Hi Kenneth, thanks for the feedback! In the meantime we also found that we probably didn't have the patched OpenBLAS on that installation (it was installed before the patch was released). We rebuilt CP2k and all of the dependencies and it seems many test cases don't run into the SCF divergence issue anymore. I'm currently running the full test suite to check and will report back.
I was also just now preparing a mail about some new results. We built a new MPICH toolchain and CP2k based on that and received much less errors. Greetings André ----- Am 19. Sep 2019 um 14:42 schrieb Kenneth Hoste kenneth.ho...@ugent.be: > Dear André, > > On 17/09/2019 18:49, André Gemünd wrote: >> Dear EasyBuilders, >> >> we are currently trying to use the CP2k config that is shipped with the >> easyconfigs, more specifically CP2K-6.1-foss-2019a.eb. Unfortunately, we are >> seeing a lot of runtime issues with this version. Also the CP2K regression >> test >> suite is not very happy. This is the summary we get: >> >> Summary of the regression tester run from 2019-09-11_13-29-39 using >> Linux-x86-64-foss popt >> Number of FAILED tests 288 >> Number of WRONG tests 559 >> Number of CORRECT tests 2203 >> Number of NEW tests 17 >> Total number of tests 3067 >> -------------------------------------------------------------------------- >> Number of LEAKING tests 0 >> Number of memory leaks 0 >> -------------------------------------------------------------------------- >> >> When looking at the error_summary, we see mostly "SCF not converged" (55 >> cases) >> and "tr(Ap_j*p_j) < 0" (51 cases). >> >> I'm curious if other users see the same or if it has something to do with our >> environment? >> >> We are on CentOS 7.6 and have Xeon Gold (Skylake EP) on these compute nodes. >> >> We would be happy for any help or suggestions. > > Can you share a CP2K input that triggers some of the problems you're > seeing, so I can try with our CP2K/6.1-foss-2019a installation on Intel > Skylake (Intel Xeon Gold 6140)? > > The regression test isn't 100% (but the CP2K developers told me > themselves that not all tests are expected to pass all the time): > > --------- Summary --------- > Number of FAILED tests 49 > Number of WRONG tests 3 > Number of CORRECT tests 2997 > Number of NEW tests 18 > Total number of tests 3067 > > > Are you aware of the issues with OpenBLAS 0.3.5 (which is a part of > foss/2019a)? > We had to add patches to OpenBLAS 0.3.5 in recent EasyBuild versions to > fix problems on Intel Skylake, perhaps the problems you're seeing with > CP2K are related? > > See also https://lists.ugent.be/wws/arc/easybuild/2019-08/msg00015.html . > > > regards, > > Kenneth -- Dipl.-Inf. André Gemünd, Leiter IT-S Fraunhofer-Institute for Algorithms and Scientific Computing andre.gemu...@scai.fraunhofer.de Tel: +49 2241 14-2193 /C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend
