[gmx-users] Exploding Box on Different Computers

[Dallas Warren]

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?

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
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