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Example for running MPI for ReplicaExchangeSampler? #472
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To make it run over CPU rather than GPU, you should be able t set the platform in the from openmmtools.cache import global_context_cache
global_context_cache.platform = openmm.getPlatform('CPU') Note however this bug: #449. This is giving us a hard time, and I am short on dev time right now, unfortunately. |
Thanks so much for the info! I suspect we will either be running on 1 GPU at a time, or parallelized on CPU's, so we hopefully will be OK. |
Parallelizing over CPU might indeed work since I don't think we have tested the bug on CPUs. So far, however, the problem seems to be with MPI rather than the GPU platform in particular. |
BTW, it's working, but we are still sorting out how to optimize what it does. |
Is there a good example for a script that parallelizes the runs generated by ReplicaExchangeSampler over cores via MPI (or other means)? Note that are systems are small enough (<100 particles) that we don't appear to be getting that much performance benefit of GPU over CPU. We are having a hard time getting this work, and we didn't find anything in the official documentation.
Thanks!
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