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Re: [IMP-dev] Parallelize code

On 07/16/2014 02:11 AM, Davide Baù wrote:

I have set up a Brownian dynamics optimizer as follow:


m = IMP.kernel.Model()

# Brownian Dynamics
bd=IMP.atom.BrownianDynamics(m)
bd.set_maximum_time_step(1000)

for i in range(1, nrounds):
      e = bd.optimize(10)

Is it possible in IMP to parallelize the code to make it faster?

If you really require the output of one optimization to be the input of 
the next, then no, short of parallelizing the restraint evaluation 
itself. Currently the only way to do that is via OpenMP.

If you can instead run nrounds optimizations starting from different 
(e.g. random) starting conditions, parallelization is trivial. You can 
use IMP.parallel or simply run multiple copies of your script, e.g. with 
different random seeds.

	Ben
--
ben@salilab.org                      http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle