- 31 Aug, 2022 1 commit
-
-
David Williams authored
-
- 17 Aug, 2022 1 commit
-
-
Peter Eastman authored
-
- 12 Aug, 2022 1 commit
-
-
Peter Eastman authored
-
- 09 Aug, 2022 1 commit
-
-
Peter Eastman authored
-
- 22 Jul, 2022 1 commit
-
-
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>
-
- 28 Jun, 2022 1 commit
-
-
Peter Eastman authored
-
- 21 Jun, 2022 1 commit
-
-
Peter Eastman authored
-
- 19 May, 2022 1 commit
-
-
Peter Eastman authored
-
- 11 May, 2022 1 commit
-
-
Peter Eastman authored
* Added FAQ links to error messages * Added missing Windows export
-
- 28 Mar, 2022 1 commit
-
-
Peter Eastman authored
-
- 07 Mar, 2022 1 commit
-
-
Anton Gorenko authored
It allows to use a faster float-to-int64 in the HIP platform.
-
- 04 Mar, 2022 1 commit
-
-
Peter Eastman authored
-
- 02 Mar, 2022 1 commit
-
-
Peter Eastman authored
-
- 01 Mar, 2022 1 commit
-
-
Peter Eastman authored
* DrudeLangevinIntegrator has getSystemTemperature() * DrudeNoseHooverIntegrator has getSystemTemperature() * StateDataReporter reports system temperature for Drude systems * Fixed incorrect return type
-
- 13 Feb, 2022 1 commit
-
-
Peter Eastman authored
-
- 27 Jan, 2022 2 commits
-
-
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
-
Peter Eastman authored
* Fixed potential invalid memory access * Fixed exception
-
- 10 Jan, 2022 1 commit
-
-
Peter Eastman authored
-
- 20 Nov, 2021 1 commit
-
-
Peter Eastman authored
-
- 02 Nov, 2021 1 commit
-
-
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
-
- 14 Oct, 2021 1 commit
-
-
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
-
- 08 Oct, 2021 1 commit
-
-
Peter Eastman authored
* Further optimization to updating long range correction * Bug fix
-
- 04 Oct, 2021 1 commit
-
-
Peter Eastman authored
* Use cuCtxPushCurrent() and cuCtxPopCurrent() for selecting CUDA context * Fixed errors in amoeba coda * Fixed more errors in context selection
-
- 30 Sep, 2021 2 commits
-
-
Peter Eastman authored
-
Peter Eastman authored
-
- 20 Sep, 2021 1 commit
-
-
Peter Eastman authored
-
- 08 Sep, 2021 1 commit
-
-
Peter Eastman authored
* Simplified derivatives of min() and max() * Fixed compilation error in kernel
-
- 23 Jul, 2021 1 commit
-
-
Peter Eastman authored
-
- 14 Jun, 2021 1 commit
-
-
Samarjeet authored
-
- 22 May, 2021 1 commit
-
-
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
-
- 21 May, 2021 1 commit
-
-
Peter Eastman authored
-
- 22 Mar, 2021 1 commit
-
-
Peter Eastman authored
* Converted RPMD plugin to common platform * Merged RPMD tests for different platforms * Try to fix errors on CPU OpenCL
-
- 19 Mar, 2021 1 commit
-
-
Peter Eastman authored
* Converted more code to common platform * Converted more code to common platform
-
- 03 Mar, 2021 1 commit
-
-
Dann239 authored
* Made ComputeContext worker threads rethrow encountered exceptions into the main thread. * Changed misleading variable names. * Changed a misleading exception description
-
- 28 Feb, 2021 1 commit
-
-
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
-
- 09 Feb, 2021 1 commit
-
-
Peter Eastman authored
-
- 22 Dec, 2020 1 commit
-
-
informatorius authored
* Update IntegrationUtilities.cpp * Use pinned buffer and for context download * use template to reduce duplicate code * Remove template and only add PinnedBuffer for minor performance improvement * Use pinned buffer for minor performance improvement Co-authored-by: xxx <yyy>
-
- 12 Dec, 2020 1 commit
-
-
peastman authored
-
- 03 Sep, 2020 1 commit
-
-
peastman authored
* CCMA with a small number of constraints uses a single kernel * Fixed compilation errors in kernel * Fixed compilation errors in kernel * Further optimizations to CCMA with few constraints
-
- 20 Aug, 2020 1 commit
-
-
peastman authored
* Fixed range overflow with very large numbers of atoms * More fixes to overflow with large numbers of atoms * Fix test failures
-