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
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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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Received on Tue Aug 17 2010 - 13:00:05 PDT
