This feature predates a lot of parallelism implementations and (IIRC) the REMD implementation (with which it shares the use of -multi), so the assumptions under which it was written are probably broken by now. I suspect, but cannot test, that it does not work with more than one process per simulation. If this isn’t important functionality for anyone, it might not make the cut for 5.0 *(from redmine: issue id 1117, created on 2013-01-13 by mark.j.abraham, closed on 2017-12-11)* * Relations: * relates #1971 * relates #1989 * relates #408 * relates #2029 * parent #1500 * Changesets: * Revision 646000200baa9d725f52e3bab631da8e2b723698 by Mark Abraham on 2013-01-13T23:21:57Z: ``` Updated code checks with distance restraints Ensemble-averaged distance restraints require -multi, and it is also reasonable to do REMD with distance restraints, which also requires -multi. So checks for the ensemble-averaging case need to be more sensitive to their context. In fact, ensemble-averaging is probably functional only with PD and one processor per system, since that was probably all that was available when it was built. Fixes #613, refs #1117 Change-Id: Ia6f1bb4eb82eab3c7c249638cd3a5a5d1f707132 ``` * Revision c1364cf4e4b14d3726ed7bcb7caa5c17affbecf7 by Berk Hess on 2016-09-16T08:04:42Z: ``` Made distance restraints work with threads and DD The 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. Fixes #1117. Fixes #1989. Fixes #2029. Change-Id: Ic51230aa19a4640caca29a7d7ff471e30a3d9f09 ```