[gmx-users] parallel problem

[Anton Feenstra]

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...

No MPICH expert, but a suggestion nonetheless: try

mpirun -np 2 mdrun -np 2  -s mini

at least, that gets me going... 
Although we have extremely bad scaling (40% on 4 CPU's, which may 
or may not be MPICH's fault), which might explain why many people 
move to LAM... 8-[

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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