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Bug #121

Valid triclinic box, but: WARNING: Found more than 12 triclinic correction vectors, ignoring some.

Added by Tsjerk empty almost 13 years ago. Updated almost 13 years ago.

Status:
Closed
Priority:
High
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

The following warning was issued and tracked to low_set_pbc in pbc.c:

WARNING: Found more than 12 triclinic correction vectors, ignoring some.
There is probably something wrong with your box.
Box (3x3):
Box[ 0]={ 6.79189e+00, 0.00000e+00, 0.00000e+00}
Box[ 1]={-2.06669e+00, 5.07661e+00, 0.00000e+00}
Box[ 2]={ 1.33585e+00, -1.79879e+00, 4.65595e+00}

The error occurred because low_set_pbc requires |Box1[x]|+|Box2[x]| <= |Box0[x]|/2
whereas the actual requirements should be (as stated in the manual) |Box1[x]| <= |Box0[x]|/2 |Box2[x]| <= |Box0[x]|/2

For certain triclinic boxes, the bug issues the warning at every step during MD.

History

#1 Updated by Berk Hess almost 13 years ago

The error was not because of the mentioned requirement,
but because some useless triclinic correction vectors were used.
I have fixed it.

Berk.

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