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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>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
> _______________________________________________
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>
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
