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AnguseZhangamcadmusnjzjz
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Add doc for model deviation (#1153)
* Add .idea to .gitignore * Add doc for models in model deviation. * Update doc/third-party/lammps-command.md Co-authored-by: Jinzhe Zeng <[email protected]> Co-authored-by: Han Wang <[email protected]> Co-authored-by: Jinzhe Zeng <[email protected]>
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.gitignore

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@@ -30,5 +30,6 @@ API_CC
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doc/api_py/
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dp/
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build_lammps/
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.idea/
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build_tests/
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build_cc_tests

doc/third-party/lammps-command.md

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@@ -18,7 +18,9 @@ The DeePMD-kit package provides the pair_style `deepmd`
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pair_style deepmd models ... keyword value ...
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```
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- deepmd = style of this pair_style
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- models = frozen model(s) to compute the interaction. If multiple models are provided, then the model deviation will be computed
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- models = frozen model(s) to compute the interaction.
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If multiple models are provided, then only the first model serves to provide energy and force prediction for each timestep of molecular dynamics,
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and the model deviation will be computed among all models every `out_freq` timesteps.
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- keyword = *out_file* or *out_freq* or *fparam* or *atomic* or *relative*
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<pre>
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<i>out_file</i> value = filename

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