[CP2K-user] [CP2K:14777] CP2K 8.1: Runtime error running on more than one node

[Mauro Sgroi]

Dear Tiziano,
thanks a lot.
We solved changing the compilation flags of COSMA and ELPA.
Best regards,
Mauro.


Il giorno martedì 16 febbraio 2021 alle 09:09:28 UTC+1 
tiz... at chem.uzh.ch ha scritto:

> Hi Mauro,
>
> there are some things you can try:
>
> * build a CP2K without COSMA, ELPA, SIRIUS, SpFFT and see whether you 
> can reproduce it with that (simply create an arch-file as a copy of the 
> toolchain-generated ones with the respective -D..., -l..., -I... flags 
> removed)
> * check the toolchain build logs of ELPA and COSMA (cmake.log/make.log) 
> to verify that the correct MPI implementation was picked up during 
> compilation, see also [1]
>
> My guess since other (less complex) software works is that either there 
> is/was a mismatch of OpenMPI implementations and/or that one of the 
> dependencies tries to do some advanced MPI ops (RMA, I/O) which is not 
> configured on your cluster (CP2K has RMA off by default).
>
> Best,
> Tiziano
>
> [1] https://github.com/cp2k/cp2k/issues/1351
>
> On 2/15/21 10:07 PM, Mauro Sgroi wrote:
> > Dear Alin,
> > thanks a lot for the reply.
> > With those mpi we are running smoothly Quantum Espresso and other codes.
> > So it seems strange to find this error.
> > Best regards,
> > Mauro Sgroi.
> > Il giorno lunedì 15 febbraio 2021 alle 18:43:31 UTC+1 al... at gmail.com 
> > ha scritto:
> > 
> > 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/ <http://alin.elena.space/>
> > ______________________________________________________________________
> > 
> > On Mon, 15 Feb 2021 at 17:25, Mauro Sgroi
> > <mauro... 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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> https://groups.google.com/d/msgid/cp2k/cc9bb9af-4e72-4667-ad33-ef04edf7a70bn%40googlegroups.com
> > <
> https://groups.google.com/d/msgid/cp2k/cc9bb9af-4e72-4667-ad33-ef04edf7a70bn%40googlegroups.com
> >.
> > 
> > 
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> https://groups.google.com/d/msgid/cp2k/7b611401-f960-464c-9394-0b3add2aad6dn%40googlegroups.com 
> > <
> https://groups.google.com/d/msgid/cp2k/7b611401-f960-464c-9394-0b3add2aad6dn%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>
> -- 
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
> www.chem.uzh.ch
> tiz... at chem.uzh.ch
>
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