[gmx-users] Re: Re: Re: Re: mdrun -multi flag (Mark Abraham) (Justin A. Lemkul)
Mark.Abraham at anu.edu.au
Fri Mar 2 23:30:24 CET 2012
On 3/03/2012 7:34 AM, bo.shuang wrote:
> Thank you for help! Is that possible to run REMD on a PC with only one
No. See http://www.gromacs.org/Documentation/How-tos/REMD
> bo.shuang wrote:
> > Hi, Mark,
> > Thank you for help. It works. But now I have new fatal error:
> > Fatal error:
> > The number of nodes (1) is not a multiple of the number of
> simulations (2)
> > MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> > with errorcode -1.
> > NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> > You may or may not see output from other processes, depending on
> > exactly when Open MPI kills them.
> > What does it mean about nodes? Thank you!
> Running multiple simulations requires multiple processors. For 2
> you need at least 2 processors (one for each simulation). More can be
> used, but
> it must be a multiple of the number of simulations, as the error
> message indicates.
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