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Bug #1989

simple distance restraints should work with REMD and multiple ranks per simulation

Added by Mark Abraham over 3 years ago. Updated over 3 years ago.

Status:
Closed
Priority:
Low
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
all subsequent versions
Affected version:
Difficulty:
uncategorized
Close

Description

This should work just like a non-multi simulation


Related issues

Related to GROMACS - Bug #1117: ensemble-averaged distance restraints is probably brokenClosed
Related to GROMACS - Bug #2029: mdrun gives different distance restraint potential energies depending on the number of openMP threadsClosed

Associated revisions

Revision 58331988 (diff)
Added by Mark Abraham over 3 years ago

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
ensemble restraints.

Fixes #1989

Change-Id: Id8c9aeefb17583a6ef9ef5caf46232bc384f2ecd

Revision c1364cf4 (diff)
Added by Berk Hess about 3 years ago

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

History

#1 Updated by Mark Abraham over 3 years ago

  • Related to Bug #1117: ensemble-averaged distance restraints is probably broken added

#3 Updated by Gerrit Code Review Bot over 3 years ago

Gerrit received a related patchset '1' for Issue #1989.
Uploader: Mark Abraham ()
Change-Id: Id8c9aeefb17583a6ef9ef5caf46232bc384f2ecd
Gerrit URL: https://gerrit.gromacs.org/5950

#4 Updated by Mark Abraham over 3 years ago

  • Status changed from New to Resolved

#5 Updated by Mark Abraham over 3 years ago

  • Status changed from Resolved to Closed

#6 Updated by Gerrit Code Review Bot over 3 years ago

Gerrit received a related patchset '1' for Issue #1989.
Uploader: Berk Hess ()
Change-Id: Ic51230aa19a4640caca29a7d7ff471e30a3d9f09
Gerrit URL: https://gerrit.gromacs.org/6108

#7 Updated by Szilárd Páll over 3 years ago

  • Related to Bug #2029: mdrun gives different distance restraint potential energies depending on the number of openMP threads added

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