[CP2K:8565] error in qs_ks_methods.F depending on number of cores (intel compiler)

Laurent Joly ljoly... at gmail.com
Thu Jan 19 18:56:51 CET 2017


Hi Iain,

Thank you very much for your fast answer.

I tried a simplified version of the arch file you sent (enclosed
raptor2.psmp), but I keep getting the same behavior. I also tried to
compile all the files with -O1 (enclosed raptor1.psmp and
Linux-x86-64-intel-mic.psmp), or even -O0 (enclosed raptor3.psmp), but
here again it makes no difference.

When I try to run the regtests, the system hangs after printing
"Copying tests into working directory ... done!"... But possibly this
is another problem...

Best regards,
Laurent


2017-01-19 14:57 GMT+00:00 Iain Bethune <i.be... at epcc.ed.ac.uk>:
> Hi Laurent,
>
> We don’t have experience yet with exactly that version (ifort 17.0.1), but with the 17.0.0 compiler we find that a couple of files need to be built at reduced optimisation level - see https://dashboard.cp2k.org/archive/epcc-phi-psmp/rev_17693.txt for an example arch file which is working.
>
> Were you able to run the CP2K regression tests with success?
>
> Cheers
>
> - Iain
>
> --
>
> Iain Bethune
> Project Manager, EPCC
>
> Email: i.be... at epcc.ed.ac.uk
> Twitter: @IainBethune @PrimeGrid @CP2Kproject
> Web: http://www2.epcc.ed.ac.uk/~ibethune
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>
>> On 19 Jan 2017, at 14:51, Laurent Joly <ljoly... at gmail.com> wrote:
>>
>> Dear all,
>>
>> I've been trying to compile CP2K 4.1 (I also tried with the 3.0 version) using the intel compiler version 2017.1.132.
>>
>> I used the Linux-x86-64-intel-host.popt and Linux-x86-64-intel-host.psmp arch files, and I had to modify the Linux-x86-64-intel-mic.psmp file following the instructions of the intel mkl link line advisor:  https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor to make it work:
>>
>> $ diff Linux-x86-64-intel-mic.psmp.backup Linux-x86-64-intel-mic.psmp
>> 231d230
>> <             $(MKLROOT)/lib/intel64/libmkl_core.a \
>> 233,234c232,234
>> <           -Wl,--end-group \
>> <           $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a
>> ---
>> >             $(MKLROOT)/lib/intel64/libmkl_core.a \
>> >             $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a \
>> >           -Wl,--end-group
>>
>> Then I had to run: ulimit -s unlimited in order to get rid of segmentation faults, and finally it worked... on 16 cores, but as soon as I tried to increase the number of cores I got this error message:
>>
>> KS energy is an abnormal value (NaN/Inf).
>> qs_ks_methods.F:785
>>
>> I enclose the complete output. Do you have some ideas on what could be the problem?
>>
>> Best regards,
>> Laurent
>>
>>
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-- 
Laurent JOLY

Institut Lumière Matière - Université Lyon 1
Campus de la Doua, bâtiment Brillouin
43 bd du 11 novembre 1918
69622 Villeurbanne Cedex, France

Tél: 04 724 326 11 - Fax: 04 724 326 48
Web: http://ilm-perso.univ-lyon1.fr/~ljoly/
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