ABINIT

简介

ABINIT is a DFT code based on pseudopotentials and a planewave basis, which calculates the total energy, charge density and electronic structure for molecules and periodic solids. In addition to many other features, it provides the time dependent DFT, or many-body perturbation theory (GW approximation) to compute the excited states.

π 集群上的 ABINIT

查看 π 集群上已编译的软件模块:

$ module avail abinit

调用该模块:

$ module load abinit/8.10.3-gcc-9.2.0-openblas-openmpi

π 集群上的 Slurm 脚本 slurm.test

在 cpu 队列上,总共使用 80 核 (n = 80) cpu 队列每个节点配有 40核,所以这里使用了 2 个节点:

#!/bin/bash

#SBATCH -J abinit_test
#SBATCH -p cpu
#SBATCH -n 80
#SBATCH --ntasks-per-node=40
#SBATCH -o %j.out
#SBATCH -e %j.err

module load abinit

srun --mpi=pmi2 abinit < example.in

π 集群上提交作业

$ sbatch slurm.test

参考资料