[Q-e-developers] 'mpif.h' vs. 'include mpi' and regression tests

[Paul Kapinos]

Dear Quantum Espresso developer,
We (try to) install QE on our computers in a great variety of version (Intel MPI 
and Open MPI; Intel, GCC (and PGI and Oracle Studio) compilers; different 
versions of) Doing this we see at least two issues we do let you know about:

I. we cannot compile using Intel compiler version 17 and appropriate Open MPI 
version. (older versions can compile but raise warnings; using Intel MPI neiter 
error nor warnings are raised - likely due to very different 'mpi.h' file).

Affected file:
qe-6.0/FFTXlib/stick_base.f90

It turned out that this is likely a header clash due to multiple include's, cf.
https://www.mail-archive.com/devel@lists.open-mpi.org//msg19768.html

The recommendation of  Gilles Gouaillardet is to go to 'use mpi' syntax, cf.
https://www.mail-archive.com/devel@lists.open-mpi.org//msg19776.html
http://mpi-forum.org/docs/mpi-3.1/mpi31-report/node411.htm





II. When running 'make test-suite' in parallel (multiple terminals on *same 
node*, all working on an *own* copy of QE source in an *own* directory and 
having own $TMP) we see very strange failures/wrong results, which are not 
reproducible by subsequent runs,
 > All done. ERROR: only 13 out of 17 tests passed.

Surprize-surprize: when running the tests in different terminals one-by-one, all 
versions deliver almost same result (intel versions have a failure in pw_vdw - 
vdw-ts.in while GCC versions have none).

This lead us to assumption that different 'make test-suite' calls in different 
terminals on the same node *could have some data race* e.g. by overwriting some 
files (in /tmp? or in $HOME?).

This is not a big issue but a foul one (we build some 60 versions with different 
optimisation levels unless the idea came out that failures in regression tests 
it's not an QE issue but maybe one of the test suite itself). So we just kindly 
let you know about this.



Have a nice day,
Paul Kapinos

-- 
Dipl.-Inform. Paul Kapinos   -   High Performance Computing,
RWTH Aachen University, IT Center
Seffenter Weg 23,  D 52074  Aachen (Germany)
Tel: +49 241/80-24915

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