simple distance restraints should work with REMD and multiple ranks per simulation
This should work just like a non-multi simulation
Fix multi-sim + DD + simple distance restraints
The check should not look for the existence of a multi-sim, because
the user must also set GMX_DISRE_ENSEMBLE_SIZE in order to get
Made distance restraints work with threads and DDThe NMR distance restraints use several buffers for summing distances
that were indexed based on the index of the thread+domain local ilist
force atoms. This gives incorrect results with OpenMP and/or domain
decomposition. Using the type index for the restraint and a domain-
local, but not thread-local index for the pair resolves these issues.
The are now only two limitations left:
- Time-averaged restraint don't work with DD.
- Multiple copies of molecules in the same system without ensemble
averaging does not work with DD.
#2 Updated by Mark Abraham over 4 years ago
reported on gmx-users at https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2016-June/106349.html