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  1. 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
  2. May 07, 2020
  3. May 04, 2020
  4. Apr 30, 2020
  5. 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
  6. May 29, 2018
  7. May 21, 2018
  8. May 14, 2018
  9. Jul 16, 2017
  10. Jun 13, 2017
  11. Jun 20, 2016
  12. Jun 18, 2016
  13. Apr 23, 2016
  14. Jan 14, 2016
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