Hi Kenneth,
indeed its now much better, if not exactly as good as in your case:
Summary of the regression tester run from 2019-09-19_15-37-19 using
Linux-x86-64-foss popt
Number of FAILED tests 72
Number of WRONG tests 3
Number of CORRECT tests 2974
Number of NEW tests 18
Total number of tests 3067
--------------------------------------------------------------------------
Number of LEAKING tests 0
Number of memory leaks 0
--------------------------------------------------------------------------
In fact, it now leaves only the same ABORT reasons as in the MPICH case:
$ sed -n '/\[ABORT/{n;p;}'
/opt/software/easybuild/software/CP2K/6.1-foss-2019a/TEST-Linux-x86-64-foss-popt-2019-09-19_15-37-19/error_summary
| sort | uniq -c | sort -k1,1 -n -r
38 * \___/ KS energy is an abnormal value (NaN/Inf).
*
1 * \___/ exist. Data directory path:
*
Would you mind checking the ABORT reasons in your case?
Thanks and Greetings
André
----- Am 19. Sep 2019 um 15:28 schrieb Andre Gemuend
[email protected]:
> 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 [email protected]:
>
>> 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
> [email protected]
> Tel: +49 2241 14-2193
> /C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend
--
Dipl.-Inf. André Gemünd, Leiter IT-S
Fraunhofer-Institute for Algorithms and Scientific Computing
[email protected]
Tel: +49 2241 14-2193
/C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend
