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Dear molssi developers:
I found my workstation is not using GPUs when executing the computing using torchani. Are there some environment variables I need to set?
Here is the code I've used:
import qcengine as qcng
import qcelemental as qcel
mol = qcel.models.Molecule.from_data("""
O 0.0 0.000 -0.129
H 0.0 -1.494 1.027
H 0.0 1.494 1.027
""")
ret = qcng.compute(inp, "torchani")
ret
Context:
I'm using this https://github.com/openforcefield/bespoke-fit package to refit some force filed parameters, when using torchani as the QC backend, it consumes a lot of memory and ran quite slow, so I'm finding ways to move the model to GPU to accelerate the computation.
Dear molssi developers:
I found my workstation is not using GPUs when executing the computing using torchani. Are there some environment variables I need to set?
Here is the code I've used:
Here is the output of
ret.provenance
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