sponge.optimizer.DynamicUpdater
- class sponge.optimizer.DynamicUpdater(system: Molecule, integrator: Integrator, thermostat: Controller = None, barostat: Controller = None, constraint: Controller = None, controller: Controller = None, time_step: float = 0.001, velocity: Tensor = None, weight_decay: float = 0.0, loss_scale: float = 1.0)[source]
Updater for molecular dynamics (MD) simulation.
This updater will be removed a future release. Please use
sponge.optimizer.UpdaterMDinstead.- Parameters
system (
sponge.system.Molecule) – Simulation system.integrator (sponge.control.Integrator) – MD integrator.
thermostat (
sponge.control.Controller, optional) – Thermostat for temperature coupling. Default:None.barostat (
sponge.control.Controller, optional) – Barostat for pressure coupling. Default:None.constraint (
sponge.control.Controller, optional) – Constraint for bond.controller (
sponge.control.Controller, optional) – Other controllers.time_step (float, optional) – Time step. Default:
1e-3.velocity (Tensor, optional) – Atomic velocity. The shape of tensor is \((B, A, D)\). Here \(B\) is the number of walkers in simulation, \(A\) is the number of atoms, and \(D\) is the spatial dimension of the simulation system, which is usually 3. Data type is float. Default:
None.weight_decay (float, optional) – An value for the weight decay. Default:
0.0.loss_scale (float, optional) – A value for the loss scale. Default:
1.0.
- Supported Platforms:
AscendGPU