OpenMX is an Open Source Software package for the first-principles calculations. Using atom-localized basis functions and pseudopotential method, the software performs the electronic state computations for a wide range of physics systems such as crystals, interfaces, solutions. For the official website, please visit here.
Only processing by batch request is permitted to execute OpenMX. Examples of job scripts and job execution methods are described below.
Writing a Job Script
The following example is a job script for running OpenMX with 2MPI process x 76 threads (using 2 nodes). There is no particular specification for the file name, but it is called openmx.sh in this section.
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#!/bin/bash #PBS -q SQUID #PBS -l cpunum_job=76 #PBS --group=[group name] #PBS -l elapstim_req=01:00:00 #PBS -T intmpi #PBS -b 2 #PBS -v OMP_NUM_THREADS=76 module load BaseCPU module load BaseApp module load OpenMX/3.9 cd $PBS_O_WORKDIR mpirun ${NQSV_MPIOPTS} -np 2 openmx Methane.dat -nt 76 |
OpenMX is installed in the following directory. In the job script, PATH is set by module load command.
/system/apps/rhel8/cpu/OpenMX/intel2020u4/3.9/openmx3.9/work/openmx
VPS and PAO (Pseudopotential and Basis) are installed in the following locations.
/system/apps/rhel8/cpu/OpenMX/intel2020u4/3.9/openmx3.9/work/DFT_DATA19
For other lines of the job script, see here.
how to execute
Submit the job script you created.
% qsub openmx.sh
How to check the status of submitted jobs is here.
When the execution is finished, the calculation result is output to the result file.
