Quantum Espresso at TACC

Last update: May 19, 2020

Quantum Espresso logo Quantum Espresso (QE) is an integrated suite of open-source codes for electronic-structure calculations and materials modeling at the nanoscale. Quantum Espresso (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is based on density-functional theory, plane waves, and pseudopotentials.

Installations

The latest QE stable release is installed on TACC's Stampede2, Lonestar6 and Frontera systems. Use module commands to load the latest installed version by default, and to list all installed versions. 

$ module load qe
$ module spider qe

You can find extensive documentation for each QE component in the respective Doc directory, for example:

$ cd $TACC_QE_DIR/PW/Doc        # explore PWscf documentation

Running QE

Quantum Espresso executables have many optional command line arguments described in the user manual. QE users may run with their default settings usually with no problem. QE contains many packages and executables and pw.x is the most popular. We strongly recommend you refer to the QE manual to learn how to construct input files, and learn the correct and optimal way to run your codes.

Use the following job scripts for Quantum Espresso runs on Stampede2 and Frontera. To configure a script for Lonestar6, vary the -N and -n directives.

Sample Job Script: Frontera

The script below submits a Quantum Espresso job to Frontera's normal queue (CLX compute nodes), requesting 4 nodes and 224 tasks for a maximum of 4 hours. Refer to Frontera's Running Jobs section for more Slurm options.

#!/bin/bash 
#SBATCH -J qe                               # define the job name
#SBATCH -o qe.%j.out                        # define stdout & stderr output files 
#SBATCH -e qe.%j.err 
#SBATCH -N 4                                # request 4 nodes 
#SBATCH -n 224                              # 224 total tasks = 56 tasks/node
#SBATCH -p normal                           # submit to "normal" queue 
#SBATCH -t 4:00:00                          # run for 4 hours max 
#SBATCH -A projectname

module load qe/6.4.1                        # setup environment
ibrun pw.x -input qeinput > qe_test.out     # launch job

Sample Job Script: Stampede2

The script below submits a Quantum Espresso job to Stampede2's normal queue (KNL compute nodes), requesting 4 nodes and 256 tasks for a maximum of 4 hours. Refer to Stampede2's Running Jobs section for more Slurm options. 

#!/bin/bash 
#SBATCH -J qe                               # define the job name
#SBATCH -o qe.%j.out                        # define stdout & stderr output files 
#SBATCH -e qe.%j.err 
#SBATCH -N 4                                # request 4 nodes 
#SBATCH -n 256                              # 256 total tasks = 64 tasks/node
#SBATCH -p normal                           # submit to <code>normal</code> queue 
#SBATCH -t 4:00:00                          # run for 4 hours max 
#SBATCH -A projectname

module load qe/6.2.1                        # setup environment
ibrun pw.x -input qeinput > qe_test.out     # launch job

References