397 lines
26 KiB
Plaintext
397 lines
26 KiB
Plaintext
+ INPUT=pyrazine
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+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
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++ QP_ROOT=/NOT/FOUND
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++ case "$(ps -p $$ -ocomm=)" in
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+++ ps -p 36986 -ocomm=
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+++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
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++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
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+++ cd /users/p18005/veril/tmpdir/qp2
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+++ pwd -P
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++ export QP_ROOT=/tmpdir/veril/qp2
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++ QP_ROOT=/tmpdir/veril/qp2
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++ WD=/users/p18005/veril/tmpdir/Ec/pyrazine/cc-pvdz
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++ cd /tmpdir/veril/qp2/etc
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++ for SCRIPT in '*.rc'
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++ source 00.qp_root.rc
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+++ export QP_ROOT=/tmpdir/veril/qp2
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+++ QP_ROOT=/tmpdir/veril/qp2
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++ for SCRIPT in '*.rc'
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++ source autocomplete.rc
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++++ ps -p 36986 -ocomm=
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+++ [[ slurm_script == \z\s\h ]]
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++ for SCRIPT in '*.rc'
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++ source configure.rc
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+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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+++++ ps -p 36986 -ocomm=
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++++ [[ slurm_script == \z\s\h ]]
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+++ complete -F _configure_Complete configure
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++ for SCRIPT in '*.rc'
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++ source ezfio.rc
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+++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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+++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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+++++ ps -p 36986 -ocomm=
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++++ [[ slurm_script == \z\s\h ]]
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+++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
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++ for SCRIPT in '*.rc'
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++ source irpf90.rc
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+++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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+++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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+++ export PATH=/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
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+++ PATH=/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
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+++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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+++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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+++++ ps -p 36986 -ocomm=
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++++ [[ slurm_script == \z\s\h ]]
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+++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
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++ for SCRIPT in '*.rc'
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++ source libraries.rc
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+++ QP_LIB=
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++ for SCRIPT in '*.rc'
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++ source local.rc
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++ for SCRIPT in '*.rc'
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++ source ninja.rc
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+++ export NINJA=/tmpdir/veril/qp2/bin/ninja
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+++ NINJA=/tmpdir/veril/qp2/bin/ninja
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++ for SCRIPT in '*.rc'
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++ source ocaml.rc
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+++ [[ -z '' ]]
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+++ export OPAMROOT=/tmpdir/veril/qp2/external/opam
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+++ OPAMROOT=/tmpdir/veril/qp2/external/opam
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+++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
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+++ true
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++ for SCRIPT in '*.rc'
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++ source paths.rc
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+++ QP_PYTHON=
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source ezfio.rc
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++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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++++++ ps -p 36986 -ocomm=
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+++++ [[ slurm_script == \z\s\h ]]
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++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source irpf90.rc
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++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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++++ export PATH=/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
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++++ PATH=/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
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++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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++++++ ps -p 36986 -ocomm=
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+++++ [[ slurm_script == \z\s\h ]]
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++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source ninja.rc
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++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
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++++ NINJA=/tmpdir/veril/qp2/bin/ninja
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source ocaml.rc
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++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
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++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
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++++ true
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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++++ 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
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++++ eval 'value_1=${PYTHONPATH}'
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+++++ value_1=
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++++ [[ -z '' ]]
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++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
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+++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
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+++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
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++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
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++++ eval 'value_1=${PATH}'
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+++++ value_1=/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
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++++ [[ -z /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 ]]
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++++ 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:/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
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+++ 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/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
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+++ 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/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
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++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
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++++ eval 'value_1=${LD_LIBRARY_PATH}'
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+++++ value_1=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
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++++ [[ -z /usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]]
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++++ echo /tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
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+++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
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+++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
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++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
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++++ eval 'value_1=${LIBRARY_PATH}'
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+++++ value_1=/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
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++++ [[ -z /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 ]]
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++++ echo /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
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+++ export LIBRARY_PATH=/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:/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=
|
|
++++ [[ -z '' ]]
|
|
++++ echo /tmpdir/veril/qp2/include:
|
|
+++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:
|
|
+++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:
|
|
++ for SCRIPT in '*.rc'
|
|
++ source qp.rc
|
|
++++ ps -p 36986 -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 36986 -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/pyrazine/cc-pvdz
|
|
++ [[ -z /tmpdir/veril/qp2 ]]
|
|
+ set -e
|
|
+ qp set_file pyrazine
|
|
+ case $1 in
|
|
+ [[ -d pyrazine ]]
|
|
+ ezfio set_file pyrazine
|
|
+ case $1 in
|
|
+ shift
|
|
+ _ezfio_set_file pyrazine
|
|
+ _require_first_argument pyrazine
|
|
+ [[ -z pyrazine ]]
|
|
+ return 0
|
|
+ [[ ! -d pyrazine ]]
|
|
+ export EZFIO_FILE=pyrazine
|
|
+ EZFIO_FILE=pyrazine
|
|
+ _ezfio_info 'Set file pyrazine'
|
|
+ :
|
|
+ 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 pyrazine ]]
|
|
+ [[ ! -d pyrazine ]]
|
|
+ _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 pyrazine ]]
|
|
+ [[ ! -d pyrazine ]]
|
|
+ _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 pyrazine ]]
|
|
+ [[ ! -d pyrazine ]]
|
|
+ _require_first_argument determinants s2_eig False
|
|
+ [[ -z determinants ]]
|
|
+ return 0
|
|
+ _require_second_argument determinants s2_eig False
|
|
+ [[ -z s2_eig ]]
|
|
+ [[ -z False ]]
|
|
+ _ezfio_py set determinants s2_eig
|
|
+ echo False
|
|
+ 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 pyrazine ]]
|
|
+ [[ ! -d pyrazine ]]
|
|
+ _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_$@' pyrazine
|
|
++ qp_run scf pyrazine
|
|
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_$@' pyrazine
|
|
++ qp_set_frozen_core pyrazine
|
|
+ unset COMMAND
|
|
+ qp set determinants n_states 10
|
|
+ case $1 in
|
|
+ ezfio set determinants n_states 10
|
|
+ case $1 in
|
|
+ shift
|
|
+ _ezfio_set determinants n_states 10
|
|
+ _require_ezfio_file
|
|
+ [[ -z pyrazine ]]
|
|
+ [[ ! -d pyrazine ]]
|
|
+ _require_first_argument determinants n_states 10
|
|
+ [[ -z determinants ]]
|
|
+ return 0
|
|
+ _require_second_argument determinants n_states 10
|
|
+ [[ -z n_states ]]
|
|
+ [[ -z 10 ]]
|
|
+ echo 10
|
|
+ _ezfio_py set determinants n_states
|
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
|
|
+ return 0
|
|
+ qp run cis
|
|
+ case $1 in
|
|
+ which qp_run
|
|
+ [[ 0 -eq 0 ]]
|
|
+ COMMAND='qp_$@'
|
|
+ eval 'qp_$@' pyrazine
|
|
++ qp_run cis pyrazine
|
|
0.02 % in 1 seconds
|
|
|
|
+ unset COMMAND
|
|
+ qp run save_natorb
|
|
+ case $1 in
|
|
+ which qp_run
|
|
+ [[ 0 -eq 0 ]]
|
|
+ COMMAND='qp_$@'
|
|
+ eval 'qp_$@' pyrazine
|
|
++ qp_run save_natorb pyrazine
|
|
+ unset COMMAND
|
|
+ qp run scf
|
|
+ case $1 in
|
|
+ which qp_run
|
|
+ [[ 0 -eq 0 ]]
|
|
+ COMMAND='qp_$@'
|
|
+ eval 'qp_$@' pyrazine
|
|
++ qp_run scf pyrazine
|
|
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_$@' pyrazine
|
|
++ qp_set_frozen_core pyrazine
|
|
+ unset COMMAND
|
|
+ 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 pyrazine ]]
|
|
+ [[ ! -d pyrazine ]]
|
|
+ _require_first_argument determinants n_states 1
|
|
+ [[ -z determinants ]]
|
|
+ return 0
|
|
+ _require_second_argument determinants n_states 1
|
|
+ [[ -z n_states ]]
|
|
+ [[ -z 1 ]]
|
|
+ _ezfio_py set determinants n_states
|
|
+ echo 1
|
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
|
|
+ return 0
|
|
+ qp run fci
|
|
+ case $1 in
|
|
+ which qp_run
|
|
+ [[ 0 -eq 0 ]]
|
|
+ COMMAND='qp_$@'
|
|
+ eval 'qp_$@' pyrazine
|
|
++ qp_run fci pyrazine
|
|
0.02 % in 0 seconds
|
|
|
|
50.00 % in 1 seconds
|
|
|
|
16.67 % in 0 seconds
|
|
|
|
9.09 % in 0 seconds
|
|
|
|
4.76 % in 0 seconds
|
|
|
|
2.44 % in 0 seconds
|
|
|
|
1.23 % in 1 seconds
|
|
|
|
0.62 % in 1 seconds
|
|
|
|
0.31 % in 0 seconds
|
|
|
|
0.16 % in 1 seconds
|
|
|
|
0.08 % in 1 seconds
|
|
|
|
0.04 % in 1 seconds
|
|
|
|
0.02 % in 1 seconds
|
|
16.97 % in 11 seconds
|
|
|
|
0.01 % in 1 seconds
|
|
8.83 % in 11 seconds
|
|
|
|
0.00 % in 1 seconds
|
|
4.43 % in 11 seconds
|
|
9.01 % in 21 seconds
|
|
|
|
0.00 % in 1 seconds
|
|
2.07 % in 11 seconds
|
|
4.54 % in 21 seconds
|
|
6.81 % in 31 seconds
|
|
|
|
0.00 % in 1 seconds
|
|
0.87 % in 11 seconds
|
|
1.84 % in 21 seconds
|
|
3.00 % in 31 seconds
|
|
4.17 % in 41 seconds
|
|
5.24 % in 51 seconds
|
|
6.22 % in 61 seconds
|
|
7.38 % in 71 seconds
|
|
8.44 % in 81 seconds
|
|
9.56 % in 91 seconds
|
|
10.65 % in 101 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
|
|
|
|
16.67 % in 0 seconds
|
|
|
|
16.67 % in 0 seconds
|
|
|
|
16.67 % in 0 seconds
|
|
|
|
0.00 % in 1 seconds
|
|
0.33 % in 11 seconds
|
|
0.78 % in 21 seconds
|
|
1.41 % in 31 seconds
|