Trying to run aMD simulation using ase, keep getting this error-ValueError: shapes (0,) and (3,3) not aligned: 0 (dim 0) != 3 (dim 0)
<p>This is my python code. I must use embedded atom potential for my cluster. My structure that I imported is a bimetallic nanocluster of 1013 atoms. I need to run MD at fixed temperature of 3000 K. The simulation starts at 0 and jumps to 53573K then to 50656K before giving the error message. </p>

<pre><code>from ase.md.langevin import Langevin

from ase.io.trajectory import Trajectory

from ase import units

import numpy as np

from ase import Atoms

from ase.calculators.eam import EAM

from ase.io import write, read

# Kelvin (Set up the temperature)

T = 3000 

#Import the global minimum structure 

fName= 'globalminstr.xyz'

#Interatomic Potential

atoms = read(fName)
calc= EAM(potential='Zope-Ti-Al-2003.eam.alloy')
atoms.set_calculator(calc)

#Langevin dynamics

dyn = Langevin(atoms, 5 * units.fs, T * units.kB, 0.002)

def printenergy(a=atoms):  # store a reference to atoms in the definition.
"""Function to print the potential, kinetic and total energy."""
epot = a.get_potential_energy() / len(a)
ekin = a.get_kinetic_energy() / len(a)
print('Energy per atom: Epot = %.3feV  Ekin = %.3feV (T=%3.0fK)  '
'Etot = %.3feV' % (epot, ekin, ekin / (1.5 * units.kB), epot +   ekin))

dyn.attach(printenergy, interval=50)

# Saving the positions of all atoms after every 100th time step.
traj = Trajectory('moldyn.traj', 'w', atoms)
dyn.attach(traj.write, interval=50)

# Running dynamics
printenergy()
dyn.run(5000)
</code></pre>