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Automatically append input file to nwchemcmd

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This commit is contained in:
jboschen
2019-10-02 11:11:50 -05:00
parent 214850088b
commit 80168d0d5a
2 changed files with 4 additions and 4 deletions
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4
examples/COUPLE/lammps_nwchem/README
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@ -186,7 +186,7 @@ File mode of messaging:
% python nwchem_wrap.py file pw w.nw
% mpirun -np 2 lmp_mpi -v mode file < in.client.h2o
% python nwchem_wrap.py file ao h2o_dft.nw
% python nwchem_wrap.py file ao h2o.nw
ZMQ mode of messaging:
@ -194,4 +194,4 @@ ZMQ mode of messaging:
% python nwchem_wrap.py zmq pw w.nw
% mpirun -np 2 lmp_mpi -v mode zmq < in.client.h2o
% python nwchem_wrap.py zmq ao h2o_dft.nw
% python nwchem_wrap.py zmq ao h2o.nw

4
examples/COUPLE/lammps_nwchem/nwchem_wrap.py
View File

@ -39,7 +39,7 @@ from cslib import CSlib
# comment out 2nd line once 1st line is correct for your system
nwchemcmd = "mpirun -np 1 /usr/bin/nwchem nwchem_lammps.nw > "
nwchemcmd = "mpirun -np 1 /usr/bin/nwchem"
nwchemcmd = "touch tmp"
# enums matching FixClientMD class in LAMMPS
@ -418,7 +418,7 @@ while 1:
i += 1
log = "nwchem_lammps.out"
archive = "nwchem_logs/nwchem_lammps" + str(i) + ".out"
cmd = nwchemcmd + log
cmd = nwchemcmd + " nwchem_lammps.nw > " log
print("\nLaunching NWChem ...")
print(cmd)
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)