- 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>
-
- 11 Jul, 2022 1 commit
-
-
Yaser Afshar authored
-
- 30 Jun, 2022 1 commit
-
-
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
-
- 24 Jan, 2022 1 commit
-
-
Peter Eastman authored
-
- 28 Mar, 2020 1 commit
-
-
Marc Marí authored
Add __ARM64__ to differentiate between 32 and 64 bit ARM
-
- 08 Jan, 2020 1 commit
-
-
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
-
- 07 Nov, 2018 1 commit
-
-
peastman authored
-
- 04 Dec, 2015 1 commit
-
-
Robert T. McGibbon authored
-
- 22 Jun, 2015 2 commits
-
-
Robert T. McGibbon authored
-
Robert McGibbon authored
-
- 21 Jun, 2015 1 commit
-
-
Robert McGibbon authored
-
- 03 Jun, 2015 1 commit
-
-
Matthew Harrigan authored
Useful when cuda is not installed in the default location.
-
- 07 Nov, 2013 1 commit
-
-
peastman authored
-
- 18 Jul, 2013 1 commit
-
-
peastman authored
Changed CMake scripts to work correctly if the FFTW threading support was built into the main library instead of a separate library
-
- 21 Jun, 2013 1 commit
-
-
peastman authored
-
- 13 Dec, 2012 1 commit
-
-
Peter Eastman authored
-
- 28 Sep, 2012 1 commit
-
-
Peter Eastman authored
-
- 18 Aug, 2011 1 commit
-
-
Peter Eastman authored
-
- 08 Apr, 2011 1 commit
-
-
Peter Eastman authored
-
- 30 Jun, 2010 2 commits
-
-
Mark Friedrichs authored
-
Christopher Bruns authored
Modified OpenCL include search path for Linux.
-
- 03 Jun, 2010 1 commit
-
-
Mark Friedrichs authored
-
- 29 May, 2010 1 commit
-
-
Peter Eastman authored
-
- 05 May, 2010 1 commit
-
-
Christopher Bruns authored
Unify FindOpenCL.cmake files to one location, under cmake_modules. Other changes to permit building with nvidia opencl on Windows.
-
- 21 Apr, 2010 1 commit
-
-
Christopher Bruns authored
-
- 20 Apr, 2010 1 commit
-
-
Christopher Bruns authored
Including installing Test<Platform>HarmonicBondForce tests.
-
- 19 Apr, 2010 1 commit
-
-
Christopher Bruns authored
Added modern findpackagehandlestandardargs technique to FindCUDA.cmake, to permit configuration on machine with no cuda installed.
-
- 14 Apr, 2010 1 commit
-
-
Christopher Bruns authored
based on the FindCUDA.cmake that was in the platforms/cuda/cuda-make directory. Setting of CUDA_NVCC_FLAGS is now in top-level CMakeLists.txt, in case I ever figure out how to get this working with the cmake 2.8 installed system version of FindCUDA.cmake. Before this change, there were three separate FindCUDA.cmake areas. Now there is just one.
-
- 24 Mar, 2010 1 commit
-
-
Peter Eastman authored
-
- 23 Feb, 2010 1 commit
-
-
Christopher Bruns authored
Modified Cuda FreeEnergy plugin to use a different windows export macro than main openmm library and cuda library. Modified CUDA_NVCC_FLAGS to be consistent with Peter's latest version in all three locations they are defined. Added "-Xcompiler '/MD'" to CUDA_NVCC_FLAGS on Windows to avoid link error in Cuda FreeEnergy plugin.
-
- 13 Jan, 2010 1 commit
-
-
Christopher Bruns authored
Incorporate apple-specific OpenCL include directory from the other FindOpenCL.cmake in the platforms/opencl CMakeLists.txt file. TODO - in future use only one FindOpenCL.cmake file.
-
- 26 Nov, 2009 1 commit
-
-
Christopher Bruns authored
Reorganized platform analysis in NML init method. Failed attempt to get OPENMM_PLUGIN_DIR working for NML test.
-
- 24 Nov, 2009 1 commit
-
-
Christopher Bruns authored
Set NVCC_FLAGS to particular value in new cmake_modules/FindCUDA.cmake
-
- 19 Nov, 2009 2 commits
-
-
Christopher Bruns authored
Turn on free energy plugin by default. Better rule for when to default build OpenMM wrappers. Several tweaks to advanced vs. non-advanced cmake variables.
-
Christopher Bruns authored
So nightly builds can build CUDA and API wrappers when prerequisites are present. While still being gentle on third party cmake builders. New cmake_modules directory contains FindCUDA.cmake from cmake 2.8.0, and Find OpenCL.cmake from platforms/OpenCL directory.
-