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.
Quantum ESPRESSO is available as a module on Apocrita. Currently only an MPI build is available.
Usage¶
To run the default installed version of Quantum ESPRESSO, simply load the qe
module:
module load qe
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 qe
export ESPRESSO_TMPDIR=${TMPDIR}
mpirun -np ${NSLOTS} pw.x < qe.in