- 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 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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- 13 Aug, 2021 1 commit
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Dann239 authored
Made OpenCLContext::reduceBuffer additionally store the result into a 64-bit fixed point buffer. (#3209)
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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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- 15 Jul, 2021 1 commit
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Peter Eastman authored
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- 23 Jun, 2021 1 commit
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David Clark authored
* Switches to using FindCUDAToolkit * Increases minimum CMake version to 3.17 for FindCUDAToolkit Co-authored-by:David Clark <daclark@nvidia.com>
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- 15 Jun, 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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- 19 Mar, 2021 1 commit
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Peter Eastman authored
* Converted more code to common platform * Converted more code to common platform
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- 16 Mar, 2021 1 commit
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David Clark authored
Co-authored-by:David Clark <daclark@nvidia.com>
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- 11 Mar, 2021 1 commit
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Peter Eastman authored
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- 03 Mar, 2021 1 commit
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Dann239 authored
* Made ComputeContext worker threads rethrow encountered exceptions into the main thread. * Changed misleading variable names. * Changed a misleading exception description
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- 28 Feb, 2021 1 commit
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Peter Eastman authored
* Began implementing geometric functions on points * Started common implementation of point functions * Completed implementation of point functions for CustomCompoundBondForce * Implemented point functions for CustomCentroidBondForce * Implemented point functions for CustomManyParticleForce * Use point functions to simplify implementation of custom forces * Removed unnecessary code * Fixed typo
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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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- 18 Feb, 2021 1 commit
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Peter Eastman authored
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- 11 Feb, 2021 1 commit
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Peter Eastman authored
* Use command line compiler if it is explicitly specified * Don't set OPENMM_CUDA_COMPILER on Jenkins
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- 09 Feb, 2021 1 commit
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Peter Eastman authored
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- 02 Feb, 2021 1 commit
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Peter Eastman authored
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- 28 Jan, 2021 2 commits
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Peter Eastman authored
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David Clark authored
* Frames distance calculation as matrix multiplciation * Adds comment explaining distance calculation * Tunes launch bound for cuda11.2 * Simplifies the effective matrix multiplication Co-authored-by:David Clark <daclark@nvidia.com>
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- 06 Jan, 2021 1 commit
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peastman authored
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- 28 Dec, 2020 1 commit
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peastman authored
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- 27 Dec, 2020 1 commit
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peastman authored
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- 23 Dec, 2020 1 commit
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peastman authored
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