CUDA version of Leap-Frog integrator with basic tests
authorArtem Zhmurov <zhmurov@gmail.com>
Thu, 7 Mar 2019 11:09:37 +0000 (12:09 +0100)
committerArtem Zhmurov <zhmurov@gmail.com>
Sun, 12 May 2019 11:44:23 +0000 (13:44 +0200)
commitd061dec579a5ac694640140b787e8bd87d512bd2
tree4568a913a32a4a3a264ef6acbd7b7d82150383e2
parent42b343b999371f7e659d7fc7208b6c7f2fcc2268
CUDA version of Leap-Frog integrator with basic tests

Part of the GPU-only loop. Curent version is as a stand-alone module,
with its own coordinate, velocities and forces data management.
To activate, set environment variable GMX_INTEGRATE_GPU.

Limitations:

-- Only basic Leap-Frog is implemented.
-- No temperature control.
-- No pressure control.

Refs #2816, #2887

Change-Id: I439d7f5fd4f69a17ca7aaa412e242ce5e3aa5dbd
src/gromacs/mdlib/CMakeLists.txt
src/gromacs/mdlib/leapfrog_cuda.h [new file with mode: 0644]
src/gromacs/mdlib/leapfrog_cuda_impl.cpp [new file with mode: 0644]
src/gromacs/mdlib/leapfrog_cuda_impl.cu [new file with mode: 0644]
src/gromacs/mdlib/leapfrog_cuda_impl.h [new file with mode: 0644]
src/gromacs/mdlib/tests/CMakeLists.txt
src/gromacs/mdlib/tests/leapfrog.cpp [new file with mode: 0644]
src/gromacs/mdrun/md.cpp