Dear Tiziano,<div>thanks a lot.</div><div>We solved changing the compilation flags of COSMA and ELPA.</div><div>Best regards,</div><div>Mauro.</div><div> </div><div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno martedì 16 febbraio 2021 alle 09:09:28 UTC+1 tiz...@chem.uzh.ch ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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] <a href="https://github.com/cp2k/cp2k/issues/1351" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://github.com/cp2k/cp2k/issues/1351&source=gmail&ust=1614073118261000&usg=AFQjCNFXgf_0k87K2p6b3nV0h6WhpLPDqQ">https://github.com/cp2k/cp2k/issues/1351</a> 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 <a href data-email-masked rel="nofollow">al...@gmail.com</a> > 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 > <a href="http://alin.elena.space/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://alin.elena.space/&source=gmail&ust=1614073118261000&usg=AFQjCNGCenvXmu53CpX5xeRvDd7fcRtIQQ">http://alin.elena.space/</a> <<a href="http://alin.elena.space/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://alin.elena.space/&source=gmail&ust=1614073118262000&usg=AFQjCNE80EylO2ZXH6C6H1ji0Hc0Cyt8SQ">http://alin.elena.space/</a>> > ______________________________________________________________________ > > On Mon, 15 Feb 2021 at 17:25, Mauro Sgroi > <<a href data-email-masked rel="nofollow">mauro...@gmail.com</a>> 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. > > > > -- > > You received this message because you are subscribed to the > Google Groups "cp2k" group. > > To unsubscribe from this group and stop receiving emails from it, > send an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. > > To view this discussion on the web visit > <a href="https://groups.google.com/d/msgid/cp2k/cc9bb9af-4e72-4667-ad33-ef04edf7a70bn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/cc9bb9af-4e72-4667-ad33-ef04edf7a70bn%2540googlegroups.com&source=gmail&ust=1614073118262000&usg=AFQjCNH7Lj4nzmEq1jzBslBP0iYbd5rIzA">https://groups.google.com/d/msgid/cp2k/cc9bb9af-4e72-4667-ad33-ef04edf7a70bn%40googlegroups.com</a> > <<a href="https://groups.google.com/d/msgid/cp2k/cc9bb9af-4e72-4667-ad33-ef04edf7a70bn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/cc9bb9af-4e72-4667-ad33-ef04edf7a70bn%2540googlegroups.com&source=gmail&ust=1614073118262000&usg=AFQjCNH7Lj4nzmEq1jzBslBP0iYbd5rIzA">https://groups.google.com/d/msgid/cp2k/cc9bb9af-4e72-4667-ad33-ef04edf7a70bn%40googlegroups.com</a>>. > > > -- > You received this message because you are subscribed to the Google > Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send > an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> > <mailto:<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>. > To view this discussion on the web visit > <a href="https://groups.google.com/d/msgid/cp2k/7b611401-f960-464c-9394-0b3add2aad6dn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/7b611401-f960-464c-9394-0b3add2aad6dn%2540googlegroups.com&source=gmail&ust=1614073118262000&usg=AFQjCNGe5my9uL1_piH2n02odV3OcYy4YA">https://groups.google.com/d/msgid/cp2k/7b611401-f960-464c-9394-0b3add2aad6dn%40googlegroups.com</a> > <<a href="https://groups.google.com/d/msgid/cp2k/7b611401-f960-464c-9394-0b3add2aad6dn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/7b611401-f960-464c-9394-0b3add2aad6dn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1614073118262000&usg=AFQjCNHy-WvozSlk1jQnSrhYffqJq7fv-w">https://groups.google.com/d/msgid/cp2k/7b611401-f960-464c-9394-0b3add2aad6dn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- Tiziano Müller University of Zurich Department of Chemistry Winterthurerstrasse 190 CH-8057 Zürich Tel: +41 44 63 54234 <a href="http://www.chem.uzh.ch" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://www.chem.uzh.ch&source=gmail&ust=1614073118262000&usg=AFQjCNHRGElS7RkKml7vHmVpZ1MoT7FAjQ">www.chem.uzh.ch</a> <a href data-email-masked rel="nofollow">tiz...@chem.uzh.ch</a> </blockquote></div>