Monte Carlo simulation of a system of polymer chain - python-3.x

Question

I want to perform Monte Carlo simulation to the particles which are interacting via Lennard-Jones potential + FENE potential. I'm getting negative values in the FENE potential which have the log value in it. The error is "RuntimeWarning: invalid value encountered in log return (-0.5 * K * R**2 * np.log(1-((np.sqrt(rij2) - r0) / R)**2))" The FENE potential is given by:
import numpy as np
def gen_chain(N, R0):
x = np.linspace(1, (N-1)*0.8*R0, num=N)
y = np.zeros(N)
z = np.zeros(N)
return np.column_stack((x, y, z))
def lj(rij2):
sig_by_r6 = np.power(sigma/rij2, 3)
sig_by_r12 = np.power(sig_by_r6, 2)
lje = 4.0 * epsilon * (sig_by_r12 - sig_by_r6)
return lje
def fene(rij2):
return (-0.5 * K * R**2 * np.log(1-((np.sqrt(rij2) - r0) / R)**2))
def total_energy(coord):
# Non-bonded
e_nb = 0
for i in range(N):
for j in range(i-1):
ri = coord[i]
rj = coord[j]
rij = ri - rj
rij2 = np.dot(rij, rij)
if (np.sqrt(rij2) < rcutoff):
e_nb += lj(rij2)
# Bonded
e_bond = 0
for i in range(1, N):
ri = coord[i]
rj = coord[i-1]
rij = ri - rj
rij2 = np.dot(rij, rij)
e_bond += fene(rij2)
return e_nb + e_bond
def move(coord):
trial = np.ndarray.copy(coord)
for i in range(N):
delta = (2.0 * np.random.rand(3) - 1) * max_delta
trial[i] += delta
return trial
def accept(delta_e):
beta = 1.0/T
if delta_e <= 0.0:
return True
random_number = np.random.rand(1)
p_acc = np.exp(-beta*delta_e)
if random_number < p_acc:
return True
return False
if __name__ == "__main__":
# FENE parameters
K = 40
R = 0.3
r0 = 0.7
# LJ parameters
sigma = r0/0.33
epsilon = 1.0
# MC parameters
N = 50 # number of particles
rcutoff = 2.5*sigma
max_delta = 0.01
n_steps = 10000000
T = 0.5
coord = gen_chain(N, R)
energy_current = total_energy(coord)
traj = open('traj.xyz', 'w')
for step in range(n_steps):
if step % 1000 == 0:
traj.write(str(N) + '\n\n')
for i in range(N):
traj.write("C %10.5f %10.5f %10.5f\n" % (coord[i][0], coord[i][1], coord[i][2]))
print(step, energy_current)
coord_trial = move(coord)
energy_trial = total_energy(coord_trial)
delta_e = energy_trial - energy_current
if accept(delta_e):
coord = coord_trial
energy_current = energy_trial
traj.close()

Answer 1

The problem is that calculating rij2 = np.dot(rij, rij) in total energy with the constant values you use is always a very small number. Looking at the expression inside the log used to calculate FENE, np.log(1-((np.sqrt(rij2) - r0) / R)**2), I first noticed that you're taking the square root of rij2 which is not consistent with the formula you provided.
Secondly, notice that ((rij2 - r0) / R)**2 is the same as ((r0 - rij2) / R)**2, since the sign gets lost when squaring. Because rij2 is very small (already in the first iteration -- I checked by printing the values), this will be more or less equal to ((r0 - 0.05)/R)**2 which will be a number bigger than 1. Once you subtract this value from 1 in the log expression, 1-((np.sqrt(rij2) - r0) / R)**2 will be equal to np.nan (standing for "Not A Number"). This will propagate through all the function calls (for example, calling energy_trial = total_energy(coord_trial) will effectively set energy_trial to np.nan), until an error will be raised by some function.
Maybe you could do something with np.isnan() call, documented here. Moreover, you should check how you iterate through the coord (there's some inconsistencies throughout the code) -- I suggest you check the code review community as well.