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CNMS
CNMS_Computing_Resources
Commits
45c6d6ee
Commit
45c6d6ee
authored
Sep 04, 2020
by
Doak, Peter W
Browse files
nwchem example script.
parent
16b5a60e
Changes
2
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CADES/NWCHEM/input
0 → 100644
View file @
45c6d6ee
start h2o
title "Water in 6-31g basis set"
geometry units au
O 0.00000000 0.00000000 0.00000000
H 0.00000000 1.43042809 -1.10715266
H 0.00000000 -1.43042809 -1.10715266
end
basis
H library 6-31g
O library 6-31g
end
task scf
\ No newline at end of file
CADES/NWCHEM/nwchem.slurm
0 → 100644
View file @
45c6d6ee
#!/bin/bash -l
#SBATCH -J sample_job
#SBATCH -p batch
#SBATCH --nodes 2
#SBATCH --ntasks-per-node 32
#SBATCH --cpus-per-task 1
#SBATCH --exclusive
#SBATCH --mem=100g
#SBATCH -A cnms
#SBATCH -t 00:30:00
module load
env
/cades-cnms
module load PE-gnu/3.0
module load nwchem/6.6_p3
export
OMP_NUM_THREADS
=
1
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
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