/cug2024

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GAMESS input and runscripts for CUG2024

This contains:

  • water.inp: water cluster input for the single-GPU/single-tile case To adjust for more devices, ngroup should be changed to equal the number of GPUs or tiles to run on.
  • run_aurora.sh: runscript for Aurora for the single-GPU/single-tile case For more devices, the number of MPI ranks launched should be adjusted
  • run_polaris.sh: runscript for Polaris for the single-GPU/single-tile case For more devices, the number of MPI ranks launched should be adjusted