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  1. 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
  2. Jul 01, 2021
  3. 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
  4. May 29, 2018
  5. May 28, 2018
  6. May 21, 2018
  7. May 14, 2018
  8. Jul 16, 2017
  9. Jun 20, 2016
  10. Jun 18, 2016
  11. Apr 23, 2016
  12. Jan 14, 2016
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