[gmx-users] Re: Re: Re: Re: mdrun -multi flag (Mark Abraham) (Justin A. Lemkul)

bo.shuang bs16 at rice.edu
Fri Mar 2 21:34:04 CET 2012

Thank you for help! Is that possible to run REMD on a PC with only one


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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120302/2770ccca/attachment.html>

More information about the gromacs.org_gmx-users mailing list