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

Laurent Joly ljoly... at
Thu Jan 19 14:51:03 UTC 2017

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: to 
make it work: 

$ diff Linux-x86-64-intel-mic.psmp.backup Linux-x86-64-intel-mic.psmp
<             $(MKLROOT)/lib/intel64/libmkl_core.a \
<           -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).

I enclose the complete output. Do you have some ideas on what could be the 

Best regards, 

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