"vscode:/vscode.git/clone" did not exist on "7ff1faafb94fce53147151784b4bab4a116e00d3"
- 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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- 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 The vec4 and vec8 implementations have been replaced by a single generic implementation class which is templated on SIMD type.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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- 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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- 21 Feb, 2020 1 commit
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peastman authored
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- 14 Feb, 2020 1 commit
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Peter Eastman authored
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- 04 Feb, 2020 1 commit
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Peter Eastman authored
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- 28 Jan, 2020 1 commit
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peastman authored
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- 01 Nov, 2019 1 commit
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peastman authored
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- 21 Oct, 2019 1 commit
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peastman authored
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- 11 Sep, 2019 1 commit
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peastman authored
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- 24 Jun, 2019 1 commit
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Peter Eastman authored
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- 09 Apr, 2019 1 commit
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peastman authored
* Created API for HIPPO force field * Beginning of reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Continuing reference implementation of HIPPO * Completed reference of HIPPO with no cutoff * Beginning cutoffs/PME for reference implementation of HIPPO * Continuing PME for reference implementation of HIPPO * Continuing PME for reference implementation of HIPPO * Continuing PME for reference implementation of HIPPO * Completed reference implementation of HIPPO * Cleanup and optimization to HIPPO reference * Further cleanup to HIPPO * Combined direct space interactions into a single loop * Compute direct space interactions in quasi-internal frame * Beginning of CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Continuing CUDA implementation of HIPPO * Finished CUDA implementation of HIPPO * More features and test cases for HippoNonbondedForce * Serialization and Python API for HippoNonbondedForce * Fixed sign error in computing forces
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- 20 Mar, 2019 1 commit
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Peter Eastman authored
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- 30 Nov, 2018 1 commit
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peastman authored
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- 07 Nov, 2018 1 commit
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peastman authored
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- 10 Oct, 2018 1 commit
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Peter Eastman authored
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- 23 Sep, 2018 1 commit
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peastman authored
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- 25 Jul, 2018 1 commit
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peastman authored
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- 03 Jul, 2018 1 commit
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peastman authored
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- 25 Jun, 2018 1 commit
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peastman authored
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- 21 Jun, 2018 1 commit
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peastman authored
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- 30 May, 2018 1 commit
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peastman authored
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- 13 Mar, 2018 2 commits
- 16 Sep, 2017 1 commit
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Stefan Doerr authored
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- 28 Jun, 2017 1 commit
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Peter Eastman authored
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- 03 May, 2017 1 commit
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peastman authored
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- 06 Mar, 2017 1 commit
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peastman authored
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- 03 Mar, 2017 2 commits
- 16 Feb, 2017 1 commit
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Peter Eastman authored
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- 15 Feb, 2017 1 commit
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peastman authored
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- 26 Jan, 2017 1 commit
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Peter Eastman authored
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- 19 Jan, 2017 1 commit
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Andy Simmonett authored
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- 13 Jan, 2017 1 commit
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peastman authored
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- 19 Dec, 2016 3 commits
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Andy Simmonett authored
o Only reference reciprocal space code works, for now. o Vector lengths of 4 and 8 implemented and tested. o Tests pass for Reference and CPU platforms.
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Andy Simmonett authored
o Added C12 shift term, to match GMX. o Added tests to compare energies and forces directly to GMX, with and without exclusions. o Modified set/get LJPME parameters to look similar to electrostatic equivalents.
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Andy Simmonett authored
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- 13 Dec, 2016 1 commit
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peastman authored
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- 01 Dec, 2016 1 commit
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Peter Eastman authored
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