Quantum espresso/Parallel

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For parallel Quantum ESPRESSO jobs, you need to prefix the binary with the mpirun command:

bsub -n X [LSF options] "mpirun BINARY [Quantum ESPRESSO options] -i test.in > test.out"

Please note that you do not need to set the -np for the mpirun command, as the batch system will set it automatically to the value that you have specified for the -n option for the bsub command. In addition to requesting multiple cores and using the mpirun command, you also need to specify the number of cores to the Quantum ESPRESSO executable. A typical submission command for a parallel job could look like

bsub -n 4 -W 4:00 -R "rusage[mem=2048]" "mpirun pw.x -procs 4 -i test.in > test.out"