[gmx-users] Replica Exchange MD Errors

[David van der Spoel]

Robert Johnson wrote:
> Hello everyone,
> I am trying to run some benchmakrs on a replica exchange simulation. I
> have several .tpr files: topol0.tpr, topol1.tpr, topol2.tpr, up to
> topol7.tpr. I would like the calculation to proceed all on the same
> node (for benchmarking and debugging reasons and so I don't have to
> wait in a queue). However, I am having problems launching the job.
> Here are the commands I've tried along with the corresponding error
> message:
> 
> mpirun -np 1 mdrun_mpi -replex 160 -s topol
> ERROR: Can not open file topol.tpr
> 
> mpirun -np 1 mdrun_mpi -replex 160 -s topol*
> ERROR: Nothing to exchange with only one replica
> 
> I've tried other combinations and included the -multi flag, but all
> have given one of these error messages. Any suggestions?
> Thanks,
how about mpirun -np 160
you can also run that on one cpu...

-- 
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://folding.bmc.uu.se
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