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lightdock / lightdock-python2.7

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
https://lightdock.org/
GNU General Public License v3.0
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MPI using two or more nodes for one process #24

Closed rafaeltiveron closed 4 years ago

rafaeltiveron commented 4 years ago

Hi again, Bryan

I would like to know how to put a uniq process to run in two or more nodes, using two or more threads? I've seen mpi4py is one of the dependences.

Thank you

brianjimenez commented 4 years ago

In bin/simulation there is a main controller.py file in charge of starting the simulation through multiprocessing docking_multiprocessing.py or MPI docking_mpi.py. If you use the flag -mpi, LightDock should use the docking_mpi.py code. It's been a long time since I had access to a machine with multiple nodes, so take that code as experimental and please let me know if it works for you.