GitLab

* Unified lots of parallel computation code between platforms

* Unified test code between platforms

* Eliminated duplicated timing code

CustomCPPForceImpl for writing forces in C++

    https://github.com/openmm/openmm/commit/9a0db72
    https://github.com/openmm/openmm/pull/4231

Virtual sites can depend on other virtual sites

    https://github.com/openmm/openmm/commit/71f4b3f

Use LF-Middle for LangevinIntegrator and VariableLangevinIntegrator

    https://github.com/openmm/openmm/commit/86988b9

Merged more code into common platform

    https://github.com/openmm/openmm/commit/5739788

    * Common implementation of BondedUtilities
    * Common implementation of UpdateStateDataKernel

Fixed periodic box changing from rectangular to triclinic

    https://github.com/openmm/openmm/commit/75d4f29

Co-authored-by: Emilio Gallicchio <emilio.gallicchio@gmail.com>

Use cuCtxPushCurrent() and cuCtxPopCurrent() for selecting CUDA context

    https://github.com/openmm/openmm/pull/3258

Fixed uninitialized memory access

    https://github.com/openmm/openmm/issues/3392
    https://github.com/openmm/openmm/pull/3399

Fixed potential invalid memory access

    See https://github.com/openmm/openmm/pull/3428

Improved temperature reporting for Drude particles

    https://github.com/openmm/openmm/pull/3486
    https://github.com/openmm/openmm/commit/a5e42f5

Fixed race condition with multiple GPUs

    https://github.com/openmm/openmm/commit/6fb1c8a41edff980862750bc086f6a204eb50941

Use blocking sync when creating events

    https://github.com/openmm/openmm/commit/fe21d5ee4f14673a4ea38b7244991772a64ceec2

Very minor optimizations

    https://github.com/openmm/openmm/commit/109f6b2535da4e0c0dd88007d6ca06b4add2ce81

Use PocketFFT

    https://github.com/openmm/openmm/commit/1dac981a63300a2a53a7925f570995914f7163ed

Improved logic for deciding when to reorder atoms

    https://github.com/openmm/openmm/commit/48664a1f1a4490a4dabc277757545ac070e7b898

Ensure valid atom order after loading a checkpoint

    https://github.com/openmm/openmm/commit/a056d5a3754e193105409afa12c9f0c9a2d972a2

Improve performance running on multiple GPUs

    https://github.com/openmm/openmm/commit/0c82c2647de98da5c6dab7bf7a7b8b19705aadc0

Fixed errors when running on multiple GPUs

    https://github.com/openmm/openmm/commit/ed9df876d43c037c08d4762721e73e5caae086d9

Optimized reducing energy

    https://github.com/openmm/openmm/commit/2975f44

* VkFFT-based 3D FFT;
* Caching of compiled VkFFT kernels;
* Extend FFT tests with more sizes.

* Unload all loaded modules in HipContext's destructor,
  HIP modules keep file desctriptors opened, but OpenMM never unloads
  modules leaking these file descriptors. This can cause crashinf of
  some scripts like test-openmm-platforms from openmmtools.
* ROCm 6.0 defines operator* for complex types (that are typedefs for
  float2 and double2), they conflict with operators defined for vectors.
  This is fixed in newer ROCm versions.
* Revert HIP_DYNAMIC_SHARED back to extern __shared__ (the macro is
  in the headers).
* Reduce the speed of the HIP platform if there are no HIP devices in
  the system.

* Compile kernels with max block size of 256 threads:
  The default hipcc behavior since ROCm 4.2 is to compile kernels
  with 1024 threads unless __launch_bounds__ is specified. This
  significantly increases register pressure especially in heavy kernels
  (double precision, for example), requiring register spilling;
* Optimize computeRange by using multiple blocks for reduction;
* Use blocks of 1024 threads for computeBucketPositions - it is executed
  as a single work group so larger block size is faster;
* Sort up-to lenghtNextPow2 instead of blockDim.x (faster for short
  buckets);
* Optimize sortShortList2;
* Optimize sortBuckets with bit instructions;
* Decrease bucket size for non-uniform sorting: too many buckets may
  have sizes too large to sort in shared memory;
* Add more sizes in tests.

* Remove setting of link libraries, include and link dirs and compile
  flags for each target, instead let Cmake deal with them by linking the
  main library to hip::host hiprtc::hiprtc hip::hipfft;
* Fix: custom command without ADD_CUSTOM_TARGET and ADD_DEPENDENCIES is
  executed for both static and shared targets;
* Remove IF(APPLE) parts.

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>