1. 23 Jul, 2025 1 commit
  2. 15 Jul, 2025 1 commit
  3. 09 Jul, 2025 2 commits
  4. 07 Jul, 2025 1 commit
  5. 03 Jul, 2025 1 commit
  6. 02 Jul, 2025 5 commits
  7. 18 Jun, 2025 1 commit
  8. 07 Jun, 2025 2 commits
    • Anton Gorenko's avatar
      Use fixed point charge spreading on RDNA4 (#4960) · 1ce5d91d
      Anton Gorenko authored
      * Use fixed point spread charge on RDNA4 as it is faster
      
      Even though RDNA4 (gfx12) has global_atomic_add_f32, micro-benchmarks and OpenMM benchmarks show
      that it is very slow compared to global_atomic_add_u64.
      
      * Add a workaround for fixed point gridSpreadCharge on RDNA4
      
      Workaround for rare cases when few values of pmeGrid are very large and
      incorrect. The cause is unknown. Why this workaround or other irrelevant
      changes like printf help is also unknown.
      1ce5d91d
    • Anton Gorenko's avatar
      Fix computeNonbonded hang on the HIP platform (#4959) · a4b43a04
      Anton Gorenko authored
      * Add a workaround for infinite loop in computeNonbonded (HIP)
      
      computeNonbonded hangs in some tests (without neighbor list).
      Reproducible on ROCm 6.4 and 6.4.1 (maybe on older versions too) on various architectures (both CDNA and RDNA).
      Affected tests: TestHipATMForce, TestHipMonteCarloBarostat, TestHipNonbondedForce, TestHipVirtualSites.
      
      Disassembly shows that the compiler splits branches of `if (skipBase+tgx < NUM_TILES_WITH_EXCLUSIONS)` and does
      `SHFL(skipTiles, TILE_SIZE-1) < pos` checks in them separately, even though `__builtin_amdgcn_ds_bpermute`
      is a convergent function. Apparently in this case not all lanes participate in each call.
      
      * Simplify includeTile check using ballot
      a4b43a04
  9. 05 Jun, 2025 4 commits
  10. 02 Jun, 2025 1 commit
  11. 25 May, 2025 1 commit
  12. 24 May, 2025 1 commit
  13. 23 May, 2025 1 commit
  14. 20 May, 2025 2 commits
  15. 08 May, 2025 1 commit
  16. 05 May, 2025 4 commits
  17. 02 May, 2025 4 commits
  18. 01 May, 2025 1 commit
  19. 30 Apr, 2025 1 commit
  20. 28 Apr, 2025 3 commits
    • Peter Eastman's avatar
      Unified interface for queues (#4913) · dd320bcf
      Peter Eastman authored
      * Unified interface for queues
      
      * Simplified stream handling in CudaFFT3D
      
      * HIP implementation of ComputeQueue
      dd320bcf
    • Peter Eastman's avatar
      Created CustomVolumeForce (#4902) · baf7942c
      Peter Eastman authored
      * Created CustomVolumeForce
      
      * Serialization for CustomVolumeForce
      
      * Documentation for CustomVolumeForce
      
      * Code simplification
      
      * Removed unused code
      baf7942c
    • Peter Eastman's avatar
      Added computeCurrentPressure() to MonteCarloBarostat (#4881) · bce0c133
      Peter Eastman authored
      * Added computeCurrentPressure() to MonteCarloBarostat
      
      * Use instantaneous temperature to compute pressure
      
      * Added computeCurrentPressure() to MonteCarloAnisotropicBarostat
      
      * Added computeCurrentPressure() to MonteCarloMembraneBarostat
      
      * Fixed compilation error
      
      * Fixed error in typemap
      
      * Added documentation on computing pressure
      
      * Fixed CUDA compilation errors
      
      * Made test case more robust
      
      * Made a test case more robust
      
      * Added computeCurrentPressure() to MonteCarloFlexibleBarostat
      
      * Fixed compilation error
      
      * More documentation on computing pressure
      bce0c133
  21. 25 Apr, 2025 1 commit
  22. 23 Apr, 2025 1 commit