AMBER Archive (2004)

Subject: Re: AMBER: pmemd and ifort 8.1

From: Robert Duke (
Date: Fri Oct 15 2004 - 12:10:08 CDT

Folks -
I just confirmed that 8.0.046 IS still available on the intel website; you
need to go to, log in, and click on "file
downloads" instead of just looking at the "what's new" downloads. I would
recommend stashing away a copy of this particular release, as we can never
be sure when all the new bugs in the intel compilers will get fixed. The
release date for 8.0.046 is 4/23/04; there are a bunch of 8.0.046 patches
with later dates that may or may not break more than they fix (ie., if you
use them, you may need to revert). I will probably try to get around to
validating some later release with pmemd in the near future, but if I did
this each time intel releases something, it would eat up a big chunk of
Regards - Bob Duke

----- Original Message -----
From: "Niko Jukarainen" <>
To: <>
Sent: Friday, October 15, 2004 9:14 AM
Subject: AMBER: pmemd and ifort 8.1

> > But, for whatever it is worth, v8.1 of the Intel compilers are able to
> > compile AMBER 8 just fine. You just have to make sure that you are
> > using gcc/g++, not icc, for the C/C++ language bits, and as
> > Ross stated earlier, it is not critical to the overall execution speed.
> There is only one sad thing with ifort 8.1, pmemd compiles, but the
> binary does not pass the tests.. so it seems that the only ifort 8.x
> version that compiles a useable pmemd is 8.0.046.
> ---
> Niko Jukarainen, Researcher.
> University of Kuopio (Finland), Department of Chemistry.
> +358-17-163239, +358-44-5165148.
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