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  1. 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
  2. Jul 01, 2021
  3. May 24, 2021
  4. Feb 01, 2021
  5. Jul 22, 2020
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: fix performance logging code around GPU code. Rearrange header... · 4d066a2e
      Kurt A. O'Hearn authored
      PG-PuReMD: fix performance logging code around GPU code. Rearrange header files to allow some preprocessor definitions to be defined via options in configure script. Rework Autoconf and Automake code to allow passing flags directly to nvcc compiler wrapper (for CUDA code). Enable C11 and C++11 standard targets during compilation.
      4d066a2e
  6. Jun 23, 2020
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: fix issue with certain data structures not being reallocated when... · 4800d268
      Kurt A. O'Hearn authored
      PG-PuReMD: fix issue with certain data structures not being reallocated when the local number of atoms owned by a processor increases after exchanging messages with neighbor processors. Fix an issue where the MPI send message buffer may be overwritten by a received message (Coll). Small fix to not overwrite the program status return value with local function return values. Other code clean-up.
      4800d268
  7. Jun 02, 2020
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: fix issue with charge solver preconditioner refactoring rate causes... · 7d410cc0
      Kurt A. O'Hearn authored
      PG-PuReMD: fix issue with charge solver preconditioner refactoring rate causes issues with reneighboring actions (preconditionering rate was previously coupled with reneighoring rate for SAI but this causes issues for Jacobi, etc.). Be more greedy with memory allocation sizes to decrease reallocation frequency (MPI buffers, etc.). More GPU code clean-up.
      7d410cc0
  8. 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
  9. May 07, 2020
  10. May 04, 2020
  11. Apr 15, 2020
  12. 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
  13. Oct 06, 2019
  14. Aug 28, 2018
  15. Aug 19, 2018
  16. Jul 31, 2018
  17. Jul 15, 2018
  18. May 29, 2018
  19. May 28, 2018
  20. May 21, 2018
  21. May 18, 2018
  22. May 14, 2018
  23. Jul 15, 2017
  24. Jun 13, 2017
  25. Jun 06, 2017
  26. Nov 22, 2016
  27. Jun 20, 2016
  28. Jun 18, 2016
  29. Apr 23, 2016
  30. Jan 14, 2016
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