[gmx-users] MPI GPU job failed

[Szilárd Páll]

On Wed, Aug 10, 2016 at 4:03 PM, Albert <mailmd2011 at gmail.com> wrote:
> Hello:
>
> I am trying to submit gromacs jobs with command line:
>
> mpirun -np 2 gmx_mpi mdrun -s 61.tpr -v -g 61.log -c 61.gro -x 61.xtc -ntomp
> 10 -gpu_id 01
>
> However, it failed with messages:
>
>
>
>    Number of GPUs detected: 2
>     #0: NVIDIA GeForce GTX 780 Ti, compute cap.: 3.5, ECC:  no, stat:
> compatible
>     #1: NVIDIA GeForce GTX 780 Ti, compute cap.: 3.5, ECC:  no, stat:
> compatible
>
> Reading file 61.tpr, VERSION 5.1.3 (single precision)
> Reading file 61.tpr, VERSION 5.1.3 (single precision)
> Using 1 MPI process
> Using 10 OpenMP threads
>
> 2 GPUs user-selected for this run.
> Mapping of GPU IDs to the 1 PP rank in this node: 0,1
> -------------------------------------------------------
> Program gmx mdrun, VERSION 5.1.3
> Source code file:
> /home/albert/Downloads/gromacs/gromacs-5.1.3/src/gromacs/gmxlib/gmx_detect_hardware.cpp,
> line: 458
>
> Fatal error:
> Incorrect launch configuration: mismatching number of PP MPI processes and
> GPUs per node.
> gmx_mpi was started with 1 PP MPI process per node, but you provided 2 GPUs.
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
>
>
> I have used the option "mpirun -np 2" and I don't know why it calimed
> "gmx_mpi was started with 1 PP MPI"

Most likely because your MPI is not configured correctly.

> Thanks a lot
>
>
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