[gmx-users] Multi-level parallelization: MPI + OpenMP

Éric Germaneau germaneau at sjtu.edu.cn
Fri Jul 19 03:35:42 CEST 2013

Dear all,

I'm note a gromacs user,  I've installed gromacs 4.6.3 on our cluster 
and making some test.
Each node of our machine has 16 cores and 2 GPU.
I'm trying to figure how to submit efficient multiple nodes LSF jobs 
using the maximum of resources.
After reading the documentation 
on "Acceleration and parallelization" I got confused and inquire some help.
I'm just wondering whether someone with some experiences on this matter.
I thank you in advance,


/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Éric Germaneau <http://hpc.sjtu.edu.cn/index.htm>

Shanghai Jiao Tong University
Network & Information Center
room 205
Minhang Campus
800 Dongchuan Road
Shanghai 200240

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