OP Configs
RunDPTrain
- init_model_start_pref_v:
- type:
float
, optional, default:0.0
argument path:init_model_start_pref_v
The start virial prefactor in loss when init-model
- init_model_start_pref_f:
- type:
int
|float
, optional, default:100
argument path:init_model_start_pref_f
The start force prefactor in loss when init-model
- init_model_start_pref_e:
- type:
float
, optional, default:0.1
argument path:init_model_start_pref_e
The start energy prefactor in loss when init-model
- init_model_start_lr:
- type:
float
, optional, default:0.0001
argument path:init_model_start_lr
The start learning rate when init-model
- init_model_numb_steps:
- type:
int
, optional, default:400000
, alias: init_model_stop_batchargument path:init_model_numb_steps
The number of training steps when init-model
- init_model_old_ratio:
- type:
float
, optional, default:0.9
argument path:init_model_old_ratio
The frequency ratio of old data over new data
- init_model_policy:
- type:
str
, optional, default:no
argument path:init_model_policy
The policy of init-model training. It can be
‘no’: No init-model training. Traing from scratch.
‘yes’: Do init-model training.
‘old_data_larger_than:XXX’: Do init-model if the training data size of the previous model is larger than XXX. XXX is an int number.
RunLmp
- command:
- type:
str
, optional, default:lmp
argument path:command
The command of LAMMPS
RunVasp
- out:
- type:
str
, optional, default:data
argument path:out
The output dir name of labeled data. In deepmd/npy format provided by dpdata.
- log:
- type:
str
, optional, default:vasp.log
argument path:log
The log file name of VASP
- command:
- type:
str
, optional, default:vasp
argument path:command
The command of VASP