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Bug #333

SETTLE warning assumes MD, and reports a timestep under EM

Added by Mark Abraham over 10 years ago. Updated over 9 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 over 9 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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