1. 27 Jul, 2022 4 commits
  2. 25 Jul, 2022 1 commit
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  9. 03 May, 2022 1 commit
    • Ohearn, Kurt's avatar
      PG-PuReMD: fixes to SAI preconditioner computation (message size mismatch).... · e9a996b2
      Ohearn, Kurt authored
      PG-PuReMD: fixes to SAI preconditioner computation (message size mismatch). Rework MPI communications to not exchange data over MPI when messages are exchanged with oneself (i.e., neighboring processor is oneself via periodic boundary conditions). Backport hydrogen bond fix from sPuReMD (omit interactions when no valid parameters in force field file). Other code clean-up.
      e9a996b2
  10. 21 Apr, 2022 2 commits
  11. 18 Apr, 2022 1 commit
  12. 11 Apr, 2022 1 commit
  13. 06 Apr, 2022 1 commit
    • Ohearn, Kurt's avatar
      PG-PuReMD: default to using bundled CUB library witn recent CUDA SDK version... · c476511c
      Ohearn, Kurt authored
      PG-PuReMD: default to using bundled CUB library witn recent CUDA SDK version (>= v11.x), while retaining older CUB submodule for older CUDA capabilities (use NVCCFLAGS to manually include CUB in this case). Refactor timing code to more accurately measure kernel timing. Refactor stream logic to expose more parallelism (valence+torsion branch) and to perform fewer synchronizations. Other code clean-up and refactoring.
      c476511c
  14. 28 Feb, 2022 1 commit
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  27. 25 Oct, 2021 3 commits
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  30. 07 Oct, 2021 3 commits
  31. 16 Aug, 2021 1 commit