Il giorno 12/ott/07, alle ore 11:29, David van der Spoel ha scritto:

Ivano Eberini wrote:
Dear all,
we have just installed GROMACS-3.3.2 on a BlueGene (BG/L) cluster, compiling it without FORTRAN. Do you deem it could be better to recompile it adding "--enable- fortran"?
the proof of the pudding is in the eating.
please try it.


Dear David,
here are the results for two runs (full.mdp in speptide folder of GROMACS tutorial) with 16 chips / 32 tasks on BG/L,

without FORTRAN:


               NODE (s)   Real (s)      (%)
       Time:    161.000    161.000    100.0
                       2:41
               (Mnbf/s)   (GFlops)   (ns/day)  (hour/ns)
Performance:     12.529      3.034      5.366      4.472


with FORTRAN:

               NODE (s)   Real (s)      (%)
       Time:    155.000    155.000    100.0
                       2:35
               (Mnbf/s)   (GFlops)   (ns/day)  (hour/ns)
Performance:     13.021      3.143      5.574      4.306

Best regards,
Ivano
--
Ivano Eberini
Gruppo di Studio per la Proteomica e la Struttura delle Proteine
Dipartimento di Scienze Farmacologiche
Università degli Studi di Milano
Via Giuseppe Balzaretti, 9
20133 - Milano
tel.: +39-02-50318395, fax: +39-02-50318284

"Quelli che scavano il sole, cercando un'ombra migliore"

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