[gmx-users] Compiling GROMACS with FORTRAN?

Mike Hanby mhanby at uab.edu
Tue Nov 20 15:52:47 CET 2007

Howdy Ivano,

Would you mind sharing the steps used to compile Gromacs on the

I've tried this several times with the IBM cross compilers and always
end up failing.

Thanks for any information,


-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Ivano Eberini
Sent: Friday, October 12, 2007 05:31
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Compiling GROMACS with FORTRAN?

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
                (Mnbf/s)   (GFlops)   (ns/day)  (hour/ns)
Performance:     12.529      3.034      5.366      4.472


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

Best regards,
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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