Open Matheus-Novoa opened 2 years ago
Basically you can remove all of the without any issues (except if nn_type_short is not set to 1, see below). More than half of the warnings are related to parameters used for training, so this obviously does not affect using the finished potential.
Used in prediction mode in RuNNer but not in n2p2:
Only used for training in RuNNer:
For further details about those keywords have a look at the documentation of RuNNer.
OK, i commented out that lines in input.nn file, but i still having problems. Seems that the problem is the "elements" command:
terminate called after throwing an instance of 'std::runtime_error' " unknown. ERROR: Element "
My guess is that the default mapping of elements in LAMMPS and in n2p2 is not the right choice. This can be changed by using the emap
parameter in the pair_style
command in your LAMMPS configuration file. An explanation can be found here: https://compphysvienna.github.io/n2p2/interfaces/pair_nnp.html#description. In general I would always recommend specifying the element mapping explicitly since it reduces the number of possible errors.
I'm facing problems using a potential built from RuNNer in a lammps MD. The n2p2 interface isn't recognizing the RuNNer commands in input.nn file.
WARNING: Unknown keyword "bond_threshold" at line 27. WARNING: Unknown keyword "calculate_forces " at line 182. WARNING: Unknown keyword "check_forces" at line 183. WARNING: Unknown keyword "energy_threshold" at line 26. WARNING: Unknown keyword "fitting_unit" at line 143. WARNING: Unknown keyword "force_update_scaling" at line 155. WARNING: Unknown keyword "mix_all_points" at line 140. WARNING: Unknown keyword "nn_type_short" at line 17. WARNING: Unknown keyword "optmode_short_energy" at line 148. WARNING: Unknown keyword "optmode_short_force" at line 149. WARNING: Unknown keyword "points_in_memory" at line 139. WARNING: Unknown keyword "random_number_type" at line 22. WARNING: Unknown keyword "runner_mode" at line 18. WARNING: Unknown keyword "short_force_group" at line 158. WARNING: Unknown keyword "use_noisematrix " at line 167. WARNING: Unknown keyword "use_short_nn" at line 31. WARNING: 16 problems detected (0 critical).
Should I comment out these keywords lines?
input.nn.txt log.lammps.txt
Thanks in advance