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  1. Jun 05, 2020
  2. Jun 02, 2020
  3. Jun 01, 2020
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: fix MPI buffer allocations sizes. Ensure that nonblocking MPI... · 8661dc9b
      Kurt A. O'Hearn authored
      PG-PuReMD: fix MPI buffer allocations sizes. Ensure that nonblocking MPI messages have completed for each dimension before continuing. Rework reallocation checks in integration routines. Temporarily disable CUDA-aware MPI code paths (need to perform packing/unpacking first on device before handing off pointers). Other code clean-up.
      8661dc9b
  4. May 12, 2020
  5. May 10, 2020
  6. May 07, 2020
  7. May 04, 2020
  8. Apr 30, 2020
  9. Apr 20, 2020
  10. Apr 15, 2020
  11. Apr 13, 2020
  12. Apr 06, 2020
  13. Mar 10, 2020
  14. Mar 05, 2020
  15. Mar 03, 2020
  16. Mar 02, 2020
  17. Feb 26, 2020
  18. Feb 19, 2020
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: merge changes from sPuReMD and PuReMD for validation work for... · f144ed9a
      Kurt A. O'Hearn authored
      PG-PuReMD: merge changes from sPuReMD and PuReMD for validation work for simulation accuracy. Small correction to lone pair energy calculation. PuReMD: code formatting changes to better align with sPuReMD. sPuReMD: fix issue with valence angle calculations not setting list indices under certain sitations (taking previous continue statement missed index assignment).
      f144ed9a
  19. Feb 10, 2020
  20. Jan 16, 2020
  21. Jan 08, 2020
  22. Jan 07, 2020
  23. Jan 06, 2020
  24. Dec 18, 2019
  25. Dec 11, 2019
  26. Dec 10, 2019
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