Hi Hirdesh,
With AMBER 11 this info is now available in the mdinfo file (specified with
the -inf command line argument). It will give you the speed for the last
XXXX steps as well as the average speed for the entire run. It will also
give you an estimated time remaining so hopefully this is what you need.
All the best
Ross
> -----Original Message-----
> From: Hirdesh Kumar [mailto:hirdesh.iitd.gmail.com]
> Sent: Friday, January 28, 2011 8:09 AM
> To: AMBER Mailing List
> Subject: Re: [AMBER] Display CPU time in mdout file
>
> Alright. I got it. Actually I just wanted to have a look on the time
> duration it takes to complete any job and how time varies for steps from
> starting to end.
>
> On Fri, Jan 28, 2011 at 8:57 PM, Ross Walker <ross.rosswalker.co.uk>
wrote:
>
> > Hi Hirdesh,
> >
> > > I know it may not be so relevant to scientific discussion but I just
> > wanted
> > > to know whether we can display the CPU time as well in the mdout
file.?
> >
> > Can you explain exactly what you mean here. If you mean what is
currently
> > written to mdinfo the reason I did not add this to the mdout file is
that
> > it
> > would overly clutter the output file. If you want this however it is a
> > simple matter of editing the code where it writes the timings to mdinfo
to
> > write to unit 6 (mdout) instead.
> >
> > 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 |
> > | NVIDIA Fellow |
> > | 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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issues.
> >
> >
> >
> >
> >
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Received on Fri Jan 28 2011 - 11:00:10 PST
