[CPMD-list] MacOSX-G5: solutions for serial compilation

[Axel Kohlmeyer]

>>> "CS" == Christian Simon <csimon at ccr.jussieu.fr> writes:

CS> Dear friends and colleagues,

dear christian,

CS> I have now a quite clean procedure to compile cpmd-v3.9.1 on Macs.
CS> This includes tricks with the filesystem, the configure file, and some
CS> modifications of the source. For the moment, this works fine with one 
CS> node (bi-pro).

CS> Before solving the parallel issues, or addressing the compilation of the
CS> contributions, I would like to test the current executable obtained, and
CS> check accuracy and reliability.

CS> Are there some typical tests you can suggest ?
CS> (among Mac owner any volunteer to help ?)

well a good starting point would be the cpmd-test distribution.
some of the examples need quite a bit of cpu power/memory
or a parallel machine, though. the advantage is, that you
have reference outputs. please note, that the absolute value
for the total energy has changed between version 3.7 and 3.9,
so you can only compare geometries or relative energies.

CS> I also would like to have some feedback from the team about
CS> the consistency of the directives I wrote, and suggestions if there is
CS> a more elegant way to code...

CS> Unfortunately I have no web/ftp server were I could store
CS> all the things I have done...

there should several ways to deal with that. 
i'll contact you personally on that one.

regards,
        axel.

CS> Many thanks to all people how helped me !
CS> Sincerely,
CS> --
CS> Dr. Christian SIMON, Maitre de Conferences
CS> Laboratoire LI2C-UMR7612                Bat. F74, piece 757
CS> Universite Pierre et Marie Curie        Tel:+33.1.44.27.32.65
CS> Case 51                                 Fax:+33.1.44.27.32.28
CS> 4 Place Jussieu		
CS> 75252 Paris Cedex 05
CS> FRANCE/Europe

CS> _______________________________________________
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--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.