Many errors with Intel 2017 compilers in test suite (popt, 3.0 and 4.1)

Andreas Glöss andreas... at
Sat May 6 07:42:20 UTC 2017

Dear Stefan,

Intel 2017 parallel compiler suite seems to have a bug in their FFT 
interface - already reported to Intel. What works quite well for 
CP2K-trunk, is using the compiler suite for Scalapack/Blacs, MKL, MPI/OMP 
and leave FFTs to a self-compiled version of FFTW3.

The bug can easily be reproduced - just run test/QS/benchmark/H2O-64.inp 
with more than one MPI rank. The SCF-energy should diverge rapidly when 
using Intels FFT.

Best regards, and hope this helps,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list