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improve README
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njzjz authored Nov 23, 2024
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Expand Up @@ -87,14 +87,16 @@ where $r_c$ is set by `r_max` and $N_L$ is set by `num_interactions` (MACE) / `n
and rebuilds the neighbor list for ghost atoms.
However, this approach is very inefficient.

The alternative approach is to use the mapping passed from LAMMPS, which only does not support MPI.
The alternative approach is to use the mapping passed from LAMMPS, which does not support MPI.
One needs to set `DP_GNN_USE_MAPPING` when freezing the models,

```sh
DP_GNN_USE_MAPPING=1 dp --pt freeze
```

and request the mapping when using LAMMPS (also requires DeePMD-kit v3.0.0rc0 or above).
By using the mapping, the ghost atoms will be mapped to the real atoms,
so the regular neighbor list with a cutoff radius of $r_c$ can be used.

```lammps
atom_modify map array
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