Commit 45c6d6ee authored by Doak, Peter W's avatar Doak, Peter W
Browse files

nwchem example script.

parent 16b5a60e
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
#!/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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