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Bug #1669

Issue with VV integrator and domain decomposition of small systems

Added by Berk Hess about 5 years ago. Updated almost 5 years ago.

Status:
Closed
Priority:
Normal
Assignee:
-
Category:
mdrun
Target version:
5.0.5
Affected version - extra info:
Affected version:
4.5.1
Difficulty:
uncategorized
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Description

At the first MD step the virial computation for the VV integrator requires a backup of the velocities. The backup array was allocated using the global instead of the local atom count. For small systems the local atom count, including communicated and constraint atoms, can be larger than the global atom count. This can cause crashes due to a buffer out of range.

Associated revisions

Revision 78ae40d4 (diff)
Added by Berk Hess about 5 years ago

Fix allocation issue with VV integrator

Allocation of temp buffers for VV and VVAK now uses state->natoms
instead of top_global->natoms.
Fixes #1669.

Change-Id: I64947405c138f601db7daa4f9628a04cff9fa8bb

History

#1 Updated by Gerrit Code Review Bot about 5 years ago

Gerrit received a related patchset '1' for Issue #1669.
Uploader: Berk Hess ()
Change-Id: I64947405c138f601db7daa4f9628a04cff9fa8bb
Gerrit URL: https://gerrit.gromacs.org/4359

#2 Updated by Mark Abraham almost 5 years ago

  • Status changed from New to Closed

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