error in qs_ks_methods.F depending on number of cores (intel compiler)

[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
>
>
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