[gmx-users] xtc error?

[David van der Spoel]

paloureiro at biof.ufrj.br wrote:
> Hi,
> 
> my simulation crashed with
> 
> "Program mdrun_33, VERSION 3.3
> Source code file: stat.c, line: 283
> 
> Fatal error:
> XTC error"
> 
> That line refers to:
> "...
>   if ((xx) && MASTER(cr)) {
>     if (natoms == md->nr)
>       x_sel = xx;
>     else {
>       /* We need to copy everything into a temp array */
>       for(i=j=0; (i<md->nr); i++) {
>         if (md->cXTC[i] == 0) {
>           copy_rvec(xx[i],x_sel[j]);
>           j++;
>         }
>       }
>     }
>     if (write_xtc(xd,natoms,step,t,box,x_sel,prec) == 0)
>       gmx_fatal(FARGS,"XTC error");
> ..."
> 
> Does anyone have an idea about that?

yes, your coordinates are too large, porbably Inf or NaN
> 
> Regards.
> 
> Pedro.
> 
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-- 
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://xray.bmc.uu.se/~spoel
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