SMASH is an Open Source Software package for massively parallel quantum chemical calculations. The software is capable of energy and geometry optimization calculations of the Hartree-Fock method, the DFT method and the MP2 method for nano-sized molecules without splitting or fragmenting. The official website is here.
SMASH execution is only allowed for batch request processing. Example job scripts and job execution methods are described below.
Writing a Job Script
The following example is a job script for running SMASH with 2MPI processes x 38 threads (using 1 node). There is no specific file name, but in this section, it is job.sh.
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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=38 module load BaseApp/2021 module load smash/2.2.0 cd $PBS_O_WORKDIR mpirun ${NQSV_MPIOPTS} -np 2 smash < b3lyp-energy.inp |
For other lines of the job script, see here.
How to execute
You can submit your job with qsub command.
% 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.
