Difference between revisions of "Quantum espresso/Parallel"

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(Created page with "For parallel Quantum ESPRESSO jobs, you need to prefix the binary with the <tt>mpirun</tt> command: bsub -n '''X''' [LSF options] "'''mpirun''' ''BINARY'' [Quantum ESPRESSO...")
 
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Please note that you do not need to set the '''-np''' for the <tt>mpirun</tt> command, as the batch system will set it automatically to the value that you have specified for the '''-n''' option for the <tt>bsub</tt> command. In addition to requesting multiple cores and using the <tt>mpirun</tt> 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
 
Please note that you do not need to set the '''-np''' for the <tt>mpirun</tt> command, as the batch system will set it automatically to the value that you have specified for the '''-n''' option for the <tt>bsub</tt> command. In addition to requesting multiple cores and using the <tt>mpirun</tt> 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"
+
  bsub '''-n 4''' -W 4:00 -R "rusage[mem=2048]" "'''mpirun''' pw.x '''-procs 4''' -i test.in > test.out"

Revision as of 09:20, 8 November 2016

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"