Re: Constraint failure in RATTLE algorithm - shouldn't a rerun fail at the same step?

From: Nicholas M Glykos (
Date: Wed Sep 09 2009 - 10:46:51 CDT

> Cause I would have expected the simulation to crash at the same point
> because all three runs were started from the same restart files?

Using the same restart files is not enough. You would have had to specify
the same seed for the RNG (using NAMD's 'seed' keyword) and then run the
job on exactly the same hardware (and even this may turn out to be not
enough ;-)

          Dr Nicholas M. Glykos, Department of Molecular Biology
     and Genetics, Democritus University of Thrace, University Campus,
  Dragana, 68100 Alexandroupolis, Greece, Tel/Fax (office) +302551030620,
    Ext.77620, Tel (lab) +302551030615,

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