1. 31 May, 2026 1 commit
  2. 28 May, 2026 1 commit
  3. 27 May, 2026 1 commit
  4. 26 May, 2026 1 commit
  5. 19 May, 2026 1 commit
  6. 12 May, 2026 1 commit
    • one's avatar
      Tune HIP LangevinMiddle launch block size · 97239ca6
      one authored
      Use explicit 128-thread launches for the three LangevinMiddle integration kernels to improve HIP throughput while
      preserving the existing PME launch heuristics.
      97239ca6
  7. 11 May, 2026 1 commit
    • one's avatar
      Tune HIP PME kernel launch block sizes · 20e4b551
      one authored
      Use explicit 128-thread block launches for selected HIP PME kernels that
      benefit from larger blocks.  Keep the platform default block size unchanged,
      and leave small-system grid indexing and charge spreading on the existing
      default launch configuration.
      
      The heuristic applies 128-thread launches to finishSpreadCharge on HIP, and
      uses 128-thread launches for findAtomGridIndex and gridSpreadCharge only for
      larger systems.  Coulomb PME and LJPME dispersion paths are handled in
      parallel, while interpolation and energy evaluation remain unchanged.
      20e4b551
  8. 10 May, 2026 1 commit
    • one's avatar
      Tune HIP neighbor-list launch heuristics · 4d20b76e
      one authored
      Apply heuristics for HIP neighbor-list construction:
      use fewer nonbonded force blocks for small neighbor-list systems, use two
      tiles per batch for larger atom-block counts, and increase the
      findBlocksWithInteractions thread block size for small atom-block counts.
      
      Standard concurrent validation shows no clear per-case regression and a
      small geomean throughput improvement over the current blocksPerCU baseline.
      4d20b76e
  9. 08 May, 2026 1 commit
  10. 07 May, 2026 1 commit
  11. 06 May, 2026 2 commits
    • one's avatar
      Add wave64 LDS spreading in HIP LJ-PME · 4e7070c2
      one authored
      4e7070c2
    • one's avatar
      Optimize HIP pair-list handling for CDNA LJPME · 939ecf28
      one authored
      - Use bitwise prefix accounting when storing sparse interactions as single pairs in the HIP pair-list kernel. This reduces the number of ballot operations needed to compute per-lane single-pair offsets.
      - For HIP CDNA single precision, raise MAX_BITS_FOR_PAIRS to 8 so more sparse interactions are emitted as single pairs instead of full tiles. Keep the existing double precision and RDNA thresholds unchanged.
      - Also simplify the HIP LJPME direct correction by computing alpha^2*r2
      939ecf28
  12. 05 May, 2026 1 commit
    • Peter Eastman's avatar
      Created ExpandedEnsembleSampler (#5265) · ce9fcace
      Peter Eastman authored
      * Created ExpandedEnsembleSampler
      
      * Attempt at fixing test errors on Windows
      
      * Another attempt at fixing test errors on Windows
      
      * More output options
      
      * Minor fixes
      
      * Still trying to fix Windows errors
      
      * Debugging
      
      * Just skip the test on Windows
      
      * Fix error on older Python
      ce9fcace
  13. 04 May, 2026 1 commit
  14. 29 Apr, 2026 2 commits
  15. 24 Apr, 2026 1 commit
  16. 17 Apr, 2026 3 commits
  17. 16 Apr, 2026 4 commits
  18. 10 Apr, 2026 1 commit
  19. 07 Apr, 2026 1 commit
  20. 06 Apr, 2026 2 commits
  21. 02 Apr, 2026 2 commits
  22. 31 Mar, 2026 1 commit
  23. 30 Mar, 2026 1 commit
  24. 27 Mar, 2026 2 commits
  25. 26 Mar, 2026 1 commit
  26. 12 Mar, 2026 1 commit
  27. 05 Mar, 2026 1 commit
  28. 26 Feb, 2026 1 commit
  29. 24 Feb, 2026 1 commit
  30. 19 Feb, 2026 1 commit