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Re: [IMP-users] ReplicaExchange: Could not find MPI. Using Serial Replica Exchange



Got it. Thanks for the help.Â

On Wed, Aug 31, 2016 at 1:34 PM, Ben Webb <" target="_blank">> wrote:
On 8/31/16 9:35 AM, Julian wrote:
But then when I ran it with

mpirun -np 10 ~/IMP/imp-2.6.2_release/setup_environment.sh python
exosome.modeling.py <http://exosome.modeling.py> --test

it doesn't appear to be any faster than a single process.

It won't be any faster than a single process. It's doing replica exchange, so rather than sampling N frames with a single replica, it samples N frames with 10 replicas. So you'll get 10x the sampling in the same amount of walltime. There's almost no communications overhead with replica exchange, so I'd be enormously surprised to see any slowdown.


    Ben
--
" target="_blank">Â Â Â Â Â Â Â Â Â Â Â https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
    - Sir Arthur Conan Doyle
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