[gmx-users] (no subject)
lindahl at stanford.edu
Wed Oct 2 23:33:06 CEST 2002
nicolis at guideo.fr wrote:
> Sorry my mail server had problems so I post again.
> I reply with a copy to the list because I have problems equilibrating the box.
> Actually, it "looks" equilibrated. I mean that I begin a 1ns simulation and for
> the first 221690 steps (1fs each, so the first 221.69p
> s) the density, temperature, energies (KE, PE, LJ, Coulomb, dispersion, LR
> etc), volume, x,y,z, of the box seam stable oscillating aro
> und reasonable values. Looking at the ngmx animation, everything looks fine
> as well. But then, after step 221690 I get a crash. Here i
> s the output:
Hmm... that doesn indeed sound strange.
1. Is it repeatable? I.e., does it crash at the same place?
2. What hardware are you using (and are you using single/double, any
assembly loops? Check the logfile).
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