[gmx-users] Version error running mdrun

[David van der Spoel]

On Sun, 2005-03-20 at 23:03 +0100, Jordi Camps wrote:
> Hello,
> 
> The hardware is new for us, but gromacs I think that other users has gromacs
> running on this processor with other Oses (MacOSX). Either way the computer
> is not in production phase yet, and IBM technicians are working on the
> setup. This means that the software installed is minimum and gromacs is not
> part of the basic installation.
OK, have them see over the installation of rpc/nfs/xdr libraries.


> About the test in other machines, you are right. The files generated (.tpr)
> are different between another Linux (2.4 kernel) and my cluster. My .tpr
> file does not run on any mdrun, but the .tpr file generated outside my
> cluster works in and outside of my cluster. So the problem is in writing the
> file for sure.
> Maybe reading too, because the simulation fails after so many warnings like
> this and the error:
> 	Step 3013, time 6.026 (ps)  LINCS WARNING

Does this happen with the tpb files as well?

-- 
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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