[CPMD-list] installing CPMD

[Axel Kohlmeyer]

On Wed, 26 Mar 2008, Philip Shemella wrote:


dear phil and the rest,

[...]

PS> Typically you will need Intel Fortran Compiler (free for academics) 
PS> before starting to compile CPMD.

actually, the gfortran + atlas bundled with recent fedora versions
(core 6 and later) is working fine, even including OpenMP support. 
the latter requires an OpenMP compatible multi-threaded FFT and 
BLAS/LAPACK for decent performance (i've managed to get up to 80% 
of the MPI performance with OpenMP on a two-socket dual-core intel 
machine). 

more importantly, and this is a common misconception, the intel compiler 
is free for _non-commercial_ use only. if you get in any way paid - 
however little - for your research, then you do _not_ qualify for
for the no-cost version and have to buy an academic license. see
the intel website for details (there is a FAQ).

the fact that those licensing terms are hard to enforce
does not change their legal implications. 

cheers,
   axel.




PS> 
PS> Best,
PS> Phil
PS> 
PS> 
PS> 
PS> 
PS> _______________________________________________
PS> CPMD-list mailing list
PS> CPMD-list at cpmd.org
PS> http://cpmd.org/mailman/listinfo/cpmd-list
PS> 

-- 
=======================================================================
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
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.