[Bug 659896] Review Request: cp2k - Molecular simulations software

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https://bugzilla.redhat.com/show_bug.cgi?id=659896

Jussi Lehtola <jussi.lehtola@xxxxxx> changed:

           What    |Removed                     |Added
----------------------------------------------------------------------------
             Status|NEW                         |ASSIGNED
                 CC|                            |jussi.lehtola@xxxxxx
         AssignedTo|nobody@xxxxxxxxxxxxxxxxx    |jussi.lehtola@xxxxxx
               Flag|                            |fedora-review?

--- Comment #1 from Jussi Lehtola <jussi.lehtola@xxxxxx> 2010-12-04 18:13:20 EST ---
Hmm, I've meant to package this for some time, although I haven't been using it
myself for the time being. In the past one of the problems was that there were
no stable releases. This seems to have changed somewhat as they now have a
stable branch. However, one might have to be careful in picking the snapshots.

I would put the OpenMP parallelized version in the main package, myself, as it
can be ran in single thread mode anyhow.

Another thing is that OpenMP parallellism is usually not as efficient as MPI
parallellism on NUMA architectures due to the used memory not being optimally
located. Getting the MPI parallellized version to build, however, may not be a
trivial task, e.g., as it needs scalapack.

*Please* don't build against reference LAPACK, you'll get an order more
throughput by building against ATLAS. Replace BR: lapack-devel and BR:
blas-devel with BR: atlas-devel. You'll need to pass "-L%{_libdir}/atlas" as
LDFLAGS and "-lf77blas -latlas" as the BLAS library and "-llapack" as the
LAPACK library.


I'll go through the review during the weekend.

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