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- 18 Jul, 2025 1 commit
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Evan Pretti authored
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- 15 Jul, 2025 1 commit
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Yannick Lemke authored
Fixes #5001. Signed-off-by:Yannick Lemke <yannick.lemke@posteo.de>
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- 09 Jul, 2025 2 commits
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Peter Eastman authored
* Unified storage of global parameters * Fixes to CUDA and HIP * Store global parameters as real instead of float
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Peter Eastman authored
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- 07 Jul, 2025 1 commit
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Evan Pretti authored
Update CHARMM36 2024 and add water models
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- 03 Jul, 2025 1 commit
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Evan Pretti authored
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- 02 Jul, 2025 5 commits
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Peter Eastman authored
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Ezra Greenberg authored
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Evan Pretti authored
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Evan Pretti authored
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Peter Eastman authored
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- 18 Jun, 2025 1 commit
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Joe Greener authored
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- 07 Jun, 2025 2 commits
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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.
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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
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- 05 Jun, 2025 4 commits
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Evan Pretti authored
Handle relative include paths from force fields in data directories
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Evan Pretti authored
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Evan Pretti authored
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Evan Pretti authored
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- 02 Jun, 2025 1 commit
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Peter Eastman authored
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- 25 May, 2025 1 commit
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Peter Eastman authored
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- 24 May, 2025 1 commit
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Emilio Gallicchio authored
* set box vectors of the inner contexts before atom reordering * test for changing box vectors
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- 23 May, 2025 1 commit
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Peter Eastman authored
* Optimized setPositions() and setVelocities() * Fix test failures
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- 20 May, 2025 2 commits
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Peter Eastman authored
* Improved residue indexing in error messages * Fixed another one
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Pier Fiedorowicz authored
* Fix GPU memory leak * Undo CUDA change
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- 08 May, 2025 1 commit
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Peter Eastman authored
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- 05 May, 2025 4 commits
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Peter Eastman authored
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Evan Pretti authored
Add new CHARMM and Amber force fields
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Evan Pretti authored
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Peter Eastman authored
* Use common API for kernels * More code uses common interface * Bug fixes * Unified interface for sorting * Simplified interface for FFT * Use common event API for synchronization * Minor changes to make code more consistent between platforms * Common implementation of NonbondedForce * Bug fixes * Flag to enable list of single pairs * CUDA and OpenCL use common implementation of NonbondedForce * Fixed compilation error * HIP uses common implementation of NonbondedForce
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- 02 May, 2025 4 commits
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Evan Pretti authored
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Evan Pretti authored
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Peter Eastman authored
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Peter Eastman authored
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- 01 May, 2025 1 commit
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Evan Pretti authored
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- 30 Apr, 2025 1 commit
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Evan Pretti authored
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- 28 Apr, 2025 3 commits
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Peter Eastman authored
* Unified interface for queues * Simplified stream handling in CudaFFT3D * HIP implementation of ComputeQueue
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Peter Eastman authored
* Created CustomVolumeForce * Serialization for CustomVolumeForce * Documentation for CustomVolumeForce * Code simplification * Removed unused code
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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
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- 25 Apr, 2025 1 commit
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Peter Eastman authored
* Unified interface for FFTs * AMOEBA uses unified interface for FFTs * HIP implementation of common FFT interface
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- 23 Apr, 2025 1 commit
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Peter Eastman authored
* Add correction for self energy of neutralizing plasma * Fixed compilation errors * Update total charge in copyParametersToContext() * Bug fixes * Fixed compilation errors in HIP * Bug fix
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