Author Topic: MTP——“No new candidates found in active learning MD”  (Read 36 times)

0 Members and 1 Guest are viewing this topic.

Offline fangbiaolee

  • New ATK user
  • *
  • Posts: 2
  • Country: cn
  • Reputation: 0
    • View Profile
Dear ATK-Staff/developer,

I used the AIMD  trajectory as the initial training set to generate the MTP potential, although I lowered the basis set of the MTP many times, the same problem still occurs--"  No new candidates found in active learning MD", is there any way to solve such a problem, or my initial training set has question?

part of the code:

trajectory=nlread('800K_0GPa_2ps.hdf5',MDTrajectory)[-1]
training_set = TrainingSet(trajectory,
                        sample_size=1000,
                        calculator=calculator)

fitting_parameters = MomentTensorPotentialFittingParameters(
    basis_size=200,
    inner_cutoff_radii=0.9 * Angstrom,
    tapering_cutoff_radii=1.1 * Angstrom,
    outer_cutoff_radii= 6.0 * Angstrom,
    constant_terms=constant_terms,
    mtp_filename='mtp_potential.mtp',
    forces_cap= 100.0 * eV / Angstrom,
    non_linear_coefficients_parameters=non_linear_coefficients_parameters,
)

 WARNING: The condition number of the optimized training matrix is            |
|          5.09e+13.This could lead to accuracy problems when calculating the  |
|          extrapolation grade.Consider reducing the number of MTP basis       |
|          functions or adding more diverse training configurations until the  |
|          condition number is lower.                                          |