[gmx-users] Restart REMD

[Mark Abraham]

Probably the same issue as http://redmine.gromacs.org/issues/1072,
which is probably fixed if you update to 4.5.7.

Mark

On Fri, Aug 16, 2013 at 3:05 PM, Min Wu <min.wu at chem.gu.se> wrote:
> Hi gmx-users
>
>
>
> I had an error as followed when I restart my REMD with commands:
>
>
>
> mpirun mdrun_mpi -multi 96 -deffnm prefix_ -s prefix_.tpr -cpi -noappend
> -replex 250 in gromacs version 4.5.5
>
>
>
> Error:
>
> [glenn32-3.int.private:26794] *** An error occurred in MPI_Allreduce
> [glenn32-3.int.private:26794] *** on communicator MPI_COMM_WORLD
> [glenn32-3.int.private:26794] *** MPI_ERR_COMM: invalid communicator
> [glenn32-3.int.private:26794] *** MPI_ERRORS_ARE_FATAL: your MPI job will
> now abort
> --------------------------------------------------------------------------
> mpirun has exited due to process rank 53 with PID 17572 on
> node glenn26-3 exiting improperly. There are two reasons this could occur:
>
> 1. this process did not call "init" before exiting, but others in
> the job did. This can cause a job to hang indefinitely while it waits
> for all processes to call "init". By rule, if one process calls "init",
> then ALL processes must call "init" prior to termination.
>
> 2. this process called "init", but exited without calling "finalize".
> By rule, all processes that call "init" MUST call "finalize" prior to
> exiting or it will be considered an "abnormal termination"
>
> This may have caused other processes in the application to be
> terminated by signals sent by mpirun (as reported here).
> --------------------------------------------------------------------------
> [glenn25-3.int.private:22036] 17 more processes have sent help message
> help-mpi-errors.txt / mpi_errors_are_fatal
> [glenn25-3.int.private:22036] Set MCA parameter "orte_base_help_aggregate"
> to 0 to see all help / error messages
>
>
> Is this a bug? how to fix it?
>
>
>
> Best regards
>
> Min
>
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