[gmx-users] Version error running mdrun

[David van der Spoel]

On Sun, 2005-03-20 at 21:04 +0100, Jordi Camps wrote:
> Hello again :-)
> 
> Yes, it's weird, ans the solution is not to change the format. I compiled
> with high optimizations. But now I compiled without optimizations and the
> message is the same. I switched from IBM compilers (xlc) to GMU compilers
> (gcc) and the error persists.
> 
> I just started tweaking the code to see why this message is triggered. But
> with this widely used, compiled and tested program it should not be
> necessary :-(

well you never know with new hardware.

BUT are you sure you don't have an old gromacs installation in your
path?

try 
which grompp
which mdrun
which gmxdump
etc.

> 
> -- 
> Jordi Camps Puchades
> Instituto Nacional de Bioinformatica (INB) Nodo Computacional GNHC-2
> UPC-CIRI
> c/. Jordi Girona 1-3              
> Modul C6-E201                     Tel.  : 934 011 650
> E-08034 Barcelona                 Fax   : 934 017 014
> Catalunya (Spain)                 e-mail: jcamps at lsi.upc.edu
> 
> -----Mensaje original-----
> De: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] En
> nombre de David
> Enviado el: sábado, 19 de marzo de 2005 22:19
> Para: Discussion list for GROMACS users
> Asunto: Re: [gmx-users] Version error running mdrun
> 
> 
> On Sat, 2005-03-19 at 18:46 +0100, Jordi Camps wrote:
> > Hello,
> > 
> > I just compiled FFTW and GROMACS from scratch on a system like:
> > 	-PPC970 (G5)
> > 	-Linux
> > 	-MPICH
> > 	-GM (Myrinet)
> > 	-IBM compilers
> > 
> > Now I'm trying to run gmxdemo and the benchmarcks but keep obtaining a 
> > very strange complaint bout the version of the files used. Mdrun say 
> > that the *.tpr files are of a version of gromacs older than 2.0, but I 
> > just generated this files with my own compiled version of grompp 
> > V.3.2.1. And if I execute a "strings topol.tpr | head -1" I get the 
> > next string: "VERSION 3.2.1". It seems that the file has the correct 
> > extension.
> 
> Very weird. Try using a tpb file. (grompp -o file.tpb)
> 
> I suspect a problem in compilation however. What optimization did you use?
> Maybe lwoer optimzation would help
> 
> Please report back to the list.
> > 
-- 
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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-- 
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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