OpenMX is an open-source software package for first-principles calculations. Using atom-centered localized basis functions and pseudopotentials, it performs electronic structure calculations for a wide range of physical systems, including crystals, interfaces, and solutions. For the official website, please refer to here.
Execution of OpenMX is permitted only via batch job submission. Examples of job scripts and instructions for job execution are provided below.
Writing a Job Script
The following example shows a job script for running OpenMX on the OCTOPUS general-purpose CPU nodes with 2 MPI processes × 8 threads (using one node). There is no strict requirement for the file name, but in this section it is referred to as openmx.sh. For details on other lines in the job script, please refer to here.
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#!/bin/bash #PBS -q OCT #PBS --group=【group name】 #PBS -l elapstim_req=01:00:00 #PBS -T intmpi #PBS -l cpunum_job=16 #PBS -b 1 #PBS -v OMP_NUM_THREADS=8 module load BaseApp module load OpenMX/3.9.9 cd $PBS_O_WORKDIR mpirun ${NQSV_MPIOPTS} -np 2 openmx Methane.dat -nt ${OMP_NUM_THREADS} > met.std |
OpenMX is installed in the following directory. In the job script, the PATH is configured using the module load command.
/system/apps/rhel9/cpu/OpenMX/InteloneAPI2025.2.0/3.9.9/bin/
VPS and PAO (pseudopotentials and basis functions) are installed in the following directory.
/system/apps/rhel9/cpu/OpenMX/InteloneAPI2025.2.0/3.9.9/DFT_DATA19
VPS and PAO (Pseudopotentials and Basis) are specified by the following keyword in an input file.
DATA.PATH /system/apps/rhel8/cpu/OpenMX/inteloneAPI2023.0/3.9.9/DFT_DATA19
Execution Method
Submit the job script you created.
% qsub openmx.sh
For information on how to check the status of submitted jobs, see here. Once the execution is complete, the calculation results will be output to the result files.
