NWChem

简介

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.

π 集群上的NWChem

Pi2.0 系统中已经预装 NWChem-6.8.1 (GNU+cpu 版本),可用以下命令加载:

$ module load nwchem/6.8.1-gcc-8.3.0-openblas-openmpi

π 集群上的Slurm脚本 slurm.test

在 cpu 队列上,总共使用 40 核 (n = 40) cpu 队列每个节点配有 40 核,所以这里使用了 1 个节点:

#!/bin/bash

#SBATCH -J nechem_test
#SBATCH -p cpu
#SBATCH -n 40
#SBATCH --ntasks-per-node=40
#SBATCH -o %j.out
#SBATCH -e %j.err

module load nwchem/6.8.1-gcc-8.3.0-openblas-openmpi

ulimit -s unlimited
ulimit -l unlimited

srun --mpi=pmi2 nwchem

并使用如下指令提交:

$ sbatch slurm.test

参考资料