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

[Szilárd Páll]

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 <davidmcgivenn at 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.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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