- 24 Apr, 2023 1 commit
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Peter Eastman authored
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- 13 Apr, 2023 1 commit
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Peter Eastman authored
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- 31 Jan, 2023 1 commit
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Peter Eastman authored
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- 12 Sep, 2022 1 commit
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Peter Eastman authored
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- 08 Sep, 2022 1 commit
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peastman authored
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- 31 Aug, 2022 1 commit
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David Williams authored
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- 17 Aug, 2022 1 commit
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Peter Eastman authored
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- 12 Aug, 2022 1 commit
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Peter Eastman authored
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- 09 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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- 28 Jun, 2022 1 commit
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Peter Eastman authored
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- 21 Jun, 2022 1 commit
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Peter Eastman authored
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- 19 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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- 28 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 1 commit
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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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- 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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- 20 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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- 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 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 20 Sep, 2021 1 commit
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Peter Eastman authored
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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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- 08 Sep, 2021 1 commit
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Peter Eastman authored
* Simplified derivatives of min() and max() * Fixed compilation error in kernel
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- 11 Aug, 2021 1 commit
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Josh A. Mitchell authored
* Proof of concept matching current behaviour with Breathe * Reorganise C++ API docs to work without autosummary * Revert to Sphinx-native search * Move remaining pip deps to conda * Remove unnecessary lunrsearch templates * Remove lunrsearch from cmake * Tidy up layout of API docs * Get code blocks to work with Breathe Breathe doesn't seem to support the Doxygen <preformatted> tag. It does support the <code> tag, but better yet it supports using <verbatim> tags to embed rst into docstrings. This commit changes all <pre> tags to use RST verbatim, and updates the Python documentation machinery to support it too. * Clarified some language * Have doxygen exclude undocumented classes and have sphinx fail on warnings for C++ API docs * List custom forces and integrators last * Add breathe to documentation CI * Typo * Fix link to custom forces in extras.rst * Have Breathe process only public classes * Strip OpenMM:: prefix from rst files to avoid colons in links * Remove existing private classes from EXCLUDE_SYMBOLS * Add comment to C++ cmake describing why we promote warnings to errors * Revise documentation build instructions for new dependencies
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- 23 Jul, 2021 1 commit
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Peter Eastman authored
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- 14 Jun, 2021 1 commit
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Samarjeet 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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- 21 May, 2021 1 commit
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Peter Eastman authored
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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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