Quantum_espresso
Introduction
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. For more information, please check: NGC: https://ngc.nvidia.com/catalog/containers/hpc:quantum_espresso
Versions
v6.6a1
v6.7
Commands
mpirun
pw.x
Module
You can load the modules by:
module load ngc
module load quantum_espresso
Example job
Warning
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 --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