[Fwd: Re: [gmx-users] P3M error]

[David van der Spoel]

On Mon, 2002-08-26 at 16:44, Marcos Villarreal wrote:
> Hello,
> When running mdrun with p3m method a got the following error:
> step 44630, will finish at Mon Aug 26 14:10:45 2002
> Fatal error: iatom = 46, it = 44, x=4.278561, ttt=43.904685
> Error on node 0, will try to stop all the nodes-
> 
> What thas this error means?
That one of your atoms has flown out of the box. THis is either:
- very large forces, due to long timestep, or too large nstlist
- bug in PPPM

The PPPM code is not really supported or maintained. It is not very
accurate in the current implementation either. Use it for experimenting,
but not for production simulations. We recommend PME for that.
> 
> 
> Some details of the simulation are:
> -a small and flexible peptide with charged ends in a very small box
> -fourierspacing        = 0.05  
>   rlist                         = 0.9
>   rcoulomb                = 0.9
>   rvdw                       = 0.9
> - NVT
> 
> Thanks in advance,
> -- 
> Marcos Villarreal

-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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