ICHEC Software
Information about software packages installed on the ICHEC systems.
Quantum Espresso
Versions Installed
Stokes: 4.0.5 / 4.1 / 4.2
Stoney: 4.1
Description
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
License
Quantum Espresso is licensed to the public under the terms of the GNU Public License (GPL) Version 2.Benchmarks
N/A.
Job Submission Example
#!/bin/bash
#PBS -N MyJobName
#PBS -j oe
#PBS -r n
#PBS -A MyAccountNo
#PBS -l nodes=1:ppn=8
#PBS -l walltime=00:10:00
module load quantum-espresso
cd $PBS_O_WORKDIR
mpiexec pw.x < MyInputFile > MyOutputFile
#PBS -N MyJobName
#PBS -j oe
#PBS -r n
#PBS -A MyAccountNo
#PBS -l nodes=1:ppn=8
#PBS -l walltime=00:10:00
module load quantum-espresso
cd $PBS_O_WORKDIR
mpiexec pw.x < MyInputFile > MyOutputFile
Additional Notes
To run Quantum Espresso in parallel one should first load the appropriate module:
module load quantum-espresso
Further information can be obtained at http://www.quantum-espresso.org/.