Software: 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.
Available Versions
Anvil: | 6.6a1 6.7 |
---|---|
Gilbreth: | 6.6a1 6.7 |
Scholar: | 6.6a1 6.7 |
Module
You can load the modules by:
module load ngc
module load 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