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ICHEC Software

Information about software packages installed on the ICHEC systems.

OpenMX

Versions Installed

Fionn: 3.7.8

Description

OpenMX (Open source package for Material eXplorer) is a program package for nano-scale material simulations based on density functional theories (DFT) and pseudo-atomic localized basis functions. Since the code is designed for the realization of large-scale ab initio calculations on parallel computers, it is anticipated that OpenMX can be a useful and powerful tool for nano-scale material sciences in a wide variety of systems such as biomaterials, carbon nanotubes, magnetic materials, and nanoscale conductors.

License

OpenMX is licensed to the public under the terms of the GNU Public License (GPL).

Benchmarks

N/A.

Job Submission Example for Fionn

#!/bin/sh
#PBS -N MyJobName
#PBS -l walltime=00:10:00
#PBS -l nodes=1:ppn=24
#PBS -A MyProjectCode
#PBS -r n

cd $PBS_O_WORKDIR
module load molmodel openmx/gcc/3.7.8
mpirun openmx MyJobInputFile > MyJobOutputFile

Hybrid MPI & MPI script.

#!/bin/sh
#PBS -N MyJobName
#PBS -l walltime=00:10:00
#PBS -l nodes=1:ppn=24
#PBS -A MyProjectCode
#PBS -r n

cd $PBS_O_WORKDIR
module load molmodel openmx/gcc/3.7.8

export MKL_NUM_THREADS=6
hosts=$(pwd)/hosts-$PBS_JOBID
sort -u $PBS_NODEFILE > $hosts
mpirun -ppn 4 openmx MyJobInputFile -nt 6 > MyJobOutputFile

Additional Notes

Please refer to this document for advices on how to use effectively the MPI/OpenMP mixed mode.

Further information can be obtained at http://www.openmx-square.org/.

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