[CP2K-user] [CP2K:12490] regtest cannot find libint, libxc, fftw3
Jerry Tanoury
jerryt... at gmail.com
Sat Nov 16 20:43:15 UTC 2019
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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>> > <
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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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