[gmx-users] Problem about thread based MPI in Gromacs-4.5.1

xuji xuji at home.ipe.ac.cn
Wed Sep 8 10:27:43 CEST 2010

Hi all

In Gromacs-4.5 new features, there're
"Running on a multi-core node now uses thread-based parallelization 
to automatically spawn the optimum number of threads in the default build. 
MPI is now only required for parallelization over the network. "

And in Gromacs-4.5 manual, mdurn options has:
"-nt (int 0 Number of threads to start (0 is guess) )"

But when use "mdrun -h", the -nt does not exist.
So can the -nt option be used in mdrun? 
And if can, how do I use thread based MPI in mdrun?
Can someone show me an mdrun execution example, please?

Appreciate any help 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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