"platforms/cpu/src/CpuConstantPotentialForceAvx.cpp" did not exist on "83d57922865f4fc7714611e172970377a65a7c00"
- 02 Feb, 2024 1 commit
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Peter Eastman authored
* Reference platform supports nested virtual sites * Common platform supports nested virtual sites * Fixed force distribution from nested virtual sites * Fixed test failures
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- 17 Dec, 2023 1 commit
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Peter Eastman authored
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- 15 Dec, 2023 1 commit
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Peter Eastman authored
* Faster algorithm for DrudeSCFIntegrator * Minor code simplification * Reduced default error tolerance * Fixed errors on NVIDIA
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- 18 Aug, 2023 1 commit
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bdenhollander authored
* Amoeba minor cleanup - Fix variable name in string - Remove odd space between variable and period that is inconsistently styled * Replaces random tabs with spaces in ATM Force
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- 13 Aug, 2023 1 commit
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Peter Eastman authored
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- 20 Jul, 2023 1 commit
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Peter Eastman authored
* Always use nvrtc for compilation * Install nvrtc on CI * Workaround for compiler error * Set empty values for deprecated properties
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- 04 Jul, 2023 1 commit
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Peter Eastman authored
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- 12 Jun, 2023 1 commit
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Peter Eastman authored
* Attempt at fixing errors with barostat * Missing ContextSelector
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- 07 Jun, 2023 1 commit
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Peter Eastman authored
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- 31 May, 2023 2 commits
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Peter Eastman authored
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cihe13375 authored
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- 27 Apr, 2023 1 commit
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Peter Eastman authored
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- 15 Dec, 2022 1 commit
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Peter Eastman authored
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- 13 Dec, 2022 1 commit
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Peter Eastman authored
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- 12 Dec, 2022 1 commit
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Peter Eastman authored
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- 17 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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- 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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- 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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- 15 Mar, 2022 1 commit
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Andreas Krämer authored
* computeDrudeTemperature * cleanup * revert drude temperature computation in DrudeNoseHoover
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- 11 Mar, 2022 1 commit
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Peter Eastman authored
* Max Drude distance defaults to 0.2 nm * Fixed incorrect number in docs * Fixed a test case
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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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- 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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- 27 Jan, 2022 2 commits
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Alberto Boldrini authored
Without this restriction, the compilation fails if the project folder has parent folders called "tests", "internal" or other words in these generic patterns.
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Peter Eastman authored
* Fixed potential invalid memory access * Fixed exception
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- 18 Oct, 2021 1 commit
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Peter Eastman authored
* Added lots of checks for invalid parameter values * Fixed test failures * More checks for incorrect parameters * Fixed test failures
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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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- 16 Sep, 2021 1 commit
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Peter Eastman authored
* Allow querying current step count * Fixed error building Python wrapper
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- 16 Jul, 2021 1 commit
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Peter Eastman authored
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- 22 May, 2021 1 commit
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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
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- 22 Mar, 2021 1 commit
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Peter Eastman authored
* Converted RPMD plugin to common platform * Merged RPMD tests for different platforms * Try to fix errors on CPU OpenCL
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- 16 Mar, 2021 1 commit
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Peter Eastman authored
* Cleanup to CUDA AmoebaMultipoleForce * Deleted obsolete SOR code
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- 10 Mar, 2021 1 commit
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Peter Eastman authored
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- 04 Mar, 2021 2 commits
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Peter Eastman authored
* Replaced several AMOEBA bonded forces with custom forces * Deleted obsolete AMOEBA forces * Replaced AmoebaPiTorsionForce with custom force
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Peter Eastman authored
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- 26 Feb, 2021 1 commit
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Peter Eastman authored
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- 22 Feb, 2021 1 commit
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Peter Eastman authored
* Improve selection of architecture to compile for * Fixed compilation errors on older CUDA versions
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- 09 Feb, 2021 1 commit
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Peter Eastman authored
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- 23 Dec, 2020 1 commit
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peastman authored
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- 10 Dec, 2020 1 commit
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David Clark authored
* Changes name of NVRTC program * Adds launch bounds for findInteractingBlocks * Replaces launch bound parameter with named constant Co-authored-by:David Clark <daclark@nvidia.com>
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