Many errors with Intel 2017 compilers in test suite (popt, 3.0 and 4.1)
andreas... at gmail.com
Sat May 6 07:42:20 UTC 2017
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,
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