AMBER Archive (2004)

Subject: Re: AMBER: Compiling AMBER MPI program using GCC/G77 compiler and MPICH on AMD OPTERON 64

From: Scott Brozell (sbrozell_at_scripps.edu)
Date: Tue May 25 2004 - 14:24:23 CDT

Hi,

On Tue, 25 May 2004, Ming Lei wrote:

> Did anyone successfully compile MPI AMBER 64 program just using GCC/G77
> compiler and MPICH/LAM_MPI on X86-64 system?
>
> I could compile 64 AMBER on single CPU using GCC/G77. But I failed to
> compile
> MPI 64 AMBER. I was told that 64 GCC/G77 didn't work well for AMBER 64 MPI
> compiling, and that I should use professional compiler to do it.

Amber8 was built with
configure -opteron -big pgf90
in Aug 2003. We did not try a parallel build.
Amber8's sander requires a Fortran90 compiler.

Scott

Scott Brozell, Ph.D. | e-mail: sbrozell_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-8754
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/~sbrozell

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