Script slurm-runcry14.sh:

slurm-runcry14.sh

#!/bin/bash
#SBATCH --job-name=runcry14
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --partition=vrt
#SBATCH --mem=8G
#SBATCH --time=0-00:30:00
#SBATCH --account=<account>
 
module load crystal/14/1.0.4
 
runcry14 test00 test00

Script slurm-runmpi14.sh:

slurm-runmpi14.sh

#!/bin/bash
#SBATCH --job-name=runmpi14
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=4
#SBATCH --partition=cpu
#SBATCH --mem=8G
#SBATCH --time=0-00:30:00
#SBATCH --account=<account>
 
module load crystal/14/1.0.4
 
#export CRY14P_MACH="$PWD" # defined in the module
#export CRY14_SCRDIR="/node/$USER/crystal/14" # defined differently in the module
 
srun -n$SLURM_NTASKS hostname -s | sort > machines.LINUX
uniq machines.LINUX > nodes.par
 
runmpi14 $SLURM_NTASKS test00 test00
 
rm -f machines.LINUX
rm -f nodes.par