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) )"
parameter.
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!
2010-09-08
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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