[gmx-users] (no subject)

[David van der Spoel]

On Mon, 2002-12-02 at 21:13, Ruben Martinez Buey wrote:
> Hi everybody,
> 
> I have the next error message when run grompp:
> 
> akilonia 35% grompp -f em.mdp -c ftsz_b4em.gro -p ftsz.top -o
> ftsz_em.tpr
>                          :-)  G  R  O  M  A  C  S  (-:
> 
>                 Gravel Rubs Often Many Awfully Cauterized Sores
> 
>                              :-)  VERSION 3.1  (-:
> 
> 
>        Copyright (c) 1991-2002, University of Groningen, The Netherlands
> 
>          This program is free software; you can redistribute it and/or
>           modify it under the terms of the GNU General Public License
>          as published by the Free Software Foundation; either version 2
>              of the License, or (at your option) any later version.
> 
>     :-)  /usr/local/gromacs/3.1_sgi/mips-sgi-irix6.5/r10000/bin/grompp
> (-:
> 
> Option     Filename  Type          Description
> ------------------------------------------------------------
>   -f         em.mdp  Input, Opt!   grompp input file with MD parameters
>  -po      mdout.mdp  Output        grompp input file with MD parameters
>   -c  ftsz_b4em.gro  Input         Generic structure: gro g96 pdb tpr
> tpb tpa
>   -r       conf.gro  Input, Opt.   Generic structure: gro g96 pdb tpr
> tpb tpa
>   -n      index.ndx  Input, Opt.   Index file
> -deshuf  deshuf.ndx  Output, Opt.  Index file
>   -p       ftsz.top  Input         Topology file
>  -pp  processed.top  Output, Opt.  Topology file
>   -o    ftsz_em.tpr  Output        Generic run input: tpr tpb tpa
>   -t       traj.trr  Input, Opt.   Full precision trajectory: trr trj
> 
>       Option   Type  Value  Description
> ------------------------------------------------------
>       -[no]h   bool     no  Print help info and quit
>       -[no]X   bool     no  Use dialog box GUI to edit command line
> options
>        -nice    int      0  Set the nicelevel
>       -[no]v   bool    yes  Be loud and noisy
>        -time   real     -1  Take frame at or first after this time.
>          -np    int      1  Generate statusfile for # nodes
> -[no]shuffle   bool     no  Shuffle molecules over nodes
>    -[no]sort   bool     no  Sort molecules according to X coordinate
> -[no]rmdumbds  bool    yes  Remove constant bonded interactions with
> dummies
>        -load string         Releative load capacity of each node on a
> parallel
>                             machine. Be sure to use quotes around the
> string,
>                             which should contain a number for each node
>     -maxwarn    int     10  Number of warnings after which input
> processing
>                             stops
> -[no]check14   bool     no  Remove 1-4 interactions without Van der
> Waals
> 
> creating statusfile for 1 node...
> 
> Back Off! I just backed up mdout.mdp to #mdout.mdp#
> Warning: as of GMX v 2.0 unit of compressibility is truly 1/bar
> checking input for internal consistency...
> calling /lib/cpp...
> cpp: error /usr/local/gromacs/3.1_sgi/share/top/ff_dum.itp:1: DC_PO: too
> much pushback
> 
strange error. Does that file include itself ?


>
-- 
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://xray.bmc.uu.se/~spoel
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