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Quantum ESPRESSO is installed for general-purpose CPU nodes. 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 256 MPI processes (1 general-purpose CPU node). Although there is no particular specification for the file name, we named job.sh in this section.
If you need HDF5 output format support, please specify "module load QuantumESPRESSO/7.4.1.hdf5". However, in this case, the .dat format cannot be used. If you use the .dat format, please specify "module load QuantumESPRESSO" (or "module load QuantumESPRESSO/7.4.1") and use it.
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#!/bin/bash #PBS -q OCT #PBS --group=[group name] #PBS -l elapstim_req=01:00:00 #PBS -T intmpi #PBS -v OMP_NUM_THREADS=1 module load BaseApp module load QuantumESPRESSO/7.4.1 cd $PBS_O_WORKDIR mpirun ${NQSV_MPIOPTS} -np 256 pw.x -in psiwat.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.
