[Pw_forum] newbie - installation problem

[Axel Kohlmeyer]

On Tue, 3 Mar 2009, Carlo Nervi wrote:

CN> Axel, I've heard opposite opinions on openmp and mpich2.

do yourself a favor and try to install OpenMPI instead 
of MPICH2 first. it is performing better, or as well,
and _much_ less clumsy to use (at least the way we
use it in our group).

CN> The recent Openmp (i've heard) is now efficient and fast.

yes, the compilers may incur less overhead when using OpenMP,
but OpenMP is still only fast, if the directives are programmed 
well and the code rewritten to make good use of it. 
last time i checked, there were no OpenMP directives in Q-E, 
so setting the -openmp flag will have no significant effect.

in general, OpenMP is not a good way to multithread a code.
running your own thread management with a pool of threads to
delegate work to, is _much_ more efficient. the reason OpenMP
is so attractive is, that you can add _some_ parallelism to
your code with very little effort. just sprinkle a few OpenMP
directives at the right places, and you get a moderate speedup.
a very good deal for the effort. but that by far cannot cope
with the efficiency of the MPI distributed data parallelism that 
is in plane wave codes like Q-E. ...and by the time you have 
exploited that parallelism to the maximum, you have so little 
data left, that OpenMP is not helping much anymore.

to give you some numbers. using a different, very well OpenMP 
parallelised plane wave code, (including OpenMP FFT, and OpenMP
BLAS/LAPACK), i managed to get about 80% of the efficiency of 
the MPI parallelization on a single 2x dual core node, using a 
sizable input. at running across two of those nodes, the efficiency
of OpenMP versus MPI (i.e. running 2 MPI tasks * 4 threads vs.
8 MPI tasks) dropped to 60% and for anything larger there was 
next no gain, or even a slowdown.

as was said before. -ipo is a waste of your time. all it does
is make the code run slower, and make you wait longer until it
is linked, and even more so, quite often code gets miscompiled
because of -ipo. all these "advanced" compiler features (like
IPO, PGO, SSE/MMX-vectorization) are working best with small
test cases, but for any larger, more complex code, they add
overhead about as often as they don't. the compiler doesn't
really know which parts of a code are executed a lot and which
are not, so it may put a lot of effort into optimizing the
wrong parts, and - as i wrote before - aggressive optimization
has the high risk of miscompiled (overoptimized) code.

CN> However, I trust the experience of the developers :-).

you should never do that. as a scientist you are obliged
to never take anything for granted and convince yourself. 
i may just be a "compiler terrorist", trying to sabotage
sales for the compiler vendors. ;-)

cheers,
   axel.

CN> Thanks,
CN>   Carlo
CN> _______________________________________________
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CN> Pw_forum at pwscf.org
CN> http://www.democritos.it/mailman/listinfo/pw_forum
CN> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.