On 02/23/11, Valeria Losasso  <losa...@sissa.it> wrote:
> 
> Dear all,
> I am making some tests to start using replica exchange molecular dynamics on 
> my system in water. The setup is ok (i.e. one replica alone runs correctly), 
> but I am not able to parallelize the REMD. Details follow:
> 
> - the test is on 8 temperatures, so 8 replicas
> - Gromacs version 4.5.3
> - One replica alone, in 30 minutes with 256 processors, makes 52500 steps. 8 
> replicas with 256x8 = 2048 processors, make 300 (!!) steps each = 2400 in 
> total (I arrived to these numbers just to see some update of the log file: 
> since I am running on a big cluster, I can not use more than half an hour for 
> tests with less than 512 processors)
> - I am using mpirun with options -np 256 -s  md_.tpr -multi 8 -replex 1000
> 

There have been two threads on this topic in the last month or so, please check 
the archives. The implementation of multi-simulations scales poorly. The 
scaling of replica-exchange itself is not great either. I have a working 
version under final development that scales much better. Watch this space.

Mark
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