[gmx-developers] Two problems about Gromcas-4.5 new features

[xuji]

Hi all:

It is a very good news that Gromacs-4.5 is coming soon!

I have two problems not very clearly.
First, Gromacs-4.5 can use GPU to accelerate simulations. But in 
the "Limitations", it's said that "Multiple GPU cards are not supported".
So can't I accelerate the simulations with parallel mdrun? 

Second, in Gromacs-4.5 new features, it's said:
"Running on multi-core nodes now automatically uses thread-based parallelization".
If there're two nodes with 8 CPU cores each, and I use all of the CPU cores, 
is there 8 threads other than 8 MPI processes in one node? 
If true, do the 8 threads in one node share with one large memory? 
And what is the parallelization scheme inner the node and inter the nodes?

Appreciate any advice in advance!


2010-08-31 




Best 
    wishes！

Ji Xu
The State Key Laboratory of Multiphase Complex System
Institute of Process Engineering
Chinese Academy of Sciences
Beijing 100190, China
Tel.: +86 10 8262 3713-804 
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