mdrun writes a log file, named md.log by default, which contains among other things results of hardware detection and performance measurements. The list does not accept attachments, please upload it somewhere (dropbox, pastebin, etc.) and post a link.
Cheers, -- Szilárd On Fri, Sep 5, 2014 at 12:37 PM, David McGiven <davidmcgiv...@gmail.com> wrote: > Command line in both cases is : > 1st : grompp -f grompp.mdp -c conf.gro -n index.ndx > 2nd : mdrun -nt 48 -v -c test.out > > Log file you mean the standard output/error ? Attached to the email ? > > Thanks > > 2014-09-05 12:30 GMT+02:00 Szilárd Páll <pall.szil...@gmail.com>: > >> Please post the command lines you used to invoke mdrun as well as the >> log files of the runs you are comparing. >> >> Cheers, >> -- >> Szilárd >> >> >> On Fri, Sep 5, 2014 at 12:10 PM, David McGiven <davidmcgiv...@gmail.com> >> wrote: >> > Dear Gromacs users, >> > >> > I just compiled gromacs 5.0 with the same compiler (gcc 4.7.2), same OS >> > (RHEL 6) same configuration options and basically everything than my >> > previous gromacs 4.6.5 compilation and when doing one of our typical >> > simulations, I get worst performance. >> > >> > 4.6.5 does 45 ns/day >> > 5.0 does 35 ns/day >> > >> > Do you have any idea of what could be happening ? >> > >> > Thanks. >> > >> > Best Regards, >> > D. >> > -- >> > Gromacs Users mailing list >> > >> > * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> > >> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> > >> > * For (un)subscribe requests visit >> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to gmx-users-requ...@gromacs.org. >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to gmx-users-requ...@gromacs.org. >> > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
