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

[David van der Spoel]

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.
________________________________________________________________________
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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