[gmx-users] ci variable range error in parallel but NOT in serial

David van der Spoel spoel at xray.bmc.uu.se
Sat May 19 22:15:26 CEST 2007

dtmirij wrote:
> Mark,
> That was a typo in the second paragraph.
> I meant:
> " When I run the exact same system from the same starting conditions using
> my PARALLEL built executable on two processors, I get the following error
> after running for over a half million timesteps"
> And by the way this error will happen after different ps of simulation from
> starting conditions when I use different number of processor (obviously as
> the trajectories will be different).
> And each time the ci value is just "barely" out of range.  I saw in another
> posting about this ci problem that it could have to do with the pressure
> coupling..
> Any suggestions
Yes, give us more data: pressure coupling input, box just before the 
crash, original box and so on.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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