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

[bo.shuang]

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

Bo

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
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