lcq... at gmail.com lcq... at gmail.com
Wed Mar 22 21:20:41 UTC 2017


After some re-thinking, I managed to install a partially working cp2k.popt 
binary of the 2.6.0 version of the cp2k code.

I say, partially, because after running the "do_regtest" script, I got 131 
errors in the summary report. All of them, containing the following piece 
of text:

HFX_MEM_INFO | Est. max. program size before HFX [MB's]

In principle, I attribute this error message to the lack of accuracy in 
compiling the libint and libxc libraries; but after compiling the 
libraries separately together with the following wrapper 
"libint_cpp_wrapper.cpp". I still get the same number of error files in the 
summary report. 

Interestingly, my compilation with "gfortran" only produces 5 errors in the 
summary report. 

Is there a way to *patch* the binaries that have been compiled with Intel, 
so that a more clean compilation of the cp2k.popt binary can be achieved?

Thanks in advance, 
Any pointers as to how to avoid this error are appreciated.


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