Try without mpi. Also look in the mdout file.
On Fri, Jun 27, 2025, 5:30 AM Priyasha Majee via AMBER <amber.ambermd.org>
wrote:
>
>
> Dear All,
>
> I am trying to run MD equilibration on sander.MPI but every time it's
> throwing the following error
> 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.
>
> I checked my input file, command, and directories.
> Can someone help with this problem?
> Thanks in advance
> Priyasha
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Received on Fri Jun 27 2025 - 03:30:02 PDT
