AMBER Archive (2006)

Subject: Re: AMBER: AMD 64 Installation / configuration clarification

From: sethl_at_gatech.edu
Date: Thu Jun 08 2006 - 15:23:51 CDT

Quoting David LeBard <david.lebard_at_asu.edu>:

> Hi Seth,
>
> >From my experience with Sander and 64-bit opterons, the "-m32" flag does
> not help as it forces your c compiler to compile for a 32-bit
> environment, while ifort is most likely optimizing for a 64-bit memory
> space. Below is my copy of the C compiler section from config.h which
> has worked fine with mixed gcc/ifort and gcc/pgf90 for serial and
> parallel versions.
>
> By the way, where exactly does the error occur? It may be helpful to
> send a brief selection of the compilation errors to the group to help
> track down where the problem comes from.
>
> Good luck,
>
> David LeBard
> Dept. of Chemistry and Biochemistry
> Arizona State University
>
> ... selection of config.h...
>
#------------------------------------------------------------------------------
> # C compiler
>
#------------------------------------------------------------------------------
> CC= gcc
> CPLUSPLUS=g++
> ALTCC=gcc
> CFLAGS=-O2 $(AMBERBUILDFLAGS)
> ALTCFLAGS= $(AMBERBUILDFLAGS)
> CPPFLAGS= $(AMBERBUILDFLAGS)
>
>
> ...
>
> On Thu, 2006-06-08 at 12:09, sethl_at_gatech.edu wrote:
> > --
> >
> > Dear All,
> >
> > I have managed to get Amber 8 working but upon trying again and
> reinstalling,
> > the Sander install was giving me fits. I am running an AMD 64 bit machine,
> > RedHat Linux WS 4, and Intel iFort compilier.
> >
> > Previously, I did a ./configure -static ifort but modified the config.h
> with a
> > CC=gcc -m32 inorder to get leap to compile but Sander wasn't running
> properly.
> > Then I changed the config.h and went back and reinstalled Sander
> successfully -
> > all test cases passing.
> >
> > When I tried to do all of this again, Sander would not compile. I've read
> the
> > file on compiling on 64 bit machines but I didn't get much from it. I
> would
> > really like to know the best way to install and configure Amber 8 for my
> > particular environment. What compiliers, flags, mods, and tweaks should I
> be
> > making to untilize my resources most effectively.
> >
> > Thank you always,
> > Seth Lilavivat
> > Georgia Institute of Technology
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Ok,

Currently I can get sander to work if I do a make serial with the "regular
config.h", and then I go back and install leap separately with the CC=gcc -m32
modified config.h. I'm wondering if there is a better way to than this.

Thanks,
Seth Lilavivat
Georgia Institute of Technology 

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