Quantum ESPRESSO¶
Quantum ESPRESSO is an integrated suite for quantum chemistry methods of electronic-structure calculation and materials modelling at the nanoscale. It is based on density-functional theory, plane waves basis sets, and pseudopotentials.
Installation¶
Quantum ESPRESSO can be installed from the Conda Forge Anaconda channel by loading the Miniforge module and then creating a Conda environment and installing Quantum ESPRESSO into it (output below truncated):
$ module load miniforge
$ mamba create --quiet --yes --name qe_env
$ mamba activate qe_env
(qe_env) $ mamba install conda-forge::qe
Looking for: ['conda-forge::qe']
...
Updating specs:
- conda-forge::qe
...
Confirm changes: [Y/n] Y
...
Downloading and Extracting Packages:
Preparing transaction: done
Verifying transaction: done
Executing transaction: done
Usage¶
To run Quantum ESPRESSO, simply load the miniforge module and activate the
Conda environment you previously created (see above for details):
$ module load miniforge
$ mamba activate qe_env
(qe_env) $ [Quantum ESPRESSO command]
Using ${TMPDIR}
${TMPDIR} is set by the scheduler to a local node disk which is
significantly faster than using GPFS. Quantum Espresso has high I/O usage
so it will benefit from using the local storage
for temporary space.
This can be done by setting the ESPRESSO_TMPDIR variable to ${TMPDIR}.
Example job¶
Parallel job¶
Here is an example job running on 96 cores across 2 ddy nodes with MPI:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe parallel 96
#$ -l infiniband=ddy-i
#$ -l h_rt=240:0:0
module load miniforge
mamba activate qe_env
export ESPRESSO_TMPDIR=${TMPDIR}
mpirun -np ${NSLOTS} pw.x < qe.in