48 lines
1.2 KiB
Plaintext
48 lines
1.2 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_Denis/SF-TDDFT/b3lyp
|
|
input file: AVQZ/CBD_sf_td_b3lyp_avqz.inp
|
|
output file: AVQZ/CBD_sf_td_b3lyp_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: qchem48689
|
|
QCSCRATCH: /mnt/beegfs/tmpdir
|
|
QCLOCALSCR:
|
|
QCTMPDIR: /mnt/beegfs/tmpdir
|
|
QCFILEPREF: /mnt/beegfs/tmpdir/qchem48689
|
|
QCSAVEDIR:
|
|
workdirs: /mnt/beegfs/tmpdir/qchem48689
|
|
workdir0: /mnt/beegfs/tmpdir/qchem48689
|
|
partmpdirs =
|
|
#
|
|
# parallel setting
|
|
#
|
|
invalid QCMPI (seq) option
|
|
QCRSH: ssh
|
|
QCMPI: seq
|
|
QCMPIRUN:
|
|
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem48689/hostfile
|
|
|
|
#
|
|
# env setting
|
|
#
|
|
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|