Hi Thomas,
We might ultimately want to consider changing the compile optimized flag at
the top of files into a compile optimized / compile optimized precise or
something similar. That was we can tune things a little better for
individual files rather than just turning off compilation completely.
Comments on this?
All the best
Ross
> -----Original Message-----
> From: steinbrt.rci.rutgers.edu [mailto:steinbrt.rci.rutgers.edu]
> Sent: Wednesday, July 25, 2012 8:01 AM
> To: AMBER Developers Mailing List
> Subject: Re: [AMBER-Developers] Fortran experts, a word of advice
> please
>
> Thanks Ross, Jason,
>
> rebuilding depend does make a difference. Now, with softcore.F90
> unoptimized, coordinates remain in sync. The performance difference is
> small and would apply only to TI calculations, so just taking
> softcore.F90
> out of the optimized compile should be a good solution (even though it
> would really only be needed for some compilers).
>
> I'll change that in the git tree and prepare a bug fix for A12. Is the
> bug
> fix procedure from the wiki current? I'll try and follow that one...
>
> Thanks also to all other commenters,
>
> Thomas
>
> On Wed, July 25, 2012 9:54 am, Jason Swails wrote:
> > On Wed, Jul 25, 2012 at 9:41 AM, Ross Walker <ross.rosswalker.co.uk>
> > wrote:
> >
> >> Hi Thomas,
> >>
> >> > > Try just removing the "<compile=optimized>" from the top of that
> >> > > particular
> >> > > source file.
> >> > >
> >> > > What is the performance hit when you do that? (And more
> >> importantly,
> >> > does
> >> > > it solve the problem?)
> >> >
> >> > well, performance remains unchanged, sadly the problem does not go
> >> away
> >> > :-/ I deleted the line and ran make clean && make sander.MPI, that
> >> > should
> >> > have changed the optimization level, right? Strangely, even
> without
> >> the
> >> > <compile=optimized> directive, I see the compiler options '-ip -O3
> -
> >> > xHost'
> >> > for softcore.F90. How exactly is it decided what source file gets
> >> which
> >> > option flags? My make-fu seems too weak to understand this.
> >>
> >> You have to run 'make depend' again after changing this line in any
> >> source
> >> file.
> >>
> >
> > Yea -- that's the detail I forgot to include :).
> >
> >
> >>
> >> 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
> >> be read every day, and should not be used for urgent or sensitive
> >> issues.
> >>
> >>
> >>
> >>
> >> _______________________________________________
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> >> AMBER-Developers.ambermd.org
> >> http://lists.ambermd.org/mailman/listinfo/amber-developers
> >>
> >
> >
> >
> > --
> > Jason M. Swails
> > Quantum Theory Project,
> > University of Florida
> > Ph.D. Candidate
> > 352-392-4032
> > _______________________________________________
> > AMBER-Developers mailing list
> > AMBER-Developers.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber-developers
> >
>
>
> Dr. Thomas Steinbrecher
> formerly at the
> BioMaps Institute
> Rutgers University
> 610 Taylor Rd.
> Piscataway, NJ 08854
>
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Received on Wed Jul 25 2012 - 08:30:03 PDT
