- 02 Aug, 2022 1 commit
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Peter Eastman authored
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- 22 Jul, 2022 1 commit
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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:
Anton Gorenko <anton@streamhpc.com> Co-authored-by:
Nick Curtis <nicholas.curtis@amd.com>
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- 15 Jul, 2022 1 commit
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Charlles R. A. Abreu authored
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- 30 Jun, 2022 1 commit
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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
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- 28 Jun, 2022 1 commit
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Peter Eastman authored
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- 22 Jun, 2022 1 commit
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Mike Henry authored
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- 21 Jun, 2022 1 commit
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Peter Eastman authored
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- 10 Jun, 2022 1 commit
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Mike Henry authored
* add fix to Prevent Windows from defining macros that interfere with other code * add fix to the tippy top of the file
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- 01 Jun, 2022 1 commit
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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.
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- 19 May, 2022 1 commit
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Peter Eastman authored
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- 17 May, 2022 1 commit
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Peter Eastman authored
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- 11 May, 2022 1 commit
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Peter Eastman authored
* Added FAQ links to error messages * Added missing Windows export
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- 17 Apr, 2022 1 commit
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Peter Eastman authored
* Vectorize NonbondedForce with no cutoff * Vectorize CustomNonbondedForce with no cutoff * Memory efficient dense neighbor list * Fixed errors
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- 15 Apr, 2022 1 commit
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Peter Eastman authored
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- 14 Apr, 2022 1 commit
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Peter Eastman authored
* Began vectorizing CustomNonbondedForce * Refactored CpuCustomNonbondedForce to support multiple vector sizes * AVX implementation of CpuCustomNonbondedForce * Fixed compilation errors
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- 13 Apr, 2022 1 commit
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Peter Eastman authored
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- 09 Apr, 2022 1 commit
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Peter Eastman authored
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- 28 Mar, 2022 1 commit
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Peter Eastman authored
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- 24 Mar, 2022 1 commit
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Peter Eastman authored
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- 07 Mar, 2022 1 commit
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Anton Gorenko authored
It allows to use a faster float-to-int64 in the HIP platform.
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- 04 Mar, 2022 2 commits
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Peter Eastman authored
* Minor optimizations to computing single pairs * Adjusted MAX_BITS_FOR_PAIRS on Ampere
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Peter Eastman authored
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- 02 Mar, 2022 1 commit
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Peter Eastman authored
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- 01 Mar, 2022 1 commit
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Peter Eastman authored
* DrudeLangevinIntegrator has getSystemTemperature() * DrudeNoseHooverIntegrator has getSystemTemperature() * StateDataReporter reports system temperature for Drude systems * Fixed incorrect return type
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- 16 Feb, 2022 1 commit
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Peter Eastman authored
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- 13 Feb, 2022 1 commit
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Peter Eastman authored
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- 27 Jan, 2022 2 commits
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Peter Eastman authored
* Reference implementation of computed values for CustomNonbondedForce * CPU implementation of computed values for CustomNonbondedForce * Common implementation of computed values for CustomNonbondedForce * Serialization of computed values * ForceField supports computed values
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Peter Eastman authored
* Fixed potential invalid memory access * Fixed exception
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- 10 Jan, 2022 1 commit
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Peter Eastman authored
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- 27 Dec, 2021 1 commit
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Peter Eastman authored
* Optimized CudaSort for non-uniformly distributed data * Optimized OpenCLSort for non-uniformly distributed data * Further tuned distributing elements between buckets * Copied optimizations over to OpenCL
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- 30 Nov, 2021 1 commit
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Peter Eastman authored
* Use multiple streams to broadcast positions * Use multiple streams to reduce forces * Adds sync between default stream and peer-copy * Minor cleanup Co-authored-by:David Clark <daclark@nvidia.com>
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- 20 Nov, 2021 1 commit
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Peter Eastman authored
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- 19 Nov, 2021 1 commit
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Peter Eastman authored
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- 15 Nov, 2021 1 commit
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Peter Eastman authored
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- 02 Nov, 2021 1 commit
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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
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- 14 Oct, 2021 1 commit
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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
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- 08 Oct, 2021 1 commit
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Peter Eastman authored
* Further optimization to updating long range correction * Bug fix
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- 06 Oct, 2021 1 commit
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Peter Eastman authored
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- 04 Oct, 2021 1 commit
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Peter Eastman authored
* Use cuCtxPushCurrent() and cuCtxPopCurrent() for selecting CUDA context * Fixed errors in amoeba coda * Fixed more errors in context selection
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- 30 Sep, 2021 1 commit
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Peter Eastman authored
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