I don't know if this is an issue, but I can verify on at least 1 system that
the mdinfo file does not necessarily get written when a simulation
finishes. However, I'm under the impression that this is known and people
don't really care too much since all the information to be had exists in the
mdout file anyway.
All the best,
Jason
On Tue, Aug 17, 2010 at 3:51 PM, Mayank Daga <mdaga.vt.edu> wrote:
> The mdinfo file which I had attached was after the job finished. Its not an
> intermediate file. This is the reason I got confused.
>
> Yes, when I run for larger no. of steps, I get results as expected. Thanks
> for all the help.
>
> ~mayank
>
> On Tue, Aug 17, 2010 at 2:56 PM, Ross Walker <ross.rosswalker.co.uk>
> wrote:
>
> > > | Current Timing Info
> > > | -------------------
> > > | Total steps : 100000 | Completed : 1000 | Remaining :
> > > 99000
> > > |
> > > | Average timings for last 1000 steps:
> > > | Elapsed(s) = 2.2 Per Step(ms) = 2.2
> > > | ns/day = 79.3 seconds/ns = 1090.1
> > > |
> > > | Average timings for all steps:
> > > | Elapsed(s) = 2.2 Per Step(ms) = 2.2
> > > | ns/day = 79.3 seconds/ns = 1090.1
> > > |
> > > |
> > > | Estimated time remaining: 3.6 minutes.
> > > ----------------------------------------------------------------------
> > > --------
> > > Does this mean that the simulation was < 60 secs. If yes, why does it
> > > have
> > > steps remaining. Sorry if I am missing something obvious.
> > >
> > > But if I increase the number of steps to 1000000 and hence, simulation
> > > time,
> > > I get ns/day in compliance with the results on website.
> >
> > Do you have a mdout file to go with this? The mdinfo gets flushed
> > approximately every 60 seconds although it may get flushed sooner than
> that
> > depending on your system. I'd have to check the code carefully to be
> sure.
> > What you are showing here looks the mdinfo file within the first 60
> seconds
> > but the job is still running no? What does the mdinfo file look like once
> > the calculation has actually finished. Clearly here it has flushed the
> > mdinfo file after just 2.2 seconds although I suspect this is because it
> > spent a lot of time in setup. Short answer is the timings after just 2.2s
> > of
> > elapsed time will not be enough for reliable statistics. Hence let the
> > calculation run to the end, do the 100,000 steps you requested and then
> see
> > what the mdinfo file says. You should then have much more reliable
> > statistics in the mdinfo file.
> >
> > You should probably always a couple of minutes into a run before looking
> at
> > the mdinfo file for timing data anyway. Maybe I'll also update the code
> to
> > write the same timing data to mdout at the end of the run since it could
> be
> > useful.
> >
> > All the best
> > Ross
> >
> >
> > /\
> > \/
> > |\oss Walker
> >
> > ---------------------------------------------------------
> > | Assistant Research Professor |
> > | San Diego Supercomputer Center |
> > | Adjunct Assistant Professor |
> > | Dept. of Chemistry and Biochemistry |
> > | University of California San Diego |
> > | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> > | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> > ---------------------------------------------------------
> >
> > Note: Electronic Mail is not secure, has no guarantee of delivery, may
> not
> > be read every day, and should not be used for urgent or sensitive issues.
> >
> >
> >
> >
> >
> >
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> >
>
>
>
> --
> Mayank Daga | SyNeRGy Laboratory | Dept. of Computer Science
> Virginia Tech | http://synergy.cs.vt.edu | http://www.cs.vt.edu
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Tue Aug 17 2010 - 13:30:04 PDT
