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:

可用的版本¶

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

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

参考资料¶

• NWChem 文档