[gmx-developers] running gromacs-2016.4

[Mark Abraham]

Hi,

This list is intended for the discussion of GROMACS development, whereas
usage questions are better put to the gmx-users mailing list in future,
please. :-)

Martin's suggestion will likely do the same thing.

The error and code are coming from the MPI runtime, and don't have any
diagnostic value except, as you say, of working out that MPI may not be set
up correctly. Looking at the GROMACS md.log file and the earlier terminal
output will be much more instructive, if there's anything GROMACS specific
going on here :-)

Mark

On Thu, Jun 28, 2018 at 5:25 PM Steve Walk <swalk.cavium at gmail.com> wrote:

>
> Hello,
>
> I'm trying to run this version of gromacs on
> recently announced hardware and I'm getting
> a run-time error.  I was hoping someone could
> point to where the error code is defined.
>
> I suspect that it's not recognizing the topology
> correctly (it's kind of a big machine).
>
> Any hints would be appreciated.
>
> Steve Walk
> Cavium
>
> OMP_NUM_THREADS=1 mpirun -np 20 gmx_mpi mdrun <lots of args>
>
>
> Adding the -print-exit-codes option shows
>
>
>
> ===================================================================================
>
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>
> =   EXIT CODE: 6
>
> =   CLEANING UP REMAINING PROCESSES
>
> =   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>
>
> ===================================================================================
>
> [mpiexec at localhost.localdomain] Exit codes: [localhost.localdomain]
> 6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
>
> --
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