quantum_espresso

Link to section 'Description' of 'quantum_espresso' Description

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

Link to section 'Versions' of 'quantum_espresso' Versions

Scholar: v6.6a1, v6.7
Gilbreth: v6.6a1, v6.7
Anvil: v6.6a1, v6.7

Link to section 'Module' of 'quantum_espresso' Module

You can load the modules by:

module load ngc
module load quantum_espresso

Link to section 'Example job' of 'quantum_espresso' Example job

Using #!/bin/sh -l as shebang in the slurm job script will cause the failure of some biocontainer modules. Please use #!/bin/bash instead.

To run quantum_espresso on our clusters:

#!/bin/bash
#SBATCH -A myallocation     # Allocation name
#SBATCH -t 1:00:00
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 8
#SBATCH --gpus-per-node=1
#SBATCH --job-name=quantum_espresso
#SBATCH --mail-type=FAIL,BEGIN,END
#SBATCH --error=%x-%J-%u.err
#SBATCH --output=%x-%J-%u.out

module --force purge
ml ngc quantum_espresso