DPGEN2 configurations
Op configs
RunDPTrain
- 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.
- 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_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_start_lr:
- type:
float
, optional, default:0.0001
argument path:init_model_start_lr
The start learning rate 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_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_v:
- type:
float
, optional, default:0.0
argument path:init_model_start_pref_v
The start virial prefactor in loss when init-model
RunLmp
- command:
- type:
str
, optional, default:lmp
argument path:command
The command of LAMMPS
- teacher_model_path:
- type:
BinaryFileInput
|NoneType
|str
, optional, default:None
argument path:teacher_model_path
The teacher model in Knowledge Distillation
- shuffle_models:
- type:
bool
, optional, default:False
argument path:shuffle_models
Randomly pick a model from the group of models to drive theexploration MD simulation
RunVasp
Alloy configs
Task group configs
- task_group_configs:
- type:
dict
argument path:task_group_configs
Depending on the value of type, different sub args are accepted.
- type:
the type of the task group
When type is set to
lmp-md
(or its aliaslmp-npt
):- temps:
- type:
list
, alias: Tsargument path:task_group_configs[lmp-md]/temps
A list of temperatures in K. Also used to initialize the temperature
- press:
- type:
list
, optional, alias: Psargument path:task_group_configs[lmp-md]/press
A list of pressures in bar.
- ens:
- type:
str
, optional, default:nve
, alias: ensembleargument path:task_group_configs[lmp-md]/ens
The ensemble. Allowd options are ‘nve’, ‘nvt’, ‘npt’, ‘npt-a’, ‘npt-t’. ‘npt-a’ stands for anisotrpic box sampling and ‘npt-t’ stands for triclinic box sampling.
- dt:
- type:
float
, optional, default:0.001
argument path:task_group_configs[lmp-md]/dt
The time step
- nsteps:
- type:
int
, optional, default:100
argument path:task_group_configs[lmp-md]/nsteps
The number of steps
- trj_freq:
- type:
int
, optional, default:10
, aliases: t_freq, trj_freq, traj_freqargument path:task_group_configs[lmp-md]/trj_freq
The number of steps
- tau_t:
- type:
float
, optional, default:0.05
argument path:task_group_configs[lmp-md]/tau_t
The time scale of thermostat
- tau_p:
- type:
float
, optional, default:0.5
argument path:task_group_configs[lmp-md]/tau_p
The time scale of barostat
- pka_e:
- type:
NoneType
|float
, optional, default:None
argument path:task_group_configs[lmp-md]/pka_e
The energy of primary knock-on atom
- neidelay:
- type:
int
|NoneType
, optional, default:None
argument path:task_group_configs[lmp-md]/neidelay
The delay of updating the neighbor list
- no_pbc:
- type:
bool
, optional, default:False
argument path:task_group_configs[lmp-md]/no_pbc
Not using the periodic boundary condition
- use_clusters:
- type:
bool
, optional, default:False
argument path:task_group_configs[lmp-md]/use_clusters
Calculate atomic model deviation
- relative_f_epsilon:
- type:
NoneType
|float
, optional, default:None
argument path:task_group_configs[lmp-md]/relative_f_epsilon
Calculate relative force model deviation
- relative_v_epsilon:
- type:
NoneType
|float
, optional, default:None
argument path:task_group_configs[lmp-md]/relative_v_epsilon
Calculate relative virial model deviation
When type is set to
lmp-template
:- lmp_template_fname:
- type:
str
, aliases: lmp_template, lmpargument path:task_group_configs[lmp-template]/lmp_template_fname
The file name of lammps input template
- plm_template_fname:
- type:
str
|NoneType
, optional, default:None
, aliases: plm_template, plmargument path:task_group_configs[lmp-template]/plm_template_fname
The file name of plumed input template
- revisions:
- type:
dict
, optional, default:{}
argument path:task_group_configs[lmp-template]/revisions
- traj_freq:
- type:
int
, optional, default:10
, aliases: t_freq, trj_freq, trj_freqargument path:task_group_configs[lmp-template]/traj_freq
The frequency of dumping configurations and thermodynamic states
Step configs
- template_config:
- type:
dict
, optional, default:{'image': 'dptechnology/dpgen2:latest'}
argument path:template_config
The configs passed to the PythonOPTemplate.
- image:
- type:
str
, optional, default:dptechnology/dpgen2:latest
argument path:template_config/image
The image to run the step.
- timeout:
- type:
int
|NoneType
, optional, default:None
argument path:template_config/timeout
The time limit of the OP. Unit is second.
- retry_on_transient_error:
- type:
int
|NoneType
, optional, default:None
argument path:template_config/retry_on_transient_error
The number of retry times if a TransientError is raised.
- timeout_as_transient_error:
- type:
bool
, optional, default:False
argument path:template_config/timeout_as_transient_error
Treat the timeout as TransientError.
- envs:
- type:
NoneType
|dict
, optional, default:None
argument path:template_config/envs
The environmental variables.
- template_slice_config:
- type:
dict
, optionalargument path:template_slice_config
The configs passed to the Slices.
- group_size:
- type:
int
|NoneType
, optional, default:None
argument path:template_slice_config/group_size
The number of tasks running on a single node. It is efficient for a large number of short tasks.
- pool_size:
- type:
int
|NoneType
, optional, default:None
argument path:template_slice_config/pool_size
The number of tasks running at the same time on one node.
- continue_on_failed:
- type:
bool
, optional, default:False
argument path:continue_on_failed
If continue the the step is failed (FatalError, TransientError, A certain number of retrial is reached…).
- continue_on_num_success:
- type:
int
|NoneType
, optional, default:None
argument path:continue_on_num_success
Only in the sliced OP case. Continue the workflow if a certain number of the sliced jobs are successful.
- continue_on_success_ratio:
- type:
NoneType
|float
, optional, default:None
argument path:continue_on_success_ratio
Only in the sliced OP case. Continue the workflow if a certain ratio of the sliced jobs are successful.
- parallelism:
- type:
int
|NoneType
, optional, default:None
argument path:parallelism
The parallelism for the step