Quantum Espresso at TACC

Last update: May 15, 2024

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 Stampede3, 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

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.

Use the following job scripts for Quantum Espresso runs on Stampede3, Lonestar6 and Frontera.

Sample Job Script: Lonestar6

#!/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 2                                # request 4 nodes 
#SBATCH -n 256                              # 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/7.3                          # setup environment
ibrun pw.x -input qeinput > qe_test.out     # launch job

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/7.3                          # setup environment
ibrun pw.x -input qeinput > qe_test.out     # launch job

Sample Job Script: Stampede3

The script below submits a Quantum Espresso job to Stampede3's skx queue (SkyLake compute nodes), requesting 4 nodes and 192 tasks for a maximum of 4 hours. Refer to Stampede3'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 192                              # 224 total tasks = 56 tasks/node
#SBATCH -p skx                              # submit to "normal" queue 
#SBATCH -t 4:00:00                          # run for 4 hours max 
#SBATCH -A projectname

module load qe/7.3                          # setup environment
ibrun pw.x -input qeinput > qe_test.out     # launch job

References

• Quantum Espresso home page
• Quantum Espresso User Manual