Is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

Table of Contents

1. General information
2. How to access the software
3. Example batch scripts
4. Further information / Known issues

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General information

Some of the provided executables:

• pw.x
• cp.x

If you want to see a complete list, you can load the module and find the executables in the directory "${EBROOTQUANTUMESPRESSO}/bin".

Plain MPI version does not support OpenMP, but can run serially with 1 rank only.

How to access the software

You have to load additional modules until you can load QuantumESPRESSO:

module load GCC/11.2.0
module load OpenMPI/4.1.1
module load QuantumESPRESSO/6.8

Available QuantumESPRESSO versions can be listed with module spider QuantumESPRESSO. Specifying a version will list the needed modules: module spider QuantumESPRESSO/6.8

Example batch scripts

Serial Job:

#!/usr/bin/zsh

### Job name
#SBATCH --job-name=QE_SERIAL

### Request the time you need for execution. The full format is D-HH:MM:SS
### You must at least specify minutes or days and hours and may add or
### leave out any other parameters
#SBATCH --time=60

#### Request the memory you need for your job. You can specify this
### in either MB (1024M) or GB (4G).
#SBATCH --mem-per-cpu=3900M

### load modules
module load GCC/11.2.0
module load OpenMPI/4.1.1
module load QuantumESPRESSO/6.8

### start non-interactive batch job
pw.x < graphe.scfb.in

MPI Parallel Job:

#!/usr/bin/zsh

### Job name
#SBATCH --job-name=QE_MPI

### Request the time you need for execution. The full format is D-HH:MM:SS
### You must at least specify minutes or days and hours and may add or
### leave out any other parameters
#SBATCH --time=60

#### Request the memory you need for your job. You can specify this
### in either MB (1024M) or GB (4G).
#SBATCH --mem-per-cpu=3900M

### Request 12 processes, all on a single node
#SBATCH --nodes=1
#SBATCH --ntasks=12

### Load the required modulefiles
module load GCC/11.2.0
module load OpenMPI/4.1.1
module load QuantumESPRESSO/6.8

### start the MPI binary
$MPIEXEC $FLAGS_MPI_BATCH pw.x < graphe.scfb.in

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Further information / Known issues

• QuantumESPRESSO is a Fortran program and Fortran programs (especially OpenMP programs) are known to consume a lot of stack space. As now the default stack limit is set to 'unlimited' you do not need to issue any additional command.