CBD/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/slurm-1157528.out
2021-03-22 16:57:11 +01:00

50 lines
1.3 KiB
Plaintext

You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ
input file: CBD_sf_td_CAMB3LYP_avqz.inp
output file: CBD_sf_td_CAMB3LYP_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem29023
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem29023
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem29023
workdir0: /mnt/beegfs/tmpdir/qchem29023
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem29023/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem29023.0 -- /mnt/beegfs/tmpdir/qchem29023.-1
rm -rf /mnt/beegfs/tmpdir/qchem29023