regtest cannot find libint, libxc, fftw3

[Jerry Tanoury]

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

[Tiziano Müller]

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

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[Jerry Tanoury]

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

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[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