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

Andreas Glöss andreas... at gmail.com
Sat May 6 09:42:20 CEST 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,
Andreas
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