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  1. Feb 27, 2023
  2. Nov 09, 2021
  3. Oct 22, 2021
  4. May 24, 2021
  5. Apr 28, 2021
  6. Feb 01, 2021
  7. Sep 09, 2020
  8. Aug 20, 2020
  9. Aug 05, 2020
  10. 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
  11. 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
  12. Jun 12, 2020
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: fix issue with some interaction lists not being initialized on... · b8ed88a3
      Kurt A. O'Hearn authored
      PG-PuReMD: fix issue with some interaction lists not being initialized on first step of simulations from restarted runs. Fix typos in C++ code for utilizing C code (__cplusplus). Clean up C code for utilizing C++ code (unconditional extern's for unmangled member naming). Ensure that CUDA thread and block sizes are correctly set. Tweaks to memory transfers and allocation logic in integration code (GPU). Fix logic error with charge matrix allocation in GPU code. Other code clean-up.
      b8ed88a3
  13. 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
  14. 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
  15. May 07, 2020
  16. May 04, 2020
  17. Apr 30, 2020
  18. Apr 15, 2020
  19. Feb 26, 2020
  20. 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
  21. Oct 11, 2019
  22. Oct 06, 2019
  23. May 29, 2018
  24. May 21, 2018
  25. May 18, 2018
  26. May 14, 2018
  27. Aug 24, 2017
  28. Jul 16, 2017
  29. Jul 15, 2017
  30. Jun 13, 2017
  31. Jun 06, 2017
  32. May 26, 2017
  33. May 01, 2017
  34. Apr 19, 2017
  35. Jun 20, 2016
  36. Jun 18, 2016
  37. Apr 23, 2016
  38. Jan 14, 2016
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