- 08 Sep, 2022 1 commit
-
-
Peter Eastman authored
-
- 26 Jul, 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>
-
- 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
-
- 09 May, 2022 1 commit
-
-
Peter Eastman authored
-
- 22 Mar, 2022 1 commit
-
-
Dann239 authored
* Prevent child integrators from accessing deleted context * Prevent reading property names from nullptr platform * Don't check properties in a loop, but only when there's a Platform * Clarified condition in "if" block Co-authored-by:Peter Eastman <peter.eastman@gmail.com>
-
- 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
-
- 27 Jan, 2022 1 commit
-
-
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
-
- 13 Jan, 2022 1 commit
-
-
zhang-ivy authored
* fix barostat frequency check * fix other barostats * fix error messages
-
- 13 Nov, 2021 1 commit
-
-
Peter Eastman authored
-
- 09 Nov, 2021 1 commit
-
-
Peter Eastman authored
-
- 03 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
-
- 18 Oct, 2021 1 commit
-
-
Peter Eastman authored
* Added lots of checks for invalid parameter values * Fixed test failures * More checks for incorrect parameters * Fixed test failures
-
- 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
-
- 12 Oct, 2021 1 commit
-
-
Peter Eastman authored
-
- 30 Sep, 2021 1 commit
-
-
Peter Eastman authored
-
- 20 Sep, 2021 1 commit
-
-
Peter Eastman authored
-
- 16 Sep, 2021 1 commit
-
-
Peter Eastman authored
* Allow querying current step count * Fixed error building Python wrapper
-
- 15 Jul, 2021 1 commit
-
-
Peter Eastman authored
-
- 10 Mar, 2021 1 commit
-
-
Peter Eastman authored
-
- 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
-
- 16 Nov, 2020 1 commit
-
-
peastman authored
-
- 28 Jul, 2020 1 commit
-
-
peastman authored
-
- 25 Jun, 2020 1 commit
-
-
Charlles Abreu authored
-
- 24 Jun, 2020 5 commits
-
-
Charlles Abreu authored
-
Charlles Abreu authored
-
Charlles Abreu authored
-
Charlles Abreu authored
-
Charlles Abreu authored
-
- 27 May, 2020 1 commit
-
-
peastman authored
-
- 06 May, 2020 1 commit
-
-
peastman authored
* Cleaned up checkpointing code for NoseHooverIntegrator * Fixed compilation error
-
- 04 May, 2020 1 commit
-
-
Andy Simmonett authored
* Convert Nose-Hoover into LF middle scheme by copying NH kernels * Rebrand VelocityVerletIntegrator as NoseHooverIntegrator * Consolidate NH tests * NoseHooverChainKernel begone * Make Windows builds happy * Add missing header for Windows build * Fix mistake in CommonKernels header * Add 6th Yoshida-Suzuki and make it the default
-
- 24 Apr, 2020 2 commits
- 21 Apr, 2020 1 commit
-
-
peastman authored
-
- 03 Apr, 2020 1 commit
-
-
Charlles Abreu authored
-
- 02 Apr, 2020 1 commit
-
-
Charlles Abreu authored
-