[gmx-users] Exploding Box on Different Computers

David spoel at xray.bmc.uu.se
Thu Dec 11 08:31:01 CET 2003

On Thu, 2003-12-11 at 06:33, Dallas Warren wrote:
> Just want to find out what I should be looking at in a simulation that
> explodes (box continually grows, but not dramatically) on one computer
> and is fine on another.
> I have ensured both have the same configuration and trajectory files
> to start from, appropriate force field files (customised), md.mdp is
> the same, checked mdout.mdp for both against each other (all
> consistent with exception of extras that are now in the CVS version). 
> Difference in GROMACS is exploding computer has 3.1.4, other is a CVS
> version (3.1.99_20021031).  However, problem has only appeared
> recently and previously similar systems have worked fine on both
> computers.
> What else should I be looking at to try and track down the problem?
you are describing many thing. If you take the 3.1.4 tpr file and run it
on the other computer, what happens?

Did you check/compare energies?
> Thanks.
> Catch ya,
> Dr. Dallas Warren
> Research Fellow
> Department of Pharmaceutical Biology and Pharmacology
> Victorian College of Pharmacy, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at vcp.monash.edu.au
> +61 3 9903 9083
> --------------------------------------------------------------------------
> When the only tool you own is a hammer, every problem begins to
> resemble a nail.
David van der Spoel, PhD, Assist. 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://xray.bmc.uu.se/~spoel

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