[gmx-users] Version error running mdrun

[Jordi Camps]

Hello

The warnings occur with the .tpb files. They are also #processors dependent:
with 2 processors I get 2 warnings and the simulation finish. With 1
processor I get lot of warnings and a fatal error (the one that you saw).
And with 4 processors I get a lot of warnings too and the fatal error.

-- 
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 van der Spoel
Enviado el: lunes, 21 de marzo de 2005 9:02
Para: Discussion list for GROMACS users
Asunto: RE: [gmx-users] Version error running mdrun


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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