AMBER Archive (2004)

Subject: Re: AMBER: running on Itanium machines

From: northrop_at_chem.ucla.edu
Date: Fri Jan 09 2004 - 13:28:56 CST

David Case,

Thanks for your suggestions. The compiler we used was efc 7.1. For high optimization we did
set L3 to -O3. That may be the problem. We will recompile with -o2 to see if that makes it
better.

Thanks again,
 - Brian Northrop

"David A. Case" <case_at_scripps.edu> said:

> On Thu, Jan 08, 2004, northrop_at_chem.ucla.edu wrote:
> >
> > Has anyone had trouble running simulations on Itanium machines using Intel
> > compilers? I have a number of simulations that don't run correctly on our
> > Intel IA64 cluster. They run fine on our local IA32 cluster, but when run
> > on the IA64 I've noticed the following problems: Jobs run in implicit
> > solvent don't output any energy information. Instead, in the output file,
> > the energy and temperature terms are all just question marks. Jobs run in
> > explicit solvent result in wildly fluctuating potential energies. The
> > potential energy terms (when using constant volume or constant pressure)
> > fluctuate by thousands of Kcal. The same jobs run on our local cluster
> > fluctuate by less than 10 kcal.
>
> We need more information about what OS, which version of the compilers you are
> using, and what compiler options you used. I would suggest compiling with
> lower optimization (definitely not -O3), if you have not already tried that.
> Various versions of efc (aka ifort) have failed to compile amber correctly
> with -O3 set.
>
> (Amber does work on some[many] IA64 machines using Intel compilers; which is
> why we need more info.)
>
> ..hope this helps...dac
>
> --
>
>
===========================================================
=======
> David A. Case | e-mail: case_at_scripps.edu
> Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
> The Scripps Research Institute | phone: +1-858-784-9768
> 10550 N. Torrey Pines Rd. | home page:
> La Jolla CA 92037 USA | http://www.scripps.edu/case
>
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