seconds 7.49 % in 101 seconds 8.30 % in 111 seconds 8.96 % in 121 seconds 9.67 % in 131 seconds 10.28 % in 141 seconds 11.09 % in 151 seconds 11.79 % in 161 seconds 12.50 % in 171 seconds 13.04 % in 181 seconds 10.00 % in 1 seconds 10.00 % in 1 seconds 10.00 % in 1 seconds 10.00 % in 1 seconds 10.00 % in 1 seconds 10.00 % in 1 seconds 10.00 % in 1 seconds 10.00 % in 1 seconds 10.00 % in 0 seconds 10.00 % in 0 seconds 0.00 % in 2 seconds 0.15 % in 12 seconds 0.55 % in 22 seconds 0.87 % in 32 seconds 1.30 % in 42 seconds 1.68 % in 52 seconds 2.06 % in 62 seconds 2.47 % in 72 seconds 2.90 % in 82 seconds 3.23 % in 92 seconds 3.66 % in 102 seconds 4.01 % in 112 seconds 4.39 % in 122 seconds 4.78 % in 132 seconds 5.16 % in 142 seconds 5.54 % in 152 seconds 5.88 % in 162 seconds 6.16 % in 172 seconds 6.57 % in 182 seconds 6.92 % in 192 seconds 7.26 % in 202 seconds 7.63 % in 212 seconds 7.96 % in 222 seconds 8.26 % in 232 seconds 8.58 % in 242 seconds 8.89 % in 252 seconds 9.28 % in 262 seconds 9.59 % in 272 seconds 9.93 % in 282 seconds 10.29 % in 292 seconds 10.61 % in 302 seconds 10.95 % in 312 seconds 11.21 % in 322 seconds 11.51 % in 332 seconds 11.90 % in 342 seconds 12.18 % in 352 seconds 12.54 % in 362 seconds 12.80 % in 372 seconds 13.19 % in 382 seconds 13.53 % in 392 seconds 13.78 % in 402 seconds 13.87 % in 415 seconds 5.56 % in 2 seconds 77.78 % in 12 seconds 5.56 % in 2 seconds 77.78 % in 12 seconds 5.56 % in 1 seconds 72.22 % in 11 seconds 5.56 % in 1 seconds 72.22 % in 11 seconds 5.56 % in 2 seconds 77.78 % in 12 seconds 5.56 % in 1 seconds 66.67 % in 11 seconds 5.56 % in 1 seconds 77.78 % in 11 seconds 5.56 % in 1 seconds 72.22 % in 11 seconds 5.56 % in 1 seconds 66.67 % in 11 seconds 5.56 % in 1 seconds 66.67 % in 11 seconds 5.56 % in 1 seconds 66.67 % in 11 seconds 0.00 % in 5 seconds 0.05 % in 15 seconds 0.22 % in 25 seconds 0.41 % in 35 seconds 0.58 % in 45 seconds 0.82 % in 56 seconds 1.03 % in 66 seconds 1.27 % in 76 seconds 1.46 % in 86 seconds 1.71 % in 96 seconds 1.91 % in 106 seconds 2.08 % in 116 seconds 2.34 % in 126 seconds 2.55 % in 136 seconds 2.78 % in 147 seconds 3.00 % in 157 seconds 3.19 % in 167 seconds 3.44 % in 177 seconds 3.60 % in 187 seconds 3.84 % in 197 seconds 3.98 % in 207 seconds 4.21 % in 217 seconds 4.42 % in 227 seconds 4.64 % in 237 seconds 4.86 % in 247 seconds 5.06 % in 257 seconds 5.23 % in 267 seconds 5.48 % in 277 seconds 5.65 % in 287 seconds 5.80 % in 297 seconds 6.05 % in 307 seconds 6.24 % in 317 seconds 6.48 % in 327 seconds 6.63 % in 337 seconds 6.86 % in 348 seconds 7.07 % in 358 seconds 7.26 % in 368 seconds 7.45 % in 378 seconds 7.63 % in 388 seconds 7.81 % in 399 seconds 8.01 % in 409 seconds 8.19 % in 419 seconds 8.34 % in 429 seconds 8.50 % in 439 seconds 8.73 % in 449 seconds 8.96 % in 459 seconds 9.15 % in 469 seconds 9.32 % in 479 seconds 9.50 % in 489 seconds 9.69 % in 499 seconds 9.88 % in 509 seconds 10.01 % in 519 seconds 10.22 % in 529 seconds 10.39 % in 539 seconds 10.56 % in 549 seconds 10.70 % in 559 seconds 10.89 % in 569 seconds 11.12 % in 579 seconds 11.27 % in 589 seconds 11.45 % in 599 seconds 11.56 % in 609 seconds 11.74 % in 619 seconds 11.91 % in 629 seconds 12.13 % in 639 seconds 12.32 % in 649 seconds 12.49 % in 659 seconds 12.60 % in 669 seconds 12.76 % in 680 seconds 13.01 % in 690 seconds 13.10 % in 700 seconds 13.16 % in 710 seconds 13.20 % in 721 seconds 2.94 % in 2 seconds 20.59 % in 12 seconds 64.71 % in 22 seconds 2.94 % in 1 seconds 17.65 % in 11 seconds 61.76 % in 21 seconds 2.94 % in 1 seconds 20.59 % in 11 seconds 61.76 % in 21 seconds 2.94 % in 2 seconds 20.59 % in 12 seconds 61.76 % in 22 seconds 2.94 % in 1 seconds 17.65 % in 11 seconds 58.82 % in 21 seconds 2.94 % in 1 seconds 17.65 % in 11 seconds 61.76 % in 21 seconds 2.94 % in 1 seconds 17.65 % in 11 seconds 58.82 % in 21 seconds 2.94 % in 1 seconds 17.65 % in 11 seconds 61.76 % in 21 seconds 2.94 % in 2 seconds 20.59 % in 12 seconds 61.76 % in 22 seconds 2.94 % in 2 seconds 20.59 % in 12 seconds 61.76 % in 22 seconds 2.94 % in 1 seconds 17.65 % in 11 seconds 61.76 % in 21 seconds 0.00 % in 7 seconds 0.01 % in 17 seconds 0.06 % in 27 seconds 0.12 % in 37 seconds 0.23 % in 47 seconds 0.30 % in 57 seconds 0.44 % in 67 seconds 0.46 % in 78 seconds 0.56 % in 88 seconds 0.75 % in 98 seconds 0.83 % in 109 seconds 0.89 % in 119 seconds 1.02 % in 129 seconds 1.16 % in 139 seconds 1.23 % in 150 seconds 1.39 % in 160 seconds 1.50 % in 170 seconds 1.62 % in 180 seconds 1.70 % in 190 seconds 1.85 % in 200 seconds 1.91 % in 210 seconds 2.01 % in 220 seconds 2.17 % in 230 seconds 2.25 % in 240 seconds 2.34 % in 251 seconds 2.46 % in 261 seconds 2.57 % in 271 seconds 2.67 % in 281 seconds 2.78 % in 291 seconds 2.88 % in 301 seconds 3.00 % in 311 seconds 3.13 % in 321 seconds 3.22 % in 331 seconds 3.36 % in 341 seconds 3.46 % in 351 seconds 3.55 % in 362 seconds 3.69 % in 372 seconds 3.75 % in 382 seconds 3.85 % in 392 seconds 3.93 % in 402 seconds 4.02 % in 412 seconds 4.17 % in 422 seconds 4.25 % in 432 seconds 4.37 % in 442 seconds 4.51 % in 452 seconds 4.59 % in 462 seconds 4.72 % in 472 seconds 4.85 % in 483 seconds 4.94 % in 493 seconds 5.07 % in 503 seconds 5.16 % in 513 seconds 5.27 % in 523 seconds 5.38 % in 533 seconds 5.45 % in 543 seconds 5.52 % in 553 seconds 5.61 % in 563 seconds 5.70 % in 573 seconds 5.81 % in 583 seconds 5.94 % in 593 seconds 6.02 % in 603 seconds 6.13 % in 613 seconds 6.27 % in 623 seconds 6.38 % in 633 seconds 6.50 % in 644 seconds 6.59 % in 654 seconds 6.68 % in 665 seconds 6.75 % in 675 seconds 6.85 % in 686 seconds 6.96 % in 696 seconds 7.05 % in 706 seconds 7.16 % in 716 seconds 7.30 % in 726 seconds 7.39 % in 736 seconds 7.47 % in 746 seconds 7.54 % in 757 seconds 7.62 % in 767 seconds 7.72 % in 778 seconds 7.82 % in 788 seconds 7.92 % in 798 seconds 7.98 % in 808 seconds 8.06 % in 818 seconds 8.14 % in 828 seconds 8.27 % in 838 seconds 8.38 % in 848 seconds 8.45 % in 858 seconds 8.56 % in 868 seconds 8.66 % in 880 seconds 8.77 % in 890 seconds 8.89 % in 900 seconds 9.00 % in 911 seconds 9.12 % in 921 seconds 9.20 % in 933 seconds 9.29 % in 943 seconds 9.37 % in 953 seconds 9.46 % in 963 seconds 9.57 % in 973 seconds 9.65 % in 983 seconds 9.73 % in 994 seconds 9.82 % in 1004 seconds 9.91 % in 1014 seconds 10.00 % in 1024 seconds 10.09 % in 1036 seconds 10.17 % in 1046 seconds 10.27 % in 1056 seconds 10.36 % in 1066 seconds 10.49 % in 1076 seconds 10.60 % in 1086 seconds 10.67 % in 1096 seconds 10.76 % in 1106 seconds 10.81 % in 1116 seconds 10.90 % in 1126 seconds 10.98 % in 1138 seconds 11.04 % in 1148 seconds 11.12 % in 1158 seconds 11.22 % in 1171 seconds 11.34 % in 1181 seconds 11.46 % in 1192 seconds 11.56 % in 1202 seconds 11.67 % in 1212 seconds 11.78 % in 1222 seconds 11.82 % in 1233 seconds 11.90 % in 1244 seconds 11.98 % in 1254 seconds 12.07 % in 1264 seconds 12.12 % in 1274 seconds 12.21 % in 1284 seconds 12.26 % in 1294 seconds 12.33 % in 1304 seconds 12.47 % in 1314 seconds 12.54 % in 1324 seconds 12.64 % in 1334 seconds 12.71 % in 1345 seconds 12.79 % in 1356 seconds 12.86 % in 1367 seconds 12.98 % in 1377 seconds 13.05 % in 1387 seconds 13.15 % in 1397 seconds 13.26 % in 1407 seconds 13.35 % in 1417 seconds 13.41 % in 1427 seconds 13.46 % in 1437 seconds 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68.66 % in 54 seconds 91.04 % in 64 seconds 1.49 % in 3 seconds 5.97 % in 15 seconds 14.93 % in 26 seconds 29.85 % in 36 seconds 49.25 % in 46 seconds 71.64 % in 56 seconds 94.03 % in 66 seconds 1.49 % in 3 seconds 5.97 % in 14 seconds 13.43 % in 24 seconds 26.87 % in 34 seconds 44.78 % in 44 seconds 67.16 % in 54 seconds 89.55 % in 64 seconds 1.49 % in 2 seconds 5.97 % in 14 seconds 14.93 % in 25 seconds 28.36 % in 35 seconds 49.25 % in 45 seconds 70.15 % in 55 seconds 92.54 % in 65 seconds 1.49 % in 2 seconds 5.97 % in 14 seconds 14.93 % in 25 seconds 29.85 % in 35 seconds 49.25 % in 45 seconds 71.64 % in 55 seconds 94.03 % in 65 seconds 0.00 % in 12 seconds 0.01 % in 24 seconds 0.02 % in 34 seconds 0.03 % in 44 seconds 0.06 % in 58 seconds 0.11 % in 68 seconds 0.14 % in 78 seconds 0.23 % in 88 seconds 0.24 % in 100 seconds 0.29 % in 110 seconds 0.36 % in 120 seconds 0.41 % in 130 seconds 0.44 % in 140 seconds 0.52 % in 150 seconds 0.58 % in 160 seconds 0.60 % in 170 seconds 0.65 % 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% in 19082 seconds 11.74 % in 19092 seconds 11.75 % in 19102 seconds 11.75 % in 19112 seconds 11.75 % in 19122 seconds 11.76 % in 19132 seconds 11.76 % in 19142 seconds 11.77 % in 19152 seconds 11.78 % in 19162 seconds 11.79 % in 19173 seconds 11.79 % in 19183 seconds 11.79 % in 19193 seconds 11.80 % in 19203 seconds 11.80 % in 19213 seconds 11.81 % in 19224 seconds 11.82 % in 19234 seconds 11.82 % in 19244 seconds 11.83 % in 19254 seconds 11.84 % in 19265 seconds 11.85 % in 19276 seconds 11.85 % in 19286 seconds 11.85 % in 19296 seconds 11.86 % in 19306 seconds 11.86 % in 19316 seconds 11.86 % in 19326 seconds 11.86 % in 19336 seconds 11.87 % in 19346 seconds 11.88 % in 19356 seconds 11.88 % in 19366 seconds 11.89 % in 19376 seconds 11.90 % in 19386 seconds 11.91 % in 19397 seconds 11.91 % in 19407 seconds 11.91 % in 19418 seconds 11.92 % in 19428 seconds 11.93 % in 19440 seconds 11.93 % in 19450 seconds 11.93 % in 19460 seconds 11.94 % in 19470 seconds 11.95 % in 19480 seconds 11.96 % in 19490 seconds 11.96 % in 19500 seconds 11.97 % in 19510 seconds 11.98 % in 19520 seconds 11.98 % in 19530 seconds 11.99 % in 19541 seconds 12.00 % in 19551 seconds 12.00 % in 19561 seconds 12.01 % in 19571 seconds 12.01 % in 19582 seconds 12.02 % in 19592 seconds 12.03 % in 19603 seconds 12.03 % in 19614 seconds 12.04 % in 19625 seconds 12.04 % in 19635 seconds 12.05 % in 19645 seconds 12.06 % in 19655 seconds 12.07 % in 19665 seconds 12.07 % in 19676 seconds 12.08 % in 19686 seconds 12.08 % in 19696 seconds 12.08 % in 19706 seconds 12.09 % in 19716 seconds 12.09 % in 19727 seconds 12.10 % in 19737 seconds 12.10 % in 19747 seconds 12.11 % in 19757 seconds 12.11 % in 19767 seconds 12.12 % in 19777 seconds 12.13 % in 19788 seconds 12.13 % in 19798 seconds 12.13 % in 19808 seconds 12.14 % in 19819 seconds 12.14 % in 19831 seconds 12.14 % in 19841 seconds 12.14 % in 19851 seconds 12.15 % in 19861 seconds 12.16 % in 19871 seconds 12.16 % in 19881 seconds 12.16 % in 19891 seconds 12.17 % in 19901 seconds 12.17 % in 19911 seconds 12.18 % in 19921 seconds 12.18 % in 19931 seconds 12.18 % in 19941 seconds 12.19 % in 19951 seconds 12.19 % in 19961 seconds 12.20 % in 19971 seconds 12.20 % in 19981 seconds 12.21 % in 20027 seconds 12.22 % in 20043 seconds 12.23 % in 20109 seconds + unset COMMAND + qp run save_natorb + case $1 in + which qp_run + [[ 0 -eq 0 ]] + COMMAND='qp_$@' + eval 'qp_$@' thiophene ++ qp_run save_natorb thiophene + unset COMMAND + qp set determinants n_det_max 1e8 + case $1 in + ezfio set determinants n_det_max 1e8 + case $1 in + shift + _ezfio_set determinants n_det_max 1e8 + _require_ezfio_file + [[ -z thiophene ]] + [[ ! -d thiophene ]] + _require_first_argument determinants n_det_max 1e8 + [[ -z determinants ]] + return 0 + _require_second_argument determinants n_det_max 1e8 + [[ -z n_det_max ]] + [[ -z 1e8 ]] + echo 1e8 + _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 fci + case $1 in + which qp_run + [[ 0 -eq 0 ]] + COMMAND='qp_$@' + eval 'qp_$@' thiophene ++ qp_run fci thiophene 0.02 % in 1 seconds 50.00 % in 0 seconds 16.67 % in 1 seconds 9.09 % in 0 seconds 4.76 % in 1 seconds 2.44 % in 0 seconds 1.23 % in 1 seconds 0.62 % in 1 seconds 0.31 % in 0 seconds 0.16 % in 0 seconds 0.08 % in 0 seconds 0.04 % in 1 seconds 0.02 % in 1 seconds 0.01 % in 1 seconds 0.00 % in 1 seconds 8.09 % in 11 seconds 0.00 % in 1 seconds 3.42 % in 11 seconds 0.00 % in 0 seconds 1.40 % in 10 seconds 3.30 % in 20 seconds 5.09 % in 30 seconds 6.83 % in 40 seconds 8.65 % in 50 seconds 10.49 % in 60 seconds 11.94 % in 70 seconds 16.67 % in 1 seconds 16.67 % in 1 seconds 16.67 % in 1 seconds 16.67 % in 0 seconds 16.67 % in 0 seconds 16.67 % in 1 seconds 16.67 % in 0 seconds 16.67 % in 0 seconds 16.67 % in 1 seconds 16.67 % in 0 seconds 16.67 % in 0 seconds 0.00 % in 1 seconds 0.46 % in 11 seconds 1.46 % in 21 seconds 2.37 % in 31 seconds 3.22 % in 41 seconds 4.12 % in 51 seconds 4.91 % in 61 seconds 5.79 % in 71 seconds 6.70 % in 81 seconds 7.47 % in 91 seconds 8.32 % in 101 seconds 9.07 % in 111 seconds 9.83 % in 121 seconds 10.00 % in 0 seconds 10.00 % in 0 seconds 10.00 % in 0 seconds 10.00 % in 0 seconds 10.00 % in 0 seconds 10.00 % in 0 seconds 10.00 % in 0 seconds 10.00 % in 1 seconds 10.00 % in 1 seconds 10.00 % in 0 seconds 10.00 % in 0 seconds 0.00 % in 2 seconds 0.21 % in 12 seconds 0.66 % in 22 seconds 1.20 % in 32 seconds 1.67 % in 42 seconds 2.17 % in 52 seconds 2.65 % in 62 seconds 3.06 % in 72 seconds 3.48 % in 82 seconds 3.93 % in 92 seconds 4.28 % in 102 seconds 4.85 % in 112 seconds 5.23 % in 122 seconds 5.65 % in 132 seconds 5.98 % in 142 seconds 6.42 % in 152 seconds 6.87 % in 162 seconds 7.19 % in 172 seconds 7.53 % in 182 seconds 7.91 % in 192 seconds 8.25 % in 202 seconds 8.57 % in 212 seconds 8.94 % in 223 seconds 9.29 % in 233 seconds 9.62 % in 243 seconds 9.96 % in 253 seconds 10.26 % in 263 seconds 10.61 % in 276 seconds 10.93 % in 286 seconds 11.22 % in 296 seconds 11.49 % in 306 seconds 11.78 % in 316 seconds 12.04 % in 326 seconds 12.31 % in 336 seconds 12.42 % in 351 seconds 5.56 % in 1 seconds 5.56 % in 1 seconds 5.56 % in 1 seconds 5.56 % in 1 seconds 5.56 % in 1 seconds 5.56 % in 1 seconds 5.56 % in 1 seconds 5.56 % in 1 seconds 5.56 % in 0 seconds 5.56 % in 0 seconds 5.56 % in 1 seconds 5.56 % in 1 seconds 0.00 % in 4 seconds 0.06 % in 15 seconds 0.28 % in 25 seconds 0.50 % in 36 seconds 0.81 % in 46 seconds 1.04 % in 56 seconds 1.30 % in 66 seconds 1.58 % in 76 seconds 1.79 % in 86 seconds 2.12 % in 96 seconds 2.36 % in 106 seconds 2.59 % in 116 seconds 2.83 % in 126 seconds 3.03 % in 136 seconds 3.29 % in 146 seconds 3.51 % in 156 seconds 3.72 % in 166 seconds 3.91 % in 176 seconds 4.14 % in 186 seconds 4.34 % in 196 seconds 4.65 % in 206 seconds 4.84 % in 216 seconds 5.04 % in 226 seconds 5.31 % in 236 seconds 5.44 % in 246 seconds 5.60 % in 256 seconds 5.88 % in 266 seconds 6.13 % 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seconds 40.30 % in 34 seconds 67.16 % in 44 seconds 94.03 % in 54 seconds 1.49 % in 3 seconds 5.97 % in 14 seconds 17.91 % in 24 seconds 37.31 % in 34 seconds 65.67 % in 44 seconds 91.04 % in 54 seconds 1.49 % in 2 seconds 5.97 % in 13 seconds 17.91 % in 23 seconds 37.31 % in 33 seconds 65.67 % in 43 seconds 91.04 % in 53 seconds 1.49 % in 2 seconds 5.97 % in 13 seconds 16.42 % in 23 seconds 37.31 % in 33 seconds 64.18 % in 43 seconds 89.55 % in 53 seconds 1.49 % in 3 seconds 5.97 % in 14 seconds 17.91 % in 24 seconds 37.31 % in 34 seconds 65.67 % in 44 seconds 91.04 % in 54 seconds 1.49 % in 2 seconds 5.97 % in 13 seconds 17.91 % in 23 seconds 38.81 % in 33 seconds 65.67 % in 43 seconds 92.54 % in 53 seconds 1.49 % in 2 seconds 5.97 % in 13 seconds 16.42 % in 23 seconds 37.31 % in 33 seconds 64.18 % in 43 seconds 89.55 % in 53 seconds 1.49 % in 2 seconds 5.97 % in 13 seconds 16.42 % in 23 seconds 37.31 % in 33 seconds 64.18 % in 43 seconds 91.04 % in 53 seconds 1.49 % in 2 seconds 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