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Could you please share with more examples that use MACE in LAMMPS? #497

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waywaygirl opened this issue Jul 1, 2024 · 5 comments
Open

Could you please share with more examples that use MACE in LAMMPS? #497

waywaygirl opened this issue Jul 1, 2024 · 5 comments
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@waywaygirl
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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 gabor1 transferred this issue from ACEsuit/mace-jax Jul 1, 2024
@gabor1
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gabor1 commented Jul 1, 2024

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

@gabor1
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gabor1 commented Jul 1, 2024

and your output and error...

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

@waywaygirl
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Could any one help me to debug?

@wcwitt
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wcwitt commented Jul 1, 2024

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?

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@gabor1 @wcwitt @ilyes319 @waywaygirl