Allow using GPU update with DD and update groups
authorArtem Zhmurov <zhmurov@gmail.com>
Thu, 5 Dec 2019 13:49:25 +0000 (14:49 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 12 Dec 2019 11:03:56 +0000 (12:03 +0100)
commitf8a8252cd2a4b7760167cbbce3dc3474ae1534e1
treec234662e660c774e63e86c585bd75c829782a765
parentfaf53845bac209f61f36790afa3ceb95ef46b194
Allow using GPU update with DD and update groups

The GPU update is now can be enabled for the supported DD cases
with the GMX_FORCE_UPDATE_DEFAULT_GPU environment variable. Also
added the checks on whether the SHAKE algorithm was requested,
since SHAKE is not supported by the GPU update.

Refs. #3226, #3163.

Change-Id: I57e3ad3b8a571ec244989e888afd5cfcbaf9b75e
admin/builds/gpuupdate-matrix.txt
src/gromacs/domdec/domdec.cpp
src/gromacs/domdec/domdec.h
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/runner.cpp
src/gromacs/taskassignment/decidegpuusage.cpp
src/gromacs/taskassignment/decidegpuusage.h