Vladimir Rybkin rybk... at gmail.com
Thu Mar 23 12:25:34 UTC 2017

Dear SS,

in the first place try to use a fresher version of the code. Is there a 
particular reason for using 2.6?



среда, 22 марта 2017 г., 22:20:41 UTC+1 пользователь lcq... at gmail.com 
> Hi,
> 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.
> Best,
> -SS
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