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Bug #1423

Using xtc-grps with a subset leaks memory

Added by Mark Abraham about 6 years ago. Updated almost 6 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
5.0-beta
Affected version:
Difficulty:
uncategorized
Close

Description

Each XTC-writing step leaks a temporary rvec array of size natoms-xtc-grps.

This affects 4.6.x and 5.0-beta. Uploaded fix will apply to master branch. Will backport to 4.6 later.

Associated revisions

Revision 64efac77 (diff)
Added by Mark Abraham about 6 years ago

Fix, simplify and test XTC writing

The old implementation had various sins, including repeating setup and
leaking natoms_xtc rvecs of memory per step writing xtc-grps when they
are a subset of the whole system. Cleaned lots of things up.

Added integration-style tests for XTC writing.

Added more grompp -n support to integration-style tests, though not
all of it is actually used by this patch.

Also added a pragma to work around a curious warning by ICC 12 on
Windows.

Fixes #1423

Change-Id: I3a75f890f21e4a87be62bcf877eb5c471670286d

History

#1 Updated by Gerrit Code Review Bot about 6 years ago

Gerrit received a related patchset '1' for Issue #1423.
Uploader: Mark Abraham ()
Change-Id: I3a75f890f21e4a87be62bcf877eb5c471670286d
Gerrit URL: https://gerrit.gromacs.org/2986

#2 Updated by Mark Abraham almost 6 years ago

  • Status changed from New to Resolved
  • % Done changed from 0 to 100

#3 Updated by Rossen Apostolov almost 6 years ago

  • Status changed from Resolved to Closed

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