GitLab

* Switches to using FindCUDAToolkit

* Increases minimum CMake version to 3.17 for FindCUDAToolkit
Co-authored-by: David Clark <daclark@nvidia.com>

* 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

* Converted RPMD plugin to common platform

* Merged RPMD tests for different platforms

* Try to fix errors on CPU OpenCL

* Converted more code to common platform

* Converted more code to common platform

Co-authored-by: David Clark <daclark@nvidia.com>

* Made ComputeContext worker threads rethrow encountered exceptions into the main thread.

* Changed misleading variable names.

* Changed a misleading exception description

* 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

* Improve selection of architecture to compile for

* Fixed compilation errors on older CUDA versions

* Use command line compiler if it is explicitly specified

* Don't set OPENMM_CUDA_COMPILER on Jenkins

* Frames distance calculation as matrix multiplciation

* Adds comment explaining distance calculation

* Tunes launch bound for cuda11.2

* Simplifies the effective matrix multiplication
Co-authored-by: David Clark <daclark@nvidia.com>

* Update IntegrationUtilities.cpp

* Use pinned buffer and for context download
* use template to reduce duplicate code

* Remove template and only add PinnedBuffer for minor performance improvement

* Use pinned buffer for minor performance improvement

Co-authored-by: xxx <yyy>

* Changes name of NVRTC program

* Adds launch bounds for findInteractingBlocks

* Replaces launch bound parameter with named constant
Co-authored-by: David Clark <daclark@nvidia.com>

* Adds cuFFT error checking for execution

* Removes tabs
Co-authored-by: David Clark <daclark@nvidia.com>

4*(1<<30) evaluates to 0 so the check returns true on 2GB cards. Test runs fine on 2GB cards but requires over 4GB of system memory.

* CCMA with a small number of constraints uses a single kernel

* Fixed compilation errors in kernel

* Fixed compilation errors in kernel

* Further optimizations to CCMA with few constraints

* Fixed range overflow with very large numbers of atoms

* More fixes to overflow with large numbers of atoms

* Fix test failures

* Updated to latest values for physical constants

* Updated documentation on physical constants

* Updated Python unit definitions

* Fixed constants in test case

* Added a comment