Disable GPU update in the presence of frozen atoms
authorAndrey Alekseenko <al42and@gmail.com>
Thu, 11 Mar 2021 11:43:07 +0000 (11:43 +0000)
committerPaul Bauer <paul.bauer.q@gmail.com>
Thu, 11 Mar 2021 11:43:07 +0000 (11:43 +0000)
commitf7ecbe68c1df2c15fd3f70c3c721ae7e18981141
tree831229e9d4d6dc83521c3e1c5cfbfd3020e1bef2
parenta23fe1e601616b591bebec714742a6f295252d15
Disable GPU update in the presence of frozen atoms

There is a known bug (Issue #3920) affecting GPU update when frozen
atoms are present. The bug is expected to be resolved in GROMACS 2022.

In GROMACS 2021, we disable the invalid configuration to prevent users
from getting invalid results.

This is a backport of !1241 and !1255.

Refs #3920
src/gromacs/mdlib/mdatoms.cpp
src/gromacs/mdrun/runner.cpp
src/gromacs/mdtypes/inputrec.cpp
src/gromacs/mdtypes/inputrec.h
src/gromacs/modularsimulator/modularsimulator.cpp
src/gromacs/taskassignment/decidegpuusage.cpp
src/gromacs/taskassignment/decidegpuusage.h