GitLab

Port changes in CUDA backend to HIP

Fix a warning about arithmetic operations on void* in HipArray::uploadSubArray

Fix "Error Initializing context ROCm 5.3.0"

    https://github.com/StreamHPC/openmm-hip/issues/3


    hipDeviceSetCacheConfig returns hipErrorNotSupported on 5.3
Co-authored-by: Nick Curtis <nicholas.curtis@amd.com>

Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.

Continuing to implement new CUDA platform: constraints, LangevinIntegrator, BrownianIntegrator, VariableLangevinIntegrator, VariableVerletIntegrator

Variable time step integrators correctly report the size of the last step taken.  Also improved accuracy of integration unit tests.

Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators

Created (not yet fully debugged) OpenCL implementation of VariableVerletIntegrator and VariableLangevinIntegrator.

Modified the API for lots of classes so that the number of particles/bonds/etc. need not be specified in the constructor.

Changed how kernels get initialized.  StandardMMForceField now has you set the 1-4 interactions explicitly.  CMMotionRemover allows the removal frequency to be set.

Continuing to implement ReferencePlatform (implemented GBSA kernels, added test case for SHAKE and fixed some bugs in it)

Continuing to implement ReferencePlatform (implemented kinetic energy calculation and LangevinIntegrator)