SALMOM is an Open Source Software package based on first-principles calculations targeting researches related to interaction between light and materials. The software can be used for photo-excited electron dynamics and light propagation simulations based on time-dependent density functional theory using real-time and real-space grid method. For the official website, please visit here.
SALMON execution is only allowed to process by batch request. Examples of job scripts and job execution methods are described below.
Writting a job script
The following example is a job script to run SALMON with 4MPI process x 2 threads (using 1 node). There is no specific file name, but it is job.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 -b 1 #PBS -v OMP_NUM_THREADS=2 module load BaseApp module load salmon/2.0.1 cd $PBS_O_WORKDIR mpirun ${NQSV_MPIOPTS} -np 4 salmon < C2H2_gs.inp |
For other lines of the job script, see here.
how to execute
Submit the job script you created.
% qsub job.sh
How to check the status of the submitted job is here. When the execution is finished, the calculation result is output to the result file.
