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
