amber

简介

amber

ARM版AMBER

ARM平台上运行脚本如下(amber.slurm):

#!/bin/bash

#SBATCH --job-name=test
#SBATCH --partition=arm128c256g
#SBATCH -N 2
#SBATCH --ntasks-per-node=128
#SBATCH --output=%j.out
#SBATCH --error=%j.err

source /lustre/share/singularity/commercial-app/amber/activate arm

mpirun -n $SLURM_NTASKS pmemd.MPI ...

使用如下指令提交:

$ sbatch amber.slurm