[gmx-users] Adding or modifying mpi-related files for better peformance

[David van der Spoel]

On Thu, 2003-03-13 at 16:17, Taeho Kim wrote:
> hi, 
> I'd like to add and modify some files, even might use a commercial mpi software, to improve the scaling performance for Gromacs system since our current Mac cluster hasn't provided better performance at all. There is an interesting site, http://exodus.physics.ucla.edu/appleseed/dev/developer.html, for Mac.
> 
> How can I compile a new type of mpi software, not LAM-mpi nor mpich, for Gromacs without too much problems ? 
> Thanks,
> 
not so hard, just set some environement variables before compiling fftw
and graomcs
setenv CC your_compiler
setenv CFLAGS  your_mpi_include
setenv LDFLAGS your mpi_lib

> Taeho
> 
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> 
-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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