[gmx-users] GROMACS with SGI native compliers

Ken Rotondi ksr at chemistry.umass.edu
Thu Aug 4 15:18:51 CEST 2005

Hello All,

We've been successfully running GROMACS on an SGI supercomputer using 
the gcc complier. However, we'd really like to realize the speed 
increases that should be possible using the MIPSpro 7.4 IRIX native 

This what we're running on:

SGI Origin 3800, 128 processor R14000 500 MHz
SGI Message Passing Toolkit 1.6 (this is SGI's tuned MPI libraries)
FFTW version 2.1.3 (single-precision, shared libraries, MPI-enabled)
GCC 3.3 (SGI supplied) and SGI MIPSpro 7.4 compilers
Latest GROMACS config flags: --enable-shared --enable-mpi CC=gcc
CFLAGS=-L/usr/lib32 CPPFLAGS=-I/usr/local/include 

I'd love to hear from anyone who's running GROMACS on a similar 
system... especially the kind individual at SGI that offered to help 
the last time I posted w/SGI issues, whose e-mail I've apparently 

thanks in advance,


K.S. Rotondi Ph.D.
Research Fellow
The Gierasch Laboratory
Department of Biochemistry and Molecular Biology
University of Massachusetts-Amherst
Phone: 413-545-1250
Fax;      413-545-3291

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