[CP2K-user] [CP2K:14775] CP2K 8.1: Runtime error running on more than one node

[Alin Marin Elena]

Hi Mauro,

seen this before with other codes... the issue invariable ended up due
to openmpi not playing nicely with the queuing system.

if you want to see if a simple MPI hello world using the above mpi
actually works....

Regards,
Alin
Without Questions there are no Answers!
______________________________________________________________________
Dr. Alin Marin ELENA
http://alin.elena.space/
______________________________________________________________________

On Mon, 15 Feb 2021 at 17:25, Mauro Sgroi
<maurofran... at gmail.com> wrote:
>
> Dear Developers,
> I'm writing to ask you help for setting CP2K on a HPC server.
> Our IT compiled the code using gcc-8.3.0, openmpi 4.1.0 and the toolchain:
>
> cmake-3.18.5 cosma-2.2.0 elpa-2020.05.001 fftw-3.3.8 gsl-2.6 hdf5-1.12.0 libint-v2.6.0-cp2k-lmax-5 libvdwxc-0.4.0 libvori-201229 libxc-4.3.4 libxsmm-1.16.1 openblas-0.3.10 scalapack-2.1.0 sirius-7.0.0 SpFFT-0.9.13 spglib-1.16.0
>
> The obtained code works fine on a single node of our server. When we launch it with the command:
> mpiexec --prefix ${MPI_INST_DIR} -x PATH -x LD_LIBRARY_PATH -n $CORES -machinefile machine_file ${INST_DIR}/cp2k-8.1/exe/local/cp2k.${SOLVER} -inp ${INPUT} 2>&1
>
> on more than one node we get the error:
>
> [btl_openib_component.c:1699:init_one_device] error obtaining device attributes for mlx5_0 errno says Protocol not supported
>
> Could you please give us some advice?
>
> Thanks a lot in advance and best regards,
>
> Mauro Sgroi.
> Centro Ricerche FIAT.
> Italy.
>
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