AMBER Archive (2008)

Subject: Re: AMBER: compiling ambertools with intel compilers

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Thu Nov 20 2008 - 14:50:27 CST

On Thu, Nov 20, 2008, Francesco Pietra wrote:

> Then, I don't see any advantage in using icc in place of gcc, unless
> AmberTools can make use of the MKL libraries of icc.

For most people, gcc is probably fine. However, if you plan to run very long
NAB simulations, the optimzations that icc provides can be worth the expense
and trouble to install it.

MKL is a completely separate issue. For a lot of things, an optimized BLAS
library (like GotoBLAS) provides many of the same speedups as MKL. For
certain types of calculations (that look like linear algebra), the
differences can be dramatic; for most MD simulations, they are minor.
Again, MKL is not free, so you have to balance that against what you get.

...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu