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changes.mady.by.user Marko Kvakić

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Tip

cp2k u sebi sadrži dva nivoa paralelizacije:

  • MPI - broj procesa (ili rangova)
  • OMP - broj threadova po procesu (ili rangu)

Sintaksa koja će osigurati ispravnu raspodjelu resursa je:

Code Block
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#PBS -l select=<broj_MPI_procesa>:ncpus=<broj_OMP_procesa>niti>
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mpiexec -np <broj_MPI_procesa> cp2k.psmp ...

Jer će  ovim načinom sustav PBS automatski definirati varijablu okoliša OMP_NUM_THREADS

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