- 15 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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- 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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- 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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- 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 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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- 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 1 commit
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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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- 09 Feb, 2021 1 commit
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Peter Eastman authored
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- 20 Aug, 2020 1 commit
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peastman authored
* Fixed range overflow with very large numbers of atoms * More fixes to overflow with large numbers of atoms * Fix test failures
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- 18 Aug, 2020 1 commit
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peastman authored
* Updated to latest values for physical constants * Updated documentation on physical constants * Updated Python unit definitions * Fixed constants in test case * Added a comment
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- 20 Jul, 2020 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 16 Jul, 2020 1 commit
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Peter Eastman authored
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- 01 Jul, 2020 4 commits
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Peter Eastman authored
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Peter Eastman authored
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Peter Eastman authored
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Peter Eastman authored
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- 30 Jun, 2020 1 commit
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Peter Eastman authored
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- 29 Jun, 2020 1 commit
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Peter Eastman authored
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- 27 May, 2020 1 commit
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peastman authored
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- 23 Mar, 2020 1 commit
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Alex Henrie authored
* Remove unused variable from CpuCustomGBForce::calculateIxn * Remove unused variable from CpuCalcCustomManyParticleForceKernel::initialize * Remove unused variable from CudaCalcCustomCVForceKernel::initialize * Remove unused variable from ReferenceCalcCustomManyParticleForceKernel::initialize * Remove unused variables from ReferenceObc::computeBornEnergyForces * Remove unused variable from AmoebaTorsionTorsionForceProxy::serialize
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- 08 Jan, 2020 1 commit
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peastman authored
* Began creating common compute framework to unify code between CUDA and OpenCL * Began OpenCL implementation of common compute framework * Common implementation of CMMotionRemover * CUDA implementation of common compute interface * Converted HarmonicBondForce to common compute API * Converted standard bonded forces to common compute API * Converted ExpressionUtilities to common compute API * Created ComputeParameterSet * Converted custom bonded forces to common compute API * Converted CustomCentroidBondForce to common compute API * Converted CustomManyParticleForce to common compute API * Moved lots of duplicate code from CudaContext and OpenCLContext to ComputeContext * Converted GayBerneForce to common compute API * Removed obsolete kernels * Converted verlet integrators to common compute API * Converted Langevin and Brownian integrators to common compute API * Converted CustomIntegrator to common compute API * Converted CustomNonbondedForce to common compute API * Removed uses of a deprecated API * Fixed failing test cases * Converted GBSAOBCForce to common compute API * Began converting CustomGBForce to common compute API * Finished converting CustomGBForce to common compute API * Merged duplicated code in CudaIntegrationUtilities and OpenCLIntegrationUtilities * Converted RMSDForce and AndersenThermostat to common compute API * Converted CustomHbondForce to common compute API * Merged scripts for encoding kernel sources * Converted Drude plugin to common compute API * Fixed errors in CMake scripts * Attempt at fixing errors on Windows * Added discussion of common compute API to developer guide * Added Windows export macro for common classes * Fixed error in CMMotionRemover * Ubdated travis to newer Ubuntu version * Fixed errors on CPU OpenCL * Fixed Windows linking errors * Added missing pragma for 32 bit atomics * Replaced long long with mm_long * More fixes to Windows linking * Bug fix
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- 01 Nov, 2019 1 commit
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peastman authored
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- 29 Oct, 2019 1 commit
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Frazer Leslie Clews authored
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- 24 Oct, 2019 1 commit
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Frazer Leslie Clews authored
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- 12 Sep, 2019 1 commit
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Peter Eastman authored
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- 11 Sep, 2019 2 commits
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peastman authored
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Chengwen Liu authored
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- 10 Sep, 2019 3 commits
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Chengwen Liu authored
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Chengwen Liu authored
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Chengwen Liu authored
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- 23 Aug, 2019 1 commit
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Chengwen Liu authored
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