[gmx-users] grompp error version 4.5.2

[Adva Suez]

my command was:

/share/apps/gromacs-4.5.2/bin/grompp_mpi -f md.mdp -c
../../membed_17_npt.gro.884814.gro -t ../../membed_17_npt.trr.884814.trr -e
../../membed_17_npt.edr.884814.edr -p topol_protein_dppc_sol3_22.top -n
index.ndx -o md_0_1_22.tpr

the name of the edr file (and other NPT outputs) is because i'm running it
in qsub and therefore it contains the job id... that's all.

Do you have any solution?

Thanks,
Adva

On Mon, Nov 22, 2010 at 2:10 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

>  On 22/11/2010 11:03 PM, Adva Suez wrote:
>
> Hello,
> I'm using your KALP in DPPC tutorial to figure out how to simulate a
> molecule in a membrane in GROMACS. I'm using version 4.5.2 and from some
> reason I got an error in grompp whe trying generate md_0_1.tpr.
> the error is:
>
> Program grompp_mpi, VERSION 4.5.2
> Source code file: enxio.c, line: 1097
>
> Fatal error:
> Could not find frame with time 1000.000061 in
> '../../membed_17_npt.edr.884814.edr'
>
>
> That's a seriously weird .edr file name. What was your command line?
>
> Mark
>
>
> This is weird because I only have 1000 frames in the NPT run...
> Can you please help me?
>
> Thanks,
> Adva.
>
>
> --
> Adva Yeheskel
> Bioinformatics Unit
> Rm 001, Sherman bldg.,
>  G.S.W. Faculty of Life Sciences
>  Tel-Aviv University, ISRAEL 69978
>
>  Tel: 972-3-6406840; Fax: 972-3-6405098
>  E-mail: suezadva at tauex.tau.ac.il
>  Web-site:
> http://www.tau.ac.il/lifesci/bioinformatics.html
>
>
>
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-- 
Adva Yeheskel
Bioinformatics Unit
Rm 001, Sherman bldg.,
 G.S.W. Faculty of Life Sciences
 Tel-Aviv University, ISRAEL 69978

 Tel: 972-3-6406840; Fax: 972-3-6405098
 E-mail: suezadva at tauex.tau.ac.il
 Web-site:
http://www.tau.ac.il/lifesci/bioinformatics.html
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