[QE-users] Tests fail regardless of compiler/libs

Paolo Giannozzi p.giannozzi at gmail.com
Thu May 24 08:13:03 CEST 2018

On Mon, May 21, 2018 at 2:32 PM, Pawel Dziekonski <pawel.dziekonski at wcss.pl>

OpenMPI 2.1.3, GCC 7.3.0, netlib BLAS/LAPACK:
> ./configure --enable-openmp --enable-parallel --with-netlib
> CP:
> https://pastebin.com/x4dqkxCA

Small numerical differences. Different mathematical libraries and execution
modes may lead to slightly different results.

> PW:
> https://pastebin.com/hgjMuYCK

The "Langevin" test gives results that depend upon the number of processors
used and should be discarded.
The "Berry" and many "vdw" tests fail for reasons that is impossible to
know without looking at the outputs
All the remaining cases fall in the "small numerical differences" case.

Intel parallel studio xe 2016.3.067 (I'm aware of MKL bug):
./configure --enable-parallel

Same as above for CP


same as above for PW

BTW, when I start compilation by
make all
only some targets are build (mostly cp, nothing from pwall).
Is this expected?


Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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