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Bug #333

SETTLE warning assumes MD, and reports a timestep under EM

Added by Mark Abraham almost 11 years ago. Updated almost 10 years ago.

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

In constrain() in src/mdlib/constr.c, when a SETTLE failure occurred the warning message should be different using EM, reporting a step number, not a time calculated from meaningless input record values.

History

#1 Updated by David van der Spoel almost 10 years ago

Changed error message for settle problems, such that it does not assume
we are performing MD. Now the step number is printed rather than the time.

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