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Bug #2972

small bug in anaeig when comparing two eigenvector files

Added by Carlo Camilloni 6 months ago. Updated 5 months ago.

Status:
Closed
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Affected version - extra info:
2018.x, 2019.x
Affected version:
Difficulty:
uncategorized
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Description

is src/gromacs/gmxana/gmx_anaeig.cpp

1172: neig2 = DIM*neig2;
should be
1172: neig2 = std::min(nvec2, DIM*neig2);

otherwise the comparison between eigenvector files may fail

Associated revisions

Revision 41a44e7a (diff)
Added by David van der Spoel 5 months ago

Fixed small bug in gmx anaeig

Poor use of variable names led to a small bug.

Fixes #2972
Change-Id: I244eac13dbaeeb0eac2be6531e579a125f4a66d3

History

#1 Updated by Paul Bauer 5 months ago

Hello, could you upload a test case here for this? Also, has this always been an issue or has it been recently introduced?

@David, can you comment on this?

#2 Updated by David van der Spoel 5 months ago

For some reason the patch does not show here.
https://gerrit.gromacs.org/c/gromacs/+/11958

#3 Updated by David van der Spoel 5 months ago

  • Status changed from New to Resolved

#4 Updated by Paul Bauer 5 months ago

  • Status changed from Resolved to Closed

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