How to change parameters for NEB algorithm?

[XiangruiLi-Ray]

Hi,

I am trying to run basin hopping for Lennard-Jones clusters 7 and generate some data. However, when it comes to the disconnectivity graph, two cases appear with different transition states explored. I think it might be the convergence problem related to the NEB algorithm and I am trying to change its parameters. Below is the code I use.

from pele.potentials import LJCut
from pele.transition_states import orthogopt
from pele.systems import BaseSystem
from pele.mindist import MinPermDistAtomicCluster
from pele.landscape import ConnectManager
from ase.io import read

natoms = 7

### Define system ###
class LJClusterSystem(BaseSystem):
    def __init__(self, natoms):
        super().__init__()
        self.natoms = natoms
    
    def get_potential(self):
        return LJCut()
    
    def get_mindist(self):
        permlist = [range(self.natoms)]
        return MinPermDistAtomicCluster(permlist=permlist)
    
    def get_orthogonalize_to_zero_eigenvectors(self):
        return orthogopt


### Run Basinhopping ###
system = LJClusterSystem(natoms)
database = system.create_database()
cluster = read(f'7.data', format='lammps-data')
x0 = cluster.get_positions()
bh = system.get_basinhopping(database=database, coords=x0.flatten())
bh.run(1000)

### connect minima ### 
num_minima = database.number_of_minima()
manager = ConnectManager(database, strategy="random")
for i in range(int((num_minima*(num_minima-1))/2)):
    try:
        min1, min2 = manager.get_connect_job()
        connect = system.get_double_ended_connect(min1, min2, database)
        connect.connect()
    except: 
        continue

I try to change the number of iterations based on the following line

system.params['double_ended_connect']['local_connect_params']['tsSearchParams']['nsteps'] = 200

But the output still shows that the NEB runs for 100 steps.

starting NEB run to try to connect minima 4 3 0.7186720661584932
    NEB: nimages   10
    NEB: nsteps    100
    NEB: verbosity 0
NEB finished after 100 steps, rms 1.759676e-02
from NEB search found 1 transition state candidates

I have no idea why it's not using the updated parameters. It is a bug or I am doing it in the wrong way.
Thanks for your help!