39 lines
983 B
Markdown
39 lines
983 B
Markdown
### Compile LAMMPS/POD
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Go to `lammps` directory and build with the POD package:
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cd path/to/lammps
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mkdir build
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cd build
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cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake
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cmake --build .
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### Compile LAMMPS/POD with Kokkos
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cmake -C ../cmake/presets/basic.cmake -C ../cmake/presets/kokkos-cuda.cmake -D PKG_ML-POD=on ../cmake
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### Fit a POD potential for Tantalum
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Go to `lammps/examples/PACKAGES/pod/Ta` directory and run
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lmp -in Ta_fit.pod
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This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with
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lmp -in Ta_mdrun.pod
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### Fit a POD potential for Indium Phosphide
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Go to `lammps/examples/PACKAGES/pod/InP` directory and run
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lmp -in InP_fit.pod
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This creates `InP_coefficients.pod` for the linear model, which we can use to run MD with
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lmp -in InP_mdrun.pod
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### Examples for other materials
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See [https://github.com/cesmix-mit/pod-examples](https://github.com/cesmix-mit/pod-examples)
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