AMBER Archive (2004)

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

From: Jyh-Shyong Ho (c00jsh00_at_nchc.org.tw)
Date: Tue May 25 2004 - 19:07:34 CDT

Hi,

Only parallel sander, sander.LES and pmemd are available. We built 64-bit parallel
sander,
sander.LES and pmemd with LAMMPI and PGI 5.1.5 compiler on our Opteron
cluster (running SLSE8 for AMD64). We also tried MPICH, but these executables
built with MPICH failed to run.

By the way, we failed to build 64-bit xleap on our Opteron computer, however,
32-bit xleap built on an i386/RedHat system can be used on our Opteron computer.

Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC

Scott Brozell wrote:

> 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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