Parallelization

When running any type of computational package, it is important to save both time and money by ensuring a smart use of resources through efficient parallelization. Some important notes:

  • parallelization in ABINIT should take the number of k-points, along with the time to reach convergence into account.
    • the number of k-points in a calculation can be identified in the log file or .out file by searching for the nkpt tag
    • computation timing information can be found in the .o(job number) file generated by NERSC whenever a job is successfully submitted.
  • parallelization in VASP should take the number of bands (loosely:electrons), along with the time to reach convergence into account.
    • the number of bands in a calculation can be identified in the OUTCAR file by searching for the NBAND tag
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