1. 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
  2. 19 Sep, 2025 1 commit
  3. 04 Aug, 2025 1 commit
  4. 02 Aug, 2023 1 commit
    • Emilio Gallicchio's avatar
      Draft integration of the Alchemical Transfer Method (ATM) plugin (#4110) · d8c67699
      Emilio Gallicchio authored
      
      
      * Draft integration of the Alchemical Transfer Method (ATM) plugin
      
      * Attempt to store and retrieve forces--does not compile
      
      * Implement addForce()/getForce() methods
      
      * Throw exception when specifying properties without a Platform (#4130)
      
      * Fixed DOF calculation for NoseHooverIntegrator (#4128)
      
      * Fix variance in documentation of VerletIntegrator (#4138)
      
      * Python API for ATMForce
      
      * Fixed compilation error
      
      * Minor cleanup of formatting and documentation
      
      * Files for ATMForce test cases
      
      * More cleanup
      
      * Removed variable groups
      
      * Test ATMForce with two particles
      
      * More tests for ATMForce plus fixes
      
      * Added missing header
      
      * Rework interface to pass displacements as vector of parameters
      
      * Revert "Rework interface to pass displacements as vector of parameters"
      
      This reverts commit 5e092031f31ded1137b677588f007add1c2d6f82.
      
      * Test with nonbonded force
      
      * Allow energy expression to be customized
      
      * Optional displacements at the initial state
      
      * Fixed compilation error build C wrapper
      
      * Address edge case of default energy expression
      
      * Consistent naming of the variables of the displacement states
      
      * Test of soft core function of the default energy expression
      
      * Mark addForce() as taking ownership
      
      * initial python test for ATMForce
      
      * Test custom expressions
      
      * Expanded C++ API documentation for ATMForce
      
      * Energy parameter derivatives
      
      * Serialization for ATMForce
      
      * Documentation, cleanup, and fixes
      
      * Fixed typos
      
      * getPerturbationEnergy() computes energy
      
      * Another test case
      
      * Minor edits
      
      ---------
      Co-authored-by: default avatarPeter Eastman <peastman@stanford.edu>
      Co-authored-by: default avatarMichael Plainer <plainer@ymail.com>
      d8c67699
  5. 01 Jul, 2019 1 commit
  6. 27 Aug, 2015 1 commit
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  8. 19 Nov, 2014 1 commit
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  10. 23 Jul, 2014 1 commit
  11. 05 Dec, 2013 1 commit
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  13. 05 Apr, 2012 1 commit
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  16. 17 Jun, 2011 1 commit
  17. 21 Apr, 2010 1 commit
  18. 24 Aug, 2009 1 commit
  19. 19 Aug, 2009 4 commits
  20. 23 Jul, 2009 1 commit
    • Michael Sherman's avatar
      Upgrade examples to track Peter's automatically-generated C and Fortran... · c6c034ba
      Michael Sherman authored
      Upgrade examples to track Peter's automatically-generated C and Fortran bindings. These are still using a snapshot of the wrappers, slightly hand modified, but they are much closer to the final ones now. When the automated ones are ready and part of the build, these checked-in ones will no longer be necessary.
      c6c034ba
  21. 30 Jun, 2009 1 commit
  22. 29 Jun, 2009 2 commits
  23. 25 Jun, 2009 1 commit
    • Michael Sherman's avatar
      Fixed some portability problems that show up in · c5329db5
      Michael Sherman authored
      - MingW, where "WIN32" is set by CMake but the compiler is not Microsoft's (should use _MSC_VER) in that case, and 
      - in gcc 4.4 which is fussy about some issues that earlier versions were silent about, such as passing a string constant to a "char*" rather than a "const char*".
      I also fixed a syntax error in CMakeLists that showed up in the OpenMM workshop for some unknown reason.
      
      Brook is not currently building correctly; I think it has not yet been fully converted to the getTime() interface needed for variable step integrators.
      c5329db5
  24. 18 Jun, 2009 3 commits
  25. 11 Jun, 2009 1 commit
  26. 10 Jun, 2009 1 commit
  27. 14 May, 2009 1 commit