Getting FFTW3 MKL interface error when testing ssmp build, but no error for popt build

Jerry Tanoury jerryt... at gmail.com
Mon Jan 29 18:27:58 UTC 2018


Hello forum,

I'm new to CP2K, and I am trying to build ssmp and popt versions of CP2K 
5.1.  The arch files are attached.  My problem is that the popt version 
compiles as expected and passes the regtest, but the ssmp version (which 
also compiles as expected) fails the regtest with an FFTW3 MKL interface 
error:

"STOP Intel's FFTW3 interface to MKL is not thread-safe prior to MKL 
11.1.0!  Please rebuild CP2K, linking against FFTW 3 from www.fftw.org or a 
newer version of MKL. Now exiting..."

What confuses me is that I am using MKL libs but not MKL FFTW3.

I am using the latest version of MKL libs, and v4.8.5 of gnu compilers.  
Libxc-3.0.0, libint-1.1.4, libsxmm-1.7.1, and fftw-3.3.6-pl1 were built 
with the same gnu compilers.

Am I missing something in my arch files??  Any help is appreciated.

Best regards,
Jerry

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