[CP2K:9313] Re: error in qs_ks_methods.F depending on number of cores (intel compiler)

Laurent Joly ljoly... at gmail.com
Fri Aug 18 08:08:04 CEST 2017


Hi,

I only compiled the psmp version. Here is the arch file I used.

Best regards,


2017-08-17 21:04 GMT+02:00  <ganta.pra... at gmail.com>:
> hi can u post your working arch file for  Linux-x86-64-intel-host.popt and
> Linux-x86-64-intel-host.psmp. I am trying to compile 4.1 version and I could
> not able to set the directory paths and library paths properly. I will be of
> great reference for me to write my arch file. I am trying to install on a
> server.
>
>
> On Thursday, January 19, 2017 at 3:51:03 PM UTC+1, Laurent Joly 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
>>
> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/C2FO7VAUZEg/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.



-- 
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/
-------------- next part --------------
A non-text attachment was scrubbed...
Name: intel.psmp
Type: application/octet-stream
Size: 1531 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170818/d077e75c/attachment.obj>


More information about the CP2K-user mailing list