[gmx-users] Gromacs slow and crashes on Leopard.

Carsten Kutzner ckutzne at gwdg.de
Wed Nov 28 14:48:31 CET 2007

Hadas Leonov wrote:
> Great, thanks! 
> It does solve the ia32 compilation problems, but not the lam-mpi
> compilation problems - I still get undefined symbols for a few lam
> variables. 
> So still using open-mpi, Gromacs works a little better now, for d.villin
> benchmark, the performance are:
> 1 CPU: 13214 ps/day (compared to 3592 ps/day before, and 18000ps/day on
> OSX 10.4)
> 4 CPUs: 38000ps/day (compared to 13714 ps/day before,  41143ps/day on
> OSX 10.4, and 48000ps/day in the gmx published benchmark). 
The performance differences might as well have to do with LAM's memory
management. For some benchmark systems I have seen a 10% performance
improve on a *single* CPU when Gromacs was compiled with LAM-MPI support
compared to the non-MPI version. This was on Linux, however.


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