1. 09 Nov, 2022 1 commit
  2. 12 Sep, 2022 1 commit
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  9. 22 Jul, 2022 1 commit
    • Adel Johar's avatar
      Final HIP Platform implementation for AMD GPUs on ROCm (#3338) · a39fa14a
      Adel Johar authored
      
      
      * Support kernel files with extensions of any length (like .hip)
      
      * Do not allow to replace symbols in single-line comments
      
      * Add OPENMM_BUILD_COMMON CMake option
      
      It allows to build and install common platform files even if
      CUDA or OpenCL platforms are not built.
      This is required for HIP platform (openmm-hip) if ROCm OpenCL
      packages are not installed.
      
      * Add an option for Python wrapper to install into user packages
      
      OPENMM_PYTHON_USER_INSTALL is OFF be default.
      
      * Support FFT backends in Amoeba plugin
      
      The HIP platform supports FFT backends, this commit moves
      findLegalFFTDimension to ComputeContext, so platforms can have their own
      implementations.
      
      * Compatibility for common platform w/ new HIP platform
      
      * Do not use volatile with private and local AtomData parameters on HIP
      
      The generated code is not optimal, for example, the compiler generates
      flat_load instructions instead of ds_read.
      
      * Tune launch bounds for PME grid-related kernels and add WA for RDNA
      
      Force the compiler to use all registers for gridSpreadCharge and
      gridInterpolateForce by limiting max waves per EU to 1 on CDNA GPUs,
      RDNA GPUs work better without it.
      
      * Optimize atom data structs in GBSA and Amoeba on HIP
      
      Manually rearrange fields, add paddings and force alignments to
      have faster accesses to shared memory: ds_read and ds_write may
      work slower if addresses are not aligned by 16 bytes.
      Co-authored-by: default avatarAnton Gorenko <anton@streamhpc.com>
      Co-authored-by: default avatarNick Curtis <nicholas.curtis@amd.com>
      a39fa14a
  10. 15 Jul, 2022 1 commit
  11. 30 Jun, 2022 1 commit
    • Peter Eastman's avatar
      Use PocketFFT (#3667) · 1dac981a
      Peter Eastman authored
      * Use PocketFFT instead of FFTW
      
      * Minor cleanup
      
      * Use PocketFFT instead of fftpack for reference platform
      
      * Remove FFTW as a dependency
      
      * Converted a test case to use PocketFFT
      
      * Fixed an incorrect comment
      1dac981a
  12. 28 Jun, 2022 1 commit
  13. 22 Jun, 2022 1 commit
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  15. 10 Jun, 2022 1 commit
  16. 01 Jun, 2022 1 commit
    • Xavier Hallade's avatar
      fix divergence in barriers (#3621) · 7af08783
      Xavier Hallade authored
      Without this fix, we see cases in which not all work-items in a thread group end up hitting the same number of barriers, which leads to a hang in OpenCL GPU execution.
      7af08783
  17. 19 May, 2022 1 commit
  18. 17 May, 2022 1 commit
  19. 11 May, 2022 1 commit
  20. 17 Apr, 2022 1 commit
  21. 15 Apr, 2022 1 commit
  22. 14 Apr, 2022 1 commit
    • Peter Eastman's avatar
      Vectorized CpuCustomNonbondedForce (#3568) · c8981916
      Peter Eastman authored
      * Began vectorizing CustomNonbondedForce
      
      * Refactored CpuCustomNonbondedForce to support multiple vector sizes
      
      * AVX implementation of CpuCustomNonbondedForce
      
      * Fixed compilation errors
      c8981916
  23. 13 Apr, 2022 1 commit
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  38. 19 Nov, 2021 1 commit