1. 13 Apr, 2023 1 commit
  2. 31 Jan, 2023 1 commit
  3. 12 Sep, 2022 1 commit
  4. 08 Sep, 2022 1 commit
  5. 31 Aug, 2022 1 commit
  6. 17 Aug, 2022 1 commit
  7. 12 Aug, 2022 1 commit
  8. 09 Aug, 2022 1 commit
  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. 28 Jun, 2022 1 commit
  11. 21 Jun, 2022 1 commit
  12. 19 May, 2022 1 commit
  13. 11 May, 2022 1 commit
  14. 28 Mar, 2022 1 commit
  15. 07 Mar, 2022 1 commit
  16. 04 Mar, 2022 1 commit
  17. 02 Mar, 2022 1 commit
  18. 01 Mar, 2022 1 commit
  19. 13 Feb, 2022 1 commit
  20. 27 Jan, 2022 2 commits
  21. 10 Jan, 2022 1 commit
  22. 20 Nov, 2021 1 commit
  23. 02 Nov, 2021 1 commit
    • Peter Eastman's avatar
      updateParametersInContext() can change tabulated functions (#3307) · 27bcb657
      Peter Eastman authored
      * updateParametersInContext() can change tabulated functions
      
      * Fixed error in building C wrappers
      
      * updateParametersInContext() can change tabulated functions for CustomCentroidBondForce
      
      * CustomNonbondedForce can update tabulated functions
      
      * CustomGBForce can update tabulated functions
      
      * CustomManyParticleForce can update tabulated functions
      
      * CustomHbondForce can update tabulated functions
      27bcb657
  24. 14 Oct, 2021 1 commit
    • Peter Eastman's avatar
      Created MonteCarloFlexibleBarostat (#3284) · 9270d590
      Peter Eastman authored
      * Created MonteCarloFlexibleBarostat
      
      * Improved test cases
      
      * Documentation for MonteCarloFlexibleBarostat
      
      * Added a missing include
      
      * Serialization for MonteCarloFlexibleBarostat
      
      * Added MonteCarloFlexibleBarostat to C++ API docs index
      
      * Added citation for MonteCarloFlexibleBarostat
      9270d590
  25. 08 Oct, 2021 1 commit
  26. 04 Oct, 2021 1 commit
  27. 30 Sep, 2021 2 commits
  28. 20 Sep, 2021 1 commit
  29. 08 Sep, 2021 1 commit
  30. 23 Jul, 2021 1 commit
  31. 14 Jun, 2021 1 commit
  32. 22 May, 2021 1 commit
    • Peter Eastman's avatar
      Converted AMOEBA to common platform (#3120) · 8e8923a7
      Peter Eastman authored
      * Began converting AMOEBA to common platform
      
      * Beginning of OpenCL platform for AMOEBA
      
      * Converted AmoebaVdwForce to common platform
      
      * Cleaned up reference AMOEBA tests
      
      * Began converting AmoebaMultipoleForce to common platform
      
      * Continue converting AmoebaMultipoleForce to common platform
      
      * Bug fixes
      
      * Bug fix
      
      * Continue converting AmoebaMultipoleForce to common platform
      
      * Converting AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce to common platform
      
      * Converting AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce to common platform
      
      * Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce
      
      * Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce
      
      * Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce
      
      * Converted arrays from real3 to real
      
      * Bug fix to OpenCL AmoebaGeneralizedKirkwoodForce
      
      * Fixes for AMD GPUs
      
      * Began converting HippoNonbondedForce to common platform
      
      * Continuing to convert HippoNonbondedForce to common platform
      
      * Continuing to convert HippoNonbondedForce to common platform
      
      * Working on unifying PME kernels
      
      * Fixed error on devices without 64 bit atomics
      
      * Unified PME kernels
      
      * Converted HippoNonbondedForce to common platform
      
      * Creating OpenCL implementation of HippoNonbondedForce
      
      * Continuing OpenCL implementation of HippoNonbondedForce
      
      * Mostly finished OpenCL implementation of HippoNonbondedForce
      
      * Eliminated three component vector types in host code
      
      * Fix errors on CPU OpenCL
      
      * Skip double precision tests for AMOEBA on OpenCL
      
      * Bug fixes
      
      * Bug fixes
      
      * Fixed compilation error
      8e8923a7
  33. 21 May, 2021 1 commit
  34. 22 Mar, 2021 1 commit
  35. 19 Mar, 2021 1 commit
  36. 03 Mar, 2021 1 commit
  37. 28 Feb, 2021 1 commit
    • Peter Eastman's avatar
      Point based geometric functions for custom forces (#3037) · a85c2428
      Peter Eastman authored
      * Began implementing geometric functions on points
      
      * Started common implementation of point functions
      
      * Completed implementation of point functions for CustomCompoundBondForce
      
      * Implemented point functions for CustomCentroidBondForce
      
      * Implemented point functions for CustomManyParticleForce
      
      * Use point functions to simplify implementation of custom forces
      
      * Removed unnecessary code
      
      * Fixed typo
      a85c2428
  38. 09 Feb, 2021 1 commit