Quantum ESPRESSO

简介

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

Quantum ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License.

π 集群上的 Quantum ESPRESSO

查看 π 集群上已编译的软件模块:

$ module avail espresso

调用该模块:

$ module load quantum-espresso/6.6

CPU版 Quantum ESPRESSO

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。脚本名称可设为 slurm.test

#!/bin/bash

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

ulimit -s unlimited
ulimit -l unlimited

module load quantum-espresso

srun --mpi=pmi2 pw.x -i test.in

使用如下指令提交:

$ sbatch slurm.test

ARM版 Quantum ESPRESSO

#!/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

module use /lustre/share/singularity/aarch64
module load quantum-espresso/6.6

mpirun -n $SLURM_NTASKS pw.x -i test.in

使用如下指令提交:

$ sbatch slurm.test

参考资料