[gmx-users] Mac OS X setup for paralell gmx

Tivadar Orban t.orban at csuohio.edu
Thu Sep 16 02:31:27 CEST 2004

On 9/15/04 5:20 PM, "David L. Bostick" <dbostick at physics.unc.edu> wrote:

> Dear all,
> I have recently started using a dual processor Mac-G5 w/ OS 10.3.5. I wish
> to start using gmx on this machine and was wondering if anyone could tell
> me straight-up the best way to configure and run mpi and gmx.  I imagine
> there are many of you who have gone through the trials and tribulations of
> doing this, and was hoping that I could learn from your experiences.
> - What do you find is the best mpi to use? lam-mpi, mpich, mpich-gm .. etc.
> What are the benefits of each.
I am using lam-mpi. I compiled it with xlf. One dual Xserve can perform
100ps / day.  
> - Are there any special things I must do to get it to work
> properly/optimally ... i.e. I noticed from the archives that someone
> recommends using an --with-rpi=tcp option when configuring lam-mpi
> installation.
> - Can one recommend alternative compilers like the IBM xlc or xlf
> compilers.
> - Are there options I should turn on or off in order to run optimally on
> such an operating system?
> The emails on this subject in the user-archive are a little fragmented,
> perhaps if I can gather suggestions from as many users/developers as
> possible, I can come up with a coherent user-friendly recipe for compiling
> and running on the Mac.
Steps to run Gromacs on a mac
Compile lam-mpi using
./configure --with-fc=xlf
Sudo make install
Compile fftw
./configure --enable-mpi --enable-float --host=powerpc
sudo make install

Compile gromacs
./configure --enable-mpi

Hopr this helps,
Tivadar Orban
> I would really appreciate any help anyone could offer.
> Thanks,
> David Bostick
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