NLESC-JCER / QMCTorch

Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
https://qmctorch.readthedocs.io/
Apache License 2.0
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Benchmark/Optimization of the MH sampling #81

Open NicoRenaud opened 3 years ago

NicoRenaud commented 3 years ago

The sampling used by default Metropolis use a simple metropolis hasting sampling. I have done zero effort to optimize the code nor or CPU/GPU. As it is a central part of the code it would be great to see if we can improve its performance.

We should try to optimize it on a single CPU/GPU and we will use Horovod (or similar) to distribute over multiple GPUs.