pair_style deepmd command¶
pair_style deepmd models ... keyword value ...
- deepmd = style of this pair_style
- models = frozen model(s) to compute the interaction. If multiple models are provided, then the model deviation will be computed
- keyword = out_file or out_freq or fparam or atomic or relative
out_file value = filename filename = The file name for the model deviation output. Default is model_devi.out out_freq value = freq freq = Frequency for the model deviation output. Default is 100. fparam value = parameters parameters = one or more frame parameters required for model evaluation. atomic = no value is required. If this keyword is set, the model deviation of each atom will be output. relative value = level level = The level parameter for computing the relative model deviation
pair_style deepmd graph.pb pair_style deepmd graph.pb fparam 1.2 pair_style deepmd graph_0.pb graph_1.pb graph_2.pb out_file md.out out_freq 10 atomic relative 1.0
This pair style takes the deep potential defined in a model file that usually has the .pb extension. The model can be trained and frozen by package DeePMD-kit.
The model deviation evalulate the consistency of the force predictions from multiple models. By default, only the maximal, minimal and averge model deviations are output. If the key
atomic is set, then the model deviation of force prediction of each atom will be output.
By default, the model deviation is output in absolute value. If the keyword
relative is set, then the relative model deviation will be output. The relative model deviation of the force on atom
i is defined by
|Df_i| Ef_i = ------------- |f_i| + level
Df_i is the absolute model deviation of the force on atom
|f_i| is the norm of the the force and
level is provided as the parameter of the keyword
deepmdpair style is provided in the USER-DEEPMD package, which is compiled from the DeePMD-kit, visit the DeePMD-kit website for more information.
atom_styleof the system should be
- When using the
atomickey word of
deepmdis set, one should not use this pair style with MPI parallelization.