[gmx-users] Gromacs 5.0 compilation slower than 4.6.5. What went wrong ?

[David McGiven]

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.szilard at 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 <davidmcgivenn at 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.
> > --
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