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  1. Jun 29, 2023
  2. Jun 28, 2023
  3. Jun 27, 2023
  4. May 31, 2023
  5. May 19, 2023
  6. Feb 28, 2023
  7. Feb 27, 2023
  8. Jan 23, 2023
  9. Jul 27, 2022
  10. Jul 25, 2022
  11. Jul 21, 2022
  12. Jul 17, 2022
  13. Jul 11, 2022
  14. Jul 08, 2022
  15. Jul 06, 2022
  16. May 12, 2022
  17. May 03, 2022
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: fixes to SAI preconditioner computation (message size mismatch).... · e9a996b2
      Kurt A. O'Hearn 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
  18. Apr 21, 2022
  19. Apr 18, 2022
  20. Apr 11, 2022
  21. Apr 06, 2022
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: default to using bundled CUB library witn recent CUDA SDK version... · c476511c
      Kurt A. O'Hearn 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
  22. Nov 09, 2021
  23. Nov 01, 2021
  24. Oct 22, 2021
  25. Aug 16, 2021
  26. Aug 12, 2021
  27. Aug 10, 2021
  28. Aug 05, 2021
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: fix cross-stream race conditions on intermediary force calculation... · 5d3dc24d
      Kurt A. O'Hearn authored
      PG-PuReMD: fix cross-stream race conditions on intermediary force calculation variables (CdDelta, Cdbo, etc.). Rework valency and torsion calculations to minmize the number of atomic operations performed. Split lone pair and over-/under-coordination kernels. Fix small size mismatch in allocation routines (over-allocation). Other code clean-up.
      5d3dc24d
  29. Jul 26, 2021
  30. Jul 23, 2021
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