[CP2K-user] [CP2K:12490] regtest cannot find libint, libxc, fftw3

[Jerry Tanoury]

Hi again Tiziano,
The issue I was having was with Intel 19.0.3 compilers.  I rebuilt CP2K 7.0 
and dependencies with Intel 18.0.5 and everything worked as expected.

Jerry

On Thursday, November 14, 2019 at 1:27:16 PM UTC-5, Jerry Tanoury wrote:
>
> Hi Tiziano,
> I have attached the output from make (make.out) and regtest (test.out).  I 
> built the most recent development version from git, using Intel 2019.3 
> compilers and MKLs. When I `<my-cp2k-executable> --version`, the terminal 
> hangs and nothing is printed.  When I do this with v5.1 (built with Intel 
> 2017 update 5 and corresponding MKLs), I get the expected output: 
>
> CP2K version 5.1
>  SVN source code revision svn:18091
>  cp2kflags: libint fftw3 libxc parallel mpi3 scalapack xsmm 
> libderiv_max_am1=6 libint_max_am=7
>
>
> Thank you for the help,
> Jerry
>
> On Wednesday, November 13, 2019 at 9:07:29 AM UTC-5, Tiziano Müller wrote:
>>
>> Hi Jerry, 
>>
>> the regtest-script checks the capabilities of CP2K by evaluating the 
>> output of `<your-cp2k-executable> --version`. Guessing from your arch/ 
>> file your CP2K should be using fftw/libint/libxc, but you might want to 
>> check it manually. 
>>
>> Please remove the `-nosvn` as indicated by the warning. 
>>
>> Sharing the full build/test log might give us some more insight. 
>>
>> Best regards, 
>> Tiziano 
>>
>> On 12.11.19 22:35, Jerry Tanoury wrote: 
>> > Dear Forum, 
>> > I have run into a problem with regtest when testing a dev version of 
>> > 7.x.  I built the code using the attached arch file and it proceeded 
>> > without error.  However, when I run regtest ('tools/regtest/do_regtest 
>> > -arch intel -version popt -nosvn -maxtasks 4'), the initial output 
>> > indicates that numerous tests are not being run because of missing 
>> > dependencies: libint, libxc, fftw3.  I'm not sure if this is a 
>> > permissions issue with the executable (checking with my HPC admin on 
>> > this), or it is something else. 
>> > 
>> > Any help is very much appreciated. 
>> > 
>> > Best regards, 
>> > Jerry 
>> > 
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>>
>>
>> -- 
>> Tiziano Müller 
>> University of Zurich 
>> Department of Chemistry 
>> Winterthurerstrasse 190 
>> CH-8057 Zürich 
>>
>> Tel: +41 44 63 54234 
>> www.chem.uzh.ch 
>> tiz... at chem.uzh.ch 
>>
>
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