[Wien] lapw0 in parallel

[Peter Blaha]

> I'm running a small linux cluster (7 computers) which is working flawlessly. 
However, 1/3 of the time is taken in lapw0. I was therefore wondering if I 
should start running lapw0 in parallel. Must I install MPI to do this, and 
is it worth it (lapw0 take 15 minutes at the moment). Would be nice if 
someone can give me instructions on how to proceed.


Yes, you need mpi for this. However, mpi should be easier to install than
scalapack/pblas (for lapw1).
In addition, mpi-parallelization for lapw0 does not have much 
communication, so it runs also on slow networks.
On the other hand, the parallelization of this part runs over the atoms in 
your cell. This means when you have 8 atoms, lapw0 will run on the same 
speed with 4 or 7 processors.

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------