NWChem

简介

NWChem provides many methods for computing the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. Its classical molecular dynamics capabilities provide for the simulation of macromolecules and solutions, including the computation of free energies using a variety of force fields. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations.

NWChem software can handle:

  • Biomolecules, nanostructures, and solid-state

  • From quantum to classical, and all combinations

  • Ground and excited-states

  • Gaussian basis functions or plane-waves

  • Scaling from one to thousands of processors

  • Properties and relativistic effects

可用的版本

版本

平台

构建方式

模块名

6.8.1

cpu

Spack

nwchem/6.8.1-intel-19.0.4-impi

算例下载

wget https://nwchemgit.github.io/c240_631gs.nw

编辑文件,删除 第6行的 scratch_dir /scratch

运行示例

#!/bin/bash
#SBATCH --job-name=nwchem
#SBATCH --partition=small
#SBATCH --output=%j.out
#SBATCH --error=%j.err
#SBATCH -N 1
#SBATCH --ntasks-per-node=10

ulimit -l unlimited
ulimit -s unlimited

module load intel/19.0.4
module load nwchem/6.8.1-intel-19.0.4-impi

mpirun -np $SLURM_NTASKS nwchem c240_631gs.nw > c240_631gs.out

警告

软件运行需要库环境,加载时会自动创建 ~/.nwchemrc 文件。

使用如下脚本提交作业

sbatch test.slurm

运行结果见 c240_631gs.out

运行时间

π2.0

nwchem/6.8.1-intel-19.0.4-impi

核数

10

20

CPU_time

1h50m37s

54m44s

参考资料


最后更新: 2024 年 11 月 22 日