OpenMX (Open source package for Material eXplorer)

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OpenMX (Open source package for Material eXplorer)

OpenMX（Open source package for Material eXplorer）is a density functional theory (DFT) software package based on the pseudo atomic basis with norm-conserved pseudopotentials.

Webpages

公式Official page: http://www.openmx-square.org/
MateriApps: https://ma.issp.u-tokyo.ac.jp/en/app/649

Official Documents

Version 3.9

Installed versions (2023-05-22)

3.9.9

How to use OpenMX on ISSP Supercomputer System B

Executable binary file

/home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/openmx/openmx-3.9.9-1/bin/openmx

Directory where VPS and PAO (pseudopotentials and atomic basis) are installed

/home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/openmx/openmx-3.9.9-1/DFT_DATA19/

Add the following line to the input file of openmx to use VPS and PAO.

data.path /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/openmx/openmx-3.9.9-1/DFT_DATA19/

Sample input files

/home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/openmx/sample_script/openmx.sh

/home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/openmx/openmx-3.9.9-1/work/

How to use OpenMX on System B

Copy a sample job script and an input file (e.g., Methane.dat) to the working directory (in this case, the current directory)

$ cp /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/openmx/sample_jobscript/openmx.sh .

$ cp /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/openmx/openmx-3.9.9-1/work/Methane.dat .

Add the following line to the end of the input file (Methane.dat)

data.path /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/openmx/openmx-3.9.9-1/DFT_DATA19/

Submit a job

Replace input.dat in the last line of the job script file, openmx.sh, with Methane.dat, and then run the following command

$ sbatch openmx.sh

For details of compilation options, see

/home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/openmx/openmx-3.9.9-1.log

How to use OpenMX on SystemC

There are two differences from usage on SystemB

  • Replace oneapi_compiler_classic-2023.0.0--openmpi-4.1.5with PrgEnv-intel_8.3.3
  • Use qsub command instead of sbatch command.