Feature #2816: Device-side update&constraits, buffer ops and multi-gpu comms
CUDA version of SETTLE
Initial implementation that works as a separate instance, i.e. is be able to copy coordinates and velocities to and from GPU, handle PBC, compute virial. The infrastructure that maintains coordinates, velocities and PBC is temporary and will be removed when it is integrated with other parts of the GPU-only loop. GPU version is enabled by setting the environment variable "GMX_SETTLE_GPU".TODO:
Stand-alone module that is enabled using environment variables.
- A version of algorithm for derivatives.
- Unify virial reduction with LINCS
- Unify SettleParameters and their initialization with CPU version
- Better integration with CPU version (e.g. checks for input consistency)
- Better tests
Current version: https://gerrit.gromacs.org/#/c/9244/
CUDA version of SETTLE algorithm with basic tests
CUDA-based GPU implementation of SETTLE. This is a part of
all-GPU loop. Can work isolated from other parts of the code
since coordinates are copied to (from) device before (after)
SETTLE kernel call. The velocity update as well as virial
evaluations can be enabled.
To enable, set GMX_SETTLE_GPU environment variable.
1. Does not work when domain decomposition is enabled.
2. Projection of the derivative is not implemented.
3. Not fully integrated/unified with the CPU version.
1. Multi-GPU case.
2. Better virial reduction. This is a more general feature,
not only related to constraints.
5. More cleanup in constr.cpp needed.
6. Better unit tests.