- 03 Sep, 2020 2 commits
- 02 Sep, 2020 1 commit
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peastman authored
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- 28 Aug, 2020 1 commit
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peastman 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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- 29 Jul, 2020 1 commit
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peastman authored
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- 28 Jul, 2020 1 commit
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peastman authored
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- 13 Jul, 2020 2 commits
- 01 Jul, 2020 1 commit
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Peter Eastman authored
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- 24 Jun, 2020 3 commits
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Charlles Abreu authored
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Charlles Abreu authored
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Charlles Abreu authored
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- 15 Jun, 2020 1 commit
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Daniel Towner authored
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- 09 Jun, 2020 1 commit
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Daniel Towner authored
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- 02 Jun, 2020 1 commit
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Thomas Trummer authored
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- 01 Jun, 2020 2 commits
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peastman authored
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Thomas Trummer authored
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- 29 May, 2020 1 commit
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Thomas Trummer authored
This ensures that the correct argument size is used when calling clSetKernelArg.
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- 27 May, 2020 1 commit
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peastman authored
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- 25 May, 2020 1 commit
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Thomas Trummer authored
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- 22 May, 2020 2 commits
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Thomas Trummer authored
Explicitly cast the second parameter to the type of the first one so the compiler can pick an overload that is supported in device code (fixes error: calling a __host__ function("fmin<float, int, (int)0> ") from a __global__ function("computeBondedForces") is not allowed). -
Thomas Trummer authored
Naming the argument list of a variadic macro is a GNU extension which is not supported by msvc. Since CUDA uses the system preprocessor this will fail to build kernels on Windows (fixes error C2010: '.': unexpected in macro parameter list).
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- 18 May, 2020 1 commit
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Daniel Towner authored
The exclusion mask was 8-bits wide, but future CPU support will require more bits than this (e.g., AVX-512 will be 16-bit).
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- 06 May, 2020 1 commit
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peastman authored
* Cleaned up checkpointing code for NoseHooverIntegrator * Fixed compilation error
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- 05 May, 2020 1 commit
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peastman authored
* Fixed OpenCL compiler errors * Fixed incorrect references to BAOAB * Fixed a method that was incorrectly made public
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- 04 May, 2020 1 commit
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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
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- 30 Apr, 2020 1 commit
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dwtowner authored
* CPU: Refactored code to be generic across vector CPU platforms. Ewald and non-Ewald interactions now share a common code base, templated on their interaction type. The vec4 and vec8 implementations have been replaced by a single generic implementation class which is templated on SIMD type. Currently works for SIMD4 and SIMD8 types, but can be extended in future to support other types (e.g., AVX-512). Modified runtime CPU support to lay groundwork for future SIMD types. Pulled out some vector utility functions (gather pair, reduce), and refactored the AVX CPU code to make use of them. * CPU: Fixed coding standards and incorrect header include. * CPU: Fixed code review comments from PR #2661 * CPU: Fixed CI build issues. * CPU: Further CI fixes. * CPU: Fix for unit test failure on MacOS. Reverted optimised code to go back to a version which is thought to work on MacOS. The optimisation will be ...
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- 14 Apr, 2020 1 commit
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peastman authored
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- 05 Apr, 2020 1 commit
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Charlles Abreu authored
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- 03 Apr, 2020 1 commit
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peastman authored
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- 31 Mar, 2020 1 commit
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Charlles Abreu authored
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- 28 Mar, 2020 3 commits
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Charlles Abreu authored
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Charlles Abreu authored
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Charlles Abreu authored
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- 25 Mar, 2020 2 commits
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Charlles Abreu authored
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Charlles Abreu 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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- 06 Mar, 2020 1 commit
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Peter Eastman authored
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