[gmx-users] Version error running mdrun

Jordi Camps jcamps at lsi.upc.edu
Sun Mar 20 21:04:53 CET 2005

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 :-(

Jordi Camps Puchades
Instituto Nacional de Bioinformatica (INB) Nodo Computacional GNHC-2
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
> 	-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 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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