nwchem example script.

CADES/NWCHEM/input

+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

+#!/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