Howdy Ivano, Would you mind sharing the steps used to compile Gromacs on the BlueGene/L?
I've tried this several times with the IBM cross compilers and always end up failing. Thanks for any information, Mike -----Original Message----- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] 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 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" _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
