Skip to content

fix deprecated bare pair_coeff #1838

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
wanghan-iapcm merged 1 commit into from
Aug 1, 2022
Merged

fix deprecated bare pair_coeff #1838

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion doc/third-party/lammps-command.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -96,7 +96,7 @@ dump 1 all custom 100 water.dump id type c_dipole[1] c_dipole[2] c_di
The reciprocal space part of the long-range interaction can be calculated by LAMMPS command `kspace_style`. To use it with DeePMD-kit, one writes
```bash
pair_style deepmd graph.pb
pair_coeff
pair_coeff * *
kspace_style pppm 1.0e-5
kspace_modify gewald 0.45
```
Expand Down
2 changes: 1 addition & 1 deletion examples/fparam/lmp/in.lammps
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ mass 1 16

# pair_style deepmd frozen_model.pb fparam 0.68938740
pair_style deepmd frozen_model.pb fparam 0.25852028
pair_coeff
pair_coeff * *

velocity all create 2000 23456789

Expand Down