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  1. Jul 06, 2022
  2. 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
  3. Nov 09, 2021
  4. Oct 22, 2021
  5. 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
  6. Jul 01, 2021
  7. May 24, 2021
  8. Feb 01, 2021
  9. 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
  10. 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
  11. 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
  12. 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
  13. May 07, 2020
  14. May 04, 2020
  15. Apr 15, 2020
  16. 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
  17. Oct 06, 2019
  18. Aug 28, 2018
  19. Aug 19, 2018
  20. Jul 31, 2018
  21. Jul 15, 2018
  22. May 29, 2018
  23. May 28, 2018
  24. May 21, 2018
  25. May 18, 2018
  26. May 14, 2018
  27. Jul 15, 2017
  28. Jun 13, 2017
  29. Jun 06, 2017
  30. Nov 22, 2016
  31. Jun 20, 2016
  32. Jun 18, 2016
  33. Apr 23, 2016
  34. Jan 14, 2016
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