> > In fact, you need also LAPACK (ATLAS contains only BLAS and small part of > LAPACK). Then, playing with different options of BLACS, you can get a > parallel version of SIESTA (in practice!). >
You can use the serial mkl, if you are using the free versions intel compiler to get lapack and blas. This will avoid compiling LAPACK and BLAS and maybe you'll get a better performance, because LAPACK and BLAS have internal parameters that strongly affect their performance. It works, because it's the solution I use and I have siesta running on three different clusters of PCs with both Intel and AMD processors. The advantage of using ATLAS is that it optimizes the parameters I have mentioned above. There is only one function that siesta uses, which is missing in ATLAS. I don't remember which, but about four years ago I raised this topic on the list, and the answer is somewhere in the mailing archives. I don't want to sound like I am advertising here, but if you are using a commercial version of the intel compilers and cluster mkl, I think you have all you need. Also, in principle, all good and popular commercial compilers have the libraries needed by siesta, although it might cost you a "little extra money" to get them. :) Cheers, Marcos -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy -------- I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
