1. 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
  2. 07 Mar, 2022 1 commit
  3. 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
  4. 20 Aug, 2020 1 commit
  5. 09 Apr, 2019 1 commit
    • peastman's avatar
      Created HippoNonbondedForce (#2296) · 1eec1e15
      peastman authored
      * Created API for HIPPO force field
      
      * Beginning of reference implementation of HIPPO
      
      * Continuing reference implementation of HIPPO
      
      * Continuing reference implementation of HIPPO
      
      * Continuing reference implementation of HIPPO
      
      * Continuing reference implementation of HIPPO
      
      * Continuing reference implementation of HIPPO
      
      * Continuing reference implementation of HIPPO
      
      * Continuing reference implementation of HIPPO
      
      * Completed reference of HIPPO with no cutoff
      
      * Beginning cutoffs/PME for reference implementation of HIPPO
      
      * Continuing PME for reference implementation of HIPPO
      
      * Continuing PME for reference implementation of HIPPO
      
      * Continuing PME for reference implementation of HIPPO
      
      * Completed reference implementation of HIPPO
      
      * Cleanup and optimization to HIPPO reference
      
      * Further cleanup to HIPPO
      
      * Combined direct space interactions into a single loop
      
      * Compute direct space interactions in quasi-internal frame
      
      * Beginning of CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Continuing CUDA implementation of HIPPO
      
      * Finished CUDA implementation of HIPPO
      
      * More features and test cases for HippoNonbondedForce
      
      * Serialization and Python API for HippoNonbondedForce
      
      * Fixed sign error in computing forces
      1eec1e15
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