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  1. 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
  2. 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
  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 07, 2020
  5. May 04, 2020
  6. Apr 30, 2020
  7. Apr 15, 2020
  8. Feb 26, 2020
  9. 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
  10. Oct 11, 2019
  11. Oct 06, 2019
  12. May 29, 2018
  13. May 21, 2018
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  15. May 14, 2018
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  20. Jun 06, 2017
  21. May 26, 2017
  22. May 01, 2017
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  24. Jun 20, 2016
  25. Jun 18, 2016
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  27. Jan 14, 2016
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