AMBER Archive (2006)

Subject: Re: AMBER: Amber: Can't get sander to run

From: David A. Case (case_at_scripps.edu)
Date: Tue Jun 06 2006 - 15:31:56 CDT

On Tue, Jun 06, 2006, sethl_at_gatech.edu wrote:

> Hardware: AMD 64
> Compilier: Intel iFort 9.0.031

> I did a "./configure -athlon -static" but replaced the config.h with one with
> the "CC=gcc -m32" to get gcc to force gcc to work in 32 bit mode. Then I did a
> "make serial" to install amber8.

The CC change is probably the problem; you can use that to force a build of
xleap with 32-bits *after* you have compiled programs that link C and Fortran
code (LEaP is a pure C program). But you are effectively trying to link
32-bit objects (basically just a wallclock timer in sander) with 64-bit
Fortran objects.

Note also that the Amber 8 configuration script is probably not very explicit
about what the "-athlon" flag is intended for. At least as I understand it
(mainly from the Wikipedia article), AMD originally had an "Athlon", 32-bit
(x86) cpu, and later released an "Athlon 64" chip with the x86-64
architecture. Although the Athlon 64 chip was relased in late 2003, the Amber
8 configure script didn't pick up on this name extension. Bottom line is that
for the amber8 configure script, "-athlon" refers to a 32-bit (x86 or ia32)
architecture. [This is made explicit in the amber9 configure script.]

Basically, if you have ifort on an AMD64 system, it is probably the 64-bit
version, and you should not be using the "-athlon" flag.

...hope this helps....dac

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