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QuantumESPRESSO is installed for general-purpose CPU, GPU and Vector nodes.Also, a part of packages(Vector: PW only. GPU: PW, CP only) is supported, other packages are not available. Only processing by batch request is allowed. The example of the job script and the job execution method is explained below.
Writing a job script: general-purpose CPU nodes
The following example is a job script for the 76 MPI processes (1 general-purpose CPU node group). Although there is no particular specification for the file name, we named job.sh in this section.
*If you use DOS calculation, please specify "module load QuantumESPRESSO/7.2v2" instead of "module load QuantumESPRESSO/7.2".
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#!/bin/bash #PBS -q SQUID #PBS --group=[group name] #PBS -l elapstim_req=01:00:00 #PBS -T intmpi module load BaseApp module load QuantumESPRESSO/7.2 cd $PBS_O_WORKDIR mpirun ${NQSV_MPIOPTS} -np 76 pw.x -in psiwat.in |
For other lines of the job script, see here.
Writing a job script: GPU nodes
The following example is a job script for the 76 MPI processes (1 GPU node group). Although there is no particular specification for the file name, we named job.sh in this section.
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#!/bin/bash #PBS -q SQUID #PBS --group=[group name] #PBS -l elapstim_req=01:00:00 #PBS -l gpunum_job=8 #PBS -T openmpi module load BaseApp module load QuantumESPRESSO/7.0.GPU cd $PBS_O_WORKDIR mpirun ${NQSII_MPIOPTS} -np 76 pw.x -in psiwat.in |
For other lines of the job script, see here.
Writing a job script
The following example is a job script for the 80 MPI processes (1 vector node group / 8 SX-Aurora TSUBASA are used). Although there is no particular specification for the file name, we named job.sh in this section.
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#!/bin/bash #PBS -q SQUID #PBS --group=[group name] #PBS -l elapstim_req=01:00:00 #PBS --venode=8 #PBS -T necmpi module load BaseApp module load QuantumESPRESSO/6.4.1.VEC export LM=`which pw.x` cd $PBS_O_WORKDIR mpirun -version /opt/nec/ve/bin/mpisep.sh ${LM} -np 80 -npool 2 -nband 1 -ntg 1 -ndiag 4 -input ausurf.in |
For other lines of the job script, see here.
Execution method
You can submit your job script 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.
