Vsites not constructed for inital decomposition with threads
Improve vsite parallel checking
The vsite struct now stores internally whether it has been configured
with domain decomposition. This allows for internal checks on valid
commrec, which have now been added.
The vsite constructor now initializes to atom range to invalid values,
so we can check that the thread splitting has been called before
constructing. This would have caught bug #2257.
Removed the vsite struct from the global construct function argument
list, which simplifies the vsite code in several places and
Also some general clean-up: removed some snews, added some camelCasing
and doxygen documentation.
More renaming would be beneficial, but should be a separate commit.
#2 Updated by Berk Hess over 3 years ago
- Subject changed from Vsites not constructed for inital coordinates with periodic molecules and threads to Vsites not constructed for inital decomposition with threads
- Status changed from In Progress to Fix uploaded
At the start of a, non-continuation, simulation the virtual sites are not constructed before the first domain decomposition partitioning when using OpenMP threading. This is because the thread work data structures have a zero work range. There is a second partitioning which occurs after a second, correct virtual site construction, so likely this bug has not lead to any incorrect results.