Properly check for frozen atoms when disabling GPU update
authorAndrey Alekseenko <al42and@gmail.com>
Thu, 11 Mar 2021 05:33:39 +0000 (05:33 +0000)
committerArtem Zhmurov <zhmurov@gmail.com>
Thu, 11 Mar 2021 05:33:39 +0000 (05:33 +0000)
commit0b309ceec5c5f099792cf3528754fc48e8629d87
treedc86e54850e309cc4dd4fd77c394fa8f422f9adf
parentd4610e91e7815756f728e68785b58b884aead153
Properly check for frozen atoms when disabling GPU update

Follow-up of !1241 (9550c3e8564068c86a0f34baee0f578e8ce6d5a9)

Initially, the check was overly relaxed, and was triggered even when
there were no frozen atoms.

Thanks to @alangray3 for noticing!
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