Enable GPU update for supported cases of FEP
authorArtem Zhmurov <zhmurov@gmail.com>
Thu, 19 Dec 2019 15:50:05 +0000 (16:50 +0100)
committerPaul Bauer <paul.bauer.q@gmail.com>
Mon, 3 Feb 2020 15:11:00 +0000 (16:11 +0100)
commitef94b4ab6ad893f40778502cced29fcc89833164
treeb85ec4644d0c4e95b1a397d9dded293dc71e0e75
parent90ea0eb8e32f500ea925dddbf9b07c710920b32c
Enable GPU update for supported cases of FEP

Only mass and constraints perturbation is not supported by the
GPU constraints, hence FEP can be enabled for the rest of the cases.

Change-Id: I0ec487823ec4aeda5b09ba66a504c5358e778c8e
docs/release-notes/2021/major/performance.rst
docs/user-guide/mdrun-performance.rst
src/gromacs/mdrun/md.cpp
src/gromacs/mdtypes/inputrec.cpp
src/gromacs/mdtypes/inputrec.h
src/gromacs/taskassignment/decidegpuusage.cpp