mkdir playground
cd playground
 
wget https://raw.githubusercontent.com/cp2k/cp2k/master/benchmarks/QS/H2O-32.inp
 
singularity run --bind $PWD/H2O-32.inp:/opt/cp2k/data/H2O-32.inp /share/app/sif/cp2k_latest.sif mpiexec -genv OMP_NUM_THREADS=2 -np 3 cp2k H2O-32.inp

提交脚本

#!/bin/bash
 
#SBATCH --partition=cpu
#SBATCH --job-name=RPA
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=2
#SBATCH --cpus-per-task=32
#SBATCH --output=%j.out
#SBATCH --error=%j.err
 
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
 
module load mpi
 
mpirun -n $SLURM_NTASKS singularity exec --bind /data/home/pengge/playground/H2O-32.inp:/opt/cp2k/data/H2O-32.inp /share/app/sif/cp2k_latest.sif cp2k H2O-32.inp

singularity run mpiexec -np 与 mpirun -np singularity exec的区别