Add GPU LINCS triangle constraints implementation
Summary
The GPU LINCS code does not have triangle constraints implemented nor does it ensure that -update gpu
is not used with inputs that use such constraints. This leads to crashes.
GROMACS version
All versions between 2021-2024 (since GPU LINCS was added).
Steps to reproduce
Run an input with triangle constraints and -update gpu
.
What is the current bug behavior?
Simulation is unstable and crashes.
What did you expect the correct behavior to be?
Simulation should be stable.
Possible fixes
For current releases inputs with triangle constraints should be unsupported. For future releases such constraints should be implemented.
Reproducer system: Multilayer-myelin_no-virtual-sites_small.tar.gz
-
unit test coverage should follow in main branch !4585 (merged) !4594 (merged)
Edited by Mark Abraham