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

xuji xuji at home.ipe.ac.cn
Tue Aug 31 04:50:33 CEST 2010

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!



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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