50 lines
1.3 KiB
Plaintext
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/SF-TDDFT/M11/AVDZ
|
||
|
|
input file: CBD_sf_td_M11_avdz.inp
|
||
|
|
output file: CBD_sf_td_M11_avdz.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: qchem37772
|
||
|
|
QCSCRATCH: /mnt/beegfs/tmpdir
|
||
|
|
QCLOCALSCR:
|
||
|
|
QCTMPDIR: /mnt/beegfs/tmpdir
|
||
|
|
QCFILEPREF: /mnt/beegfs/tmpdir/qchem37772
|
||
|
|
QCSAVEDIR:
|
||
|
|
workdirs: /mnt/beegfs/tmpdir/qchem37772
|
||
|
|
workdir0: /mnt/beegfs/tmpdir/qchem37772
|
||
|
|
partmpdirs =
|
||
|
|
#
|
||
|
|
# parallel setting
|
||
|
|
#
|
||
|
|
invalid QCMPI (seq) option
|
||
|
|
QCRSH: ssh
|
||
|
|
QCMPI: seq
|
||
|
|
QCMPIRUN:
|
||
|
|
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37772/hostfile
|
||
|
|
|
||
|
|
#
|
||
|
|
# env setting
|
||
|
|
#
|
||
|
|
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||
|
|
remove work dirs /mnt/beegfs/tmpdir/qchem37772.0 -- /mnt/beegfs/tmpdir/qchem37772.-1
|
||
|
|
rm -rf /mnt/beegfs/tmpdir/qchem37772
|