[gmx-users] running multiprocessor jobs on leopard 10.5.2

Syma Khalid syma.khalid at bioch.ox.ac.uk
Fri Mar 14 09:19:53 CET 2008

Dear all,

I hope this will be of use to those of you trying to run multiprocessor jobs
on the latest mac os with intel processors. This may all seem obvious- but
it took us a while to figure it out and I know colleagues elsewhere have had
similar issues.

After having all sorts of problems with lam mpi, we discovered that leopard
10.5.2 comes with open mpi installed as standard. So if you compile mpi
enabled gromacs using open mpi (we didn't have to use any extra flags, as
everything was in standard locations)all should work just fine.
We used fftw3.1.2, gfortran and gcc.
We are running on a 2x quadcore (3.0 GHz) mac pros. Will post some
benchmarks soon.

Best wishes,


Dr Syma Khalid 
RCUK Fellow (Chemical Biology)              
School of Chemistry
University of Southampton	
Southampton      phone: (0)2380-594176
SO17 1BJ          email: S.Khalid at soton.ac.uk    			

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