[gmx-users] parallel problem

[Bert de Groot]

David van der Spoel wrote:
> 
> On Fri, 1 Mar 2002, Yuguang Mu wrote:
> 
> >I do use
> > mpirun -c 2 mdrun -np 2  -s mini
> >But the problem is the same :
> >
> >Back Off! I just backed up mini.log to #mini.log#
> >Reading file mini.tpr, VERSION 3.0.5 (single precision)
> >Reading file mini.tpr, VERSION 3.0.5 (single precision)
> >Fatal error: run input file mini.tpr was made for 2 nodes,
> >             while mdrun expected it to be for 1 nodes.
> >[0] MPI Abort by user Aborting program !
> >[0] Aborting program!
> >    p4_error: latest msg from perror: No such file or directory
> Hm, apparently you are using MPICH. I don't know whether we have a MPICH
> expert in the audience?
> 
> We've had some reports about MPICH before, but hitherto it has ended
> mostly in people moving to LAM...
> 

mpich should work just as well. When you use the p4 device, you should specify
a configuration file that tells MPICH on which hosts it should run. When you've
compiled with the shared memory device enabled, it looks on the local host
by default, if such a file is not specified. It's all written in the manual!
 

Bert

____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________