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Bug #2494

mdrun -noappend detects incorrect part

Added by Viveca Lindahl over 1 year ago. Updated over 1 year ago.

Status:
Closed
Priority:
Normal
Assignee:
-
Category:
mdrun
Target version:
Affected version - extra info:
GROMACS version: 2019-dev-20180427-03d4d21
Affected version:
Difficulty:
uncategorized
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Description

The command for i in {0..3}; do gmx_debug mdrun -v -quiet -s topol.tpr -tableb table_b0.xvg -nsteps 10000 -cpi -noappend; done should give 4 parts (0,1,2,3). The 4th run however seems to read the wrong "part", 2 and not 3, and so overwrites/backs up the part0003 output files instead of writing to part0004 as expected.

Note that the behavior is as expected for release-2018 (2018.2-dev-20180424-371b444).

test-noappend.tgz (143 KB) test-noappend.tgz run files and data Viveca Lindahl, 04/27/2018 05:22 PM

Associated revisions

Revision 732704c7 (diff)
Added by Paul Bauer over 1 year ago

Fix md -cpi -noappend

Apparently the noappend option for mpi has been broken when the
checkpoint file reading was refactored. This fixes the issue by properly
setting the simulation_part variable in the ir from the checkpoint file.

Fixes: #2494

Change-Id: Ic1cfe6c15d725edda4a54d8a93bd6b0734db7d3a

History

#1 Updated by Gerrit Code Review Bot over 1 year ago

Gerrit received a related patchset '1' for Issue #2494.
Uploader: Paul Bauer ()
Change-Id: gromacs~master~Ic1cfe6c15d725edda4a54d8a93bd6b0734db7d3a
Gerrit URL: https://gerrit.gromacs.org/7817

#2 Updated by Gerrit Code Review Bot over 1 year ago

Gerrit received a related patchset '2' for Issue #2494.
Uploader: Mark Abraham ()
Change-Id: gromacs~master~I76b10472028fe113723698ac734897364bf65447
Gerrit URL: https://gerrit.gromacs.org/7750

#3 Updated by Paul Bauer over 1 year ago

  • Status changed from New to Resolved

#4 Updated by Mark Abraham over 1 year ago

  • Status changed from Resolved to Closed

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