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materialsvirtuallab / m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
BSD 3-Clause "New" or "Revised" License
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is this model can use multi cpu for relaxing? #60

Open sunjiwon opened 1 year ago

sunjiwon commented 1 year ago

when i use the this code, the cpu load is always equal when allocate 32 core and 1 core. i think this code is run using in 1 core-cpu.

  1. please let me know 'how to use multi-threading in your code'
  2. is it faster using gpu in Relaxing code?

from m3gnet.models import Relaxer relaxer = Relaxer() relax_results = relaxer.relax(candidate_structure[0], verbose=True, steps=2000, interval=20, )

Thank you for creating such an amazing code.