[gmx-users] Version error running mdrun

David van der Spoel spoel at xray.bmc.uu.se
Mon Mar 21 09:01:41 CET 2005

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 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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