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CNMS
CNMS_Computing_Resources
Commits
e03d673b
Commit
e03d673b
authored
Sep 04, 2020
by
Doak, Peter W
Browse files
nwchem works with srun
parent
45c6d6ee
Changes
2
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CADES/NWCHEM/input
View file @
e03d673b
...
...
@@ -10,4 +10,5 @@ start h2o
H library 6-31g
O library 6-31g
end
set scf:pstat t
task scf
\ No newline at end of file
CADES/NWCHEM/nwchem.slurm
View file @
e03d673b
...
...
@@ -13,13 +13,9 @@ module load env/cades-cnms
module load PE-gnu/3.0
module load nwchem/6.6_p3
export
OMP_NUM_THREADS
=
1
export
SLURM_CPU_BIND
=
"verbose"
echo
$SLURM_JOB_NODELIST
echo
$SLURM_NTASKS
HOSTFILE
=
"nodes.
$SLURM_JOB_ID
"
srun
-l
/bin/hostname |
sort
-n
|
awk
'{print $2}'
|
sed
-e
's/.ornl.gov//'
>
$HOSTFILE
mpirun
-hostfile
$HOSTFILE
-v
--report-bindings
nwchem input 2>&1
>
nwchem_out
# mpirun -v --report-bindings ${LAMMPS_MPI_FLAGS} $LAMMPS -in in.micelle 2>&1 >lammps_out
srun
--cpu-bind
=
cores nwchem input 2>&1
>
nwchem_out
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