[gmx-users] Version error running mdrun

[Jordi Camps]

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
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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