[gmx-users] Version error running mdrun

David spoel at xray.bmc.uu.se
Sat Mar 19 22:18:46 CET 2005

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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