[gmx-users] Re: Re: mdrun -multi flag (Mark Abraham)

Justin A. Lemkul jalemkul at vt.edu
Fri Mar 2 16:40:28 CET 2012

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 simulations, 
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.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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