Thank you Ross,
This is what I exactly looking for.
Hirdesh
On Sat, Jan 29, 2011 at 12:12 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
> 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 |
> > > ---------------------------------------------------------
> > >
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> > >
> > >
> > >
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Received on Fri Jan 28 2011 - 23:30:02 PST
