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ICHEC Software

Information about software packages installed on the ICHEC systems.

Quantum Espresso

Versions Installed

Fionn: 5.0.3-rev10599/5.1-rev11071/5.1-rev11200

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 on Fionn

#!/bin/bash
#PBS -N MyJobName
#PBS -j oe
#PBS -r n
#PBS -A MyAccountNo
#PBS -l nodes=1:ppn=24
#PBS -l walltime=00:10:00

module load molmodel QuantumESPRESSO/intel/5.1-rev11200
cd $PBS_O_WORKDIR
mpirun pw.x < MyInputFile > MyOutputFile

Further information can be obtained at http://www.quantum-espresso.org/.

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