7、Lammps-DCU

#!/bin/bash
#SBATCH -J lammps-DCU
#SBATCH -p wzhdnormal
#SBATCH -N 1 
#SBATCH -n 4
#SBATCH --gres=dcu:4
#SBATCH --exclusive

module purge
module load compiler/devtoolset/7.3.1
module load mpi/hpcx/gcc-7.3.1
#module load compiler/rocm/3.3
module load compiler/dtk/21.10
module load apps/Lammps-DCU2/24Dec2020/hpcx-gcc-7.3.1

#srun --mpi=pmix_v3 lmp_hip -sf gpu -pk gpu 2 tpa 8 -i in.lj.5.0
srun --mpi=pmix_v3 lmp_mpi -sf gpu -pk gpu 4 tpa 8 -i in.silica