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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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Could you please share with more examples that use MACE in LAMMPS? #497

Open waywaygirl opened 6 days ago

waywaygirl commented 6 days ago

For example, the in file and the model data that you summarized in the paper.

I believe it will help more people to use MACE.

gabor1 commented 6 days ago

please upload your error/logs/inputs here so that the people who help you have access to them.

gabor1 commented 6 days ago

and your output and error...

waywaygirl commented 6 days ago

in.simplify.txt water.data.txt log-55883.out.txt log-55883.error.txt

waywaygirl commented 6 days ago

Could any one help me to debug?

wcwitt commented 6 days ago

Please send the log/output you see for a single MPI process (e.g., launched with mpirun -np 1).

Also, do you have access to GPUs, or only CPUs?