# We now create a polyisoprene molecule
polyisoprene = pubchem_atoms_search(smiles="CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C")
view(polyisoprene, viewer='x3d')
polyisoprene.calc = ani.calculator
polyisoprene.get_potential_energy()
# This initialises the velocities by drawing from the appropriate distribution at T=300K
MaxwellBoltzmannDistribution(polyisoprene, temperature_K=500)
# We now create a molecular dynamics object that can be used to run Langevin dynamics
# The parameters after the structure are the time step, the temperature, and the friction constant (in units of picoseconds)
dynamics = Langevin(polyisoprene, temperature_K=500, timestep=0.5*units.fs, friction=0.01)
# While the dynamics is running, we want to collect some data! This is achieved by creating a function to the dynamics object
# which gets called after some number of steps, and it can report to us what is happenning to the molecule, record its trajectory, etc.
distance = []
time = []
xyzfile = open('polyisoprene2.xyz', 'w') # the file we are going to record the structures to, the visualiser application "Ovito" can read such XYZ files.
def report():
print("Time: {:.3f} fs | Distance 8-13: {d} ".format(dynamics.get_time()/units.fs, d = np.linalg.norm((polyisoprene.get_positions()[8,:]-polyisoprene.get_positions()[13,:])) ))
ase.io.write(xyzfile, polyisoprene, format="extxyz")
def savearray():
distance.append(np.linalg.norm((polyisoprene.get_positions()[8,:]-polyisoprene.get_positions()[13,:])))
time.append(dynamics.get_time()/units.fs)
dynamics.attach(report, interval=10) # the interval argument specifies how many steps of dynamics are run between each call to record the trajectory
dynamics.attach(savearray, interval= 10)
dynamics.run(500)
xyzfile.close()
del dynamics
Time: 0.000 fs | Distance 8-13: 5.196522269749261
Time: 5.000 fs | Distance 8-13: 5.208572436540532
Time: 10.000 fs | Distance 8-13: 5.182110638327278
Time: 15.000 fs | Distance 8-13: 5.152230648850918
Time: 20.000 fs | Distance 8-13: 5.142277473188122
Time: 25.000 fs | Distance 8-13: 5.160556070627312
Time: 30.000 fs | Distance 8-13: 5.179824979248374
Time: 35.000 fs | Distance 8-13: 5.184080479495564
Time: 40.000 fs | Distance 8-13: 5.166169387060855
Time: 45.000 fs | Distance 8-13: 5.140155223156553
Time: 50.000 fs | Distance 8-13: 5.1247222810818664
Time: 55.000 fs | Distance 8-13: 5.128145447090247
Time: 60.000 fs | Distance 8-13: 5.148085178491973
Time: 65.000 fs | Distance 8-13: 5.173032183107754
Time: 70.000 fs | Distance 8-13: 5.202055496948788
Time: 75.000 fs | Distance 8-13: 5.218510716531023
Time: 80.000 fs | Distance 8-13: 5.22055741399518
Time: 85.000 fs | Distance 8-13: 5.210481972949266
Time: 90.000 fs | Distance 8-13: 5.201829996121779
Time: 95.000 fs | Distance 8-13: 5.183287427510141
Time: 100.000 fs | Distance 8-13: 5.156476975482962
Time: 105.000 fs | Distance 8-13: 5.143620153367691
Time: 110.000 fs | Distance 8-13: 5.145891203094377
Time: 115.000 fs | Distance 8-13: 5.14368589041669
Time: 120.000 fs | Distance 8-13: 5.106407646316708
Time: 125.000 fs | Distance 8-13: 5.068608319239909
Time: 130.000 fs | Distance 8-13: 5.055417210079217
Time: 135.000 fs | Distance 8-13: 5.056269364092288
Time: 140.000 fs | Distance 8-13: 5.031551677331985
Time: 145.000 fs | Distance 8-13: 4.955168593437535
Time: 150.000 fs | Distance 8-13: 4.872089664909616
Time: 155.000 fs | Distance 8-13: 4.799662622194311
Time: 160.000 fs | Distance 8-13: 4.7684221087757575
Time: 165.000 fs | Distance 8-13: 4.751354556514972
Time: 170.000 fs | Distance 8-13: 4.736419037588807
Time: 175.000 fs | Distance 8-13: 4.676543991125642
Time: 180.000 fs | Distance 8-13: 4.620264836463307
Time: 185.000 fs | Distance 8-13: 4.581060762121266
Time: 190.000 fs | Distance 8-13: 4.576835810605502
Time: 195.000 fs | Distance 8-13: 4.580611019292653
Time: 200.000 fs | Distance 8-13: 4.5840258183275635
Time: 205.000 fs | Distance 8-13: 4.590599779988594
Time: 210.000 fs | Distance 8-13: 4.59131386947564
Time: 215.000 fs | Distance 8-13: 4.595828522811028
Time: 220.000 fs | Distance 8-13: 4.589045461349111
Time: 225.000 fs | Distance 8-13: 4.605679329477501
Time: 230.000 fs | Distance 8-13: 4.636846982834716
Time: 235.000 fs | Distance 8-13: 4.6800603877749625
Time: 240.000 fs | Distance 8-13: 4.699004180876758
Time: 245.000 fs | Distance 8-13: 4.683197974958775
Time: 250.000 fs | Distance 8-13: 4.655732787533922
import matplotlib.pyplot as plt
import statsmodels.tsa.stattools as sm
import statsmodels.graphics.tsaplots as smg
plt.plot(time, distance)
plt.ylabel('Distance Between 8-13 Atoms')
plt.xlabel('Time')
plt.figure()
smg.plot_acf(np.array(distance)) # Calculates and plots ACF
plt.xlabel("Tau")
plt.ylabel("ACF")
# we will need the ability to run molecular dynamics with constraints: the positions of two atoms at the ends of the molecule should be fixed
# the following module enables this
from ase.constraints import FixAtoms
# suppose we have identified that the atoms with indices 27 and 29 are the ones we are going to held fixed, the following
# command achieves this:
polyisoprene.set_constraint(FixAtoms(indices=[27,29]) )
# We now create a molecular dynamics object that can be used to run Langevin dynamics
# the parameters after the structure are the time step, the temperature, and the friction constant (in units of picoseconds)
dynamics2 = Langevin(polyisoprene, temperature_K=500, timestep=0.5*units.fs, friction=0.01)
# While the dynamics is running, we want to collect some data! This is achieved by creating a function to the dynamics object
# which gets called after some number of steps, and it can report to us what is happenning to the molecule, record its trajectory, etc.
distance = []
time = []
xyzfile = open('polyisoprenefixed.xyz', 'w') # the file we are going to record the structures to, the visualiser application "Ovito" can read such XYZ files.
def report():
print("Fixed Positions 27: {twoseven} | Fixed Positions 29: {twonine}".format(twoseven = polyisoprene.get_positions()[27,:], twonine = polyisoprene.get_positions()[29,:]))
ase.io.write(xyzfile, polyisoprene, format="extxyz")
def savearray():
distance.append(np.linalg.norm((polyisoprene.get_positions()[8,:]-polyisoprene.get_positions()[13,:])))
time.append(dynamics2.get_time()/units.fs)
dynamics2.attach(report, interval=10) # the interval argument specifies how many steps of dynamics are run between each call to record the trajectory
dynamics2.attach(savearray, interval= 10)
dynamics2.run(500)
xyzfile.close()
del dynamics2
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
Fixed Positions 27: [2.46562248 3.54134579 3.30775574] | Fixed Positions 29: [ 2.73243619 1.32733423 -1.83320288]
# We now create a molecular dynamics object that can be used to run Langevin dynamics
# the parameters after the structure are the time step, the temperature, and the friction constant (in units of picoseconds)
dynamics3 = Langevin(polyisoprene, temperature_K=300, timestep=0.5*units.fs, friction=0.01)
# While the dynamics is running, we want to collect some data! This is achieved by creating a function to the dynamics object
# which gets called after some number of steps, and it can report to us what is happenning to the molecule, record its trajectory, etc.
distance = []
time = []
xyzfile = open('polyisoprenestretch.xyz', 'w') # the file we are going to record the structures to, the visualiser application "Ovito" can read such XYZ files.
def report():
print("Distance: ", np.linalg.norm((polyisoprene.get_positions()[27,:]-polyisoprene.get_positions()[29,:])))
ase.io.write(xyzfile, polyisoprene, format="extxyz")
def savearray():
distance.append(np.linalg.norm((polyisoprene.get_positions()[27,:]-polyisoprene.get_positions()[29,:])))
time.append(dynamics3.get_time()/units.fs)
def stretch():
distance = np.linalg.norm((polyisoprene.get_positions()[27,:]-polyisoprene.get_positions()[29,:]))
newdis = 1.02*distance # Stretches by 2%
polyisoprene.set_distance(27, 29, newdis, fix = 0) #
dynamics3.attach(report, interval= 10) # the interval argument specifies how many steps of dynamics are run between each call to record the trajectory
dynamics3.attach(stretch, interval = 10)
dynamics3.run(100)
xyzfile.close()
del dynamics3
Distance: 8.663349555042922
Distance: 8.83661654614378
Distance: 9.013348877066656
Distance: 9.19361585460799
Distance: 9.377488171700149
Distance: 9.565037935134152
Distance: 9.756338693836836
Distance: 9.951465467713572
Distance: 10.150494777067843
Distance: 10.353504672609201
Distance: 10.560574766061384
# Just Library Imports:
# import basic atomistic simulation modules
import numpy as np
import ase
from ase import Atoms
from ase.build import bulk
from ase.data.pubchem import pubchem_atoms_search
from ase.visualize import view
# import an energy model
import sys
sys.path.insert(0, "ANI")
import ani
# now import the modules we need to run molecular dynamics and fix atoms
from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
from ase.md.verlet import VelocityVerlet
from ase import units
from ase.md.langevin import Langevin
from ase.io.trajectory import Trajectory
from ase.constraints import FixAtoms
# Plotting and ACF
import matplotlib.pyplot as plt
import statsmodels.tsa.stattools as sm
import statsmodels.graphics.tsaplots as smg
# This is for supplement created files
# This opens a handle to your file, in 'r' read mode
file_handle = open('/work/lmp170.forces', 'r')
# Read in all the lines of your file into a list of lines
lines_list = file_handle.readlines()
#print(lines_list)
fhead = [] # Initializes vector we save force measurements to
ftail = []
forcebetween = []
for i in range(1, len(lines_list)):
f1, f2, f3, f4, f5, f6, f7, f8 = (float(val) for val in lines_list[i].split())
fhead.append(f1)
ftail.append(f4)
forcebetween.append(f1-f4)
forcebetweennp = np.array(forcebetween)
# Graph
plt.figure()
plt.plot(forcebetween) # Just the mess of forces
plt.title("Force Over Iterations")
plt.ylabel("Force")
# ACF
x = np.arange(37)
plt.figure()
acf_f = sm.acf(forcebetween) # Points of ACF
smg.plot_acf(forcebetweennp) # Plot of ACF w/ line things
plt.plot(acf_f, 'ro') # Just points of ACF
tauexp = 11 # Best fit envelope variable
envelope = np.exp(-x/tauexp) # Eq for best fit envelope
plt.plot(x,envelope,'b') # Plot best fit envelope
plt.title("ACF Restoring Force")
plt.ylabel("Correlation")
plt.xlabel("Tau")
print("Tauexp: ", tauexp)
print("Tauint: ", 1/2+sum(acf_f))
Tauexp: 11
Tauint: 1.1498785088020034
# This is for supplement created files
count = 0
tauint = []
errorbars = []
avgforce = np.zeros(7)
# This opens a handle to your file, in 'r' read mode
logs = ["150", "170", "190", "210", "230", "250", "270"]
samplingrates = [45, 45, 25, 30, 25, 50, 50]
for j in logs:
file_handle = open('/work/lmp'+j+'.forces', 'r')
# Read in all the lines of your file into a list of lines
lines_list = file_handle.readlines()
print(lines_list)
print(j)
# Extract dimensions from line. Put forces in intialized f array.
fhead = [] # Initializes vector we save force measurement to
ftail = []
forcebetween = []
for i in range(1, len(lines_list)):
f1, f2, f3, f4, f5, f6, f7, f8 = (float(val) for val in lines_list[i].split())
fhead.append(f1)
ftail.append(f4)
forcebetween.append(f1-f4)
avgforce[count] = sum(forcebetween)/len(forcebetween)
acf_int = sm.acf(forcebetween)
tauint.append((1/2+sum(acf_int))*samplingrates[count])
errorbars.append(np.std(forcebetween)/(np.sqrt(len(forcebetween)/(2*tauint[count]))))
count = count + 1
plt.figure()
stretch = [150, 170, 190, 210, 230, 250, 270]
plt.plot(stretch, avgforce, 'o')
plt.plot(stretch, avgforce, 'r')
plt.errorbar(stretch, avgforce, yerr = errorbars, ecolor='b')
plt.xlabel("Stretch")
plt.ylabel("Average Restoring Force")
['# Fix print output for fix log_frcs\n', '1.5784574862382 0.556170612806707 0.843693720681514 -1.61388464135018 -1.30124446477124 -0.00433597953525091 299.991345 449.991345\n', '1.66910399722889 1.23350583804749 -0.750099557302288 -0.507089133087042 0.304789879216948 -1.27472718397188 299.991345 449.991345\n', '0.62765302070886 1.58509573653428 -0.686138689759811 -0.0418269183191904 -1.93020077965204 1.17247917664595 299.991345 449.991345\n', '-0.496143644197918 -0.973916630259729 0.976239677877573 1.95749046461092 2.98031364938557 0.887971925790539 299.991345 449.991345\n', '-1.02810854811739 -0.481670072890146 -0.956726110665874 -0.9242022374901 0.318300802858993 -0.84451523834627 299.991345 449.991345\n', '-1.06569121157763 0.432235335694485 -1.44550001169972 1.18492522466427 1.1916978546259 -0.0045122622213695 299.991345 449.991345\n', '-2.18947105883773 1.4264031478771 -1.18245285258804 0.200710428154056 -0.702961258373376 2.26872668533276 299.991345 449.991345\n', 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449.991345\n', '1.61846062200955 -0.482487735049159 0.25966211487286 2.18715249858495 -2.76461727172695 -0.681312180957413 299.991345 449.991345\n', '0.82330146144084 1.07401317114211 -0.0311646204011492 1.20348548888923 -0.0492446172954124 0.080433771379582 299.991345 449.991345\n', '-1.30065151024522 2.09355688996185 0.178939606795658 1.47584312483706 -1.88634127475563 0.25348089781461 299.991345 449.991345\n', '-0.252037121626719 0.163860322541817 -0.193275712552551 -0.0445833952266757 -0.340514067860633 -1.56156940789734 299.991345 449.991345\n', '0.789355912456725 0.652482370885875 0.0253831295561885 0.541664728594689 -0.555879271671694 0.0891702688002944 299.991345 449.991345\n', '-1.96119924870208 2.12437004069633 -0.0901018701162146 -1.47860176855487 0.412029032217535 -0.860133751401031 299.991345 449.991345\n', '0.970627641888892 -0.16945834467575 -0.752554605977041 0.712448085661923 -1.37320477120119 -1.72759310097246 299.991345 449.991345\n', '1.50487548752412 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0.303901645387158 0.558732977699211 1.53108595552304 299.991345 449.991345\n', '0.210499869525968 1.36994904247804 -1.95679675254522 1.45807323670687 0.662125454601169 1.87451471734933 299.991345 449.991345\n', '1.41753708557576 -1.65035118633014 -0.355871546323685 0.928905055372204 -0.167224836037992 0.98075685134945 299.991345 449.991345\n', '1.09540762043233 0.276392755144787 -0.107620508138322 1.63730201481052 0.157590418543648 0.529336975293595 299.991345 449.991345\n', '0.67001741732385 -0.403175815197751 -0.296895689178469 1.06441518505119 -1.51991146724471 -0.925922392755638 299.991345 449.991345\n', '1.1268334240508 0.170040485040459 -0.914454924313269 -0.212140720298099 1.2467492227572 -0.271874548581116 299.991345 449.991345\n', '-1.2440970276015 0.515973953547753 1.30253872480055 -1.02710693327312 -0.205362012310312 0.175761520932108 299.991345 449.991345\n', '1.28218950358522 -1.33540555527392 0.780439537127092 -1.26135134617903 1.13217585848163 -0.00862755970214237 299.991345 449.991345\n', '-1.0695364198713 0.346563964585656 0.266540471899026 -0.4254073517438 -0.189499734056569 -0.478569709608306 299.991345 449.991345\n', '-0.453914950654467 1.09650635809358 -1.40305370190539 0.922621968981226 0.254546350470774 0.818071543657934 299.991345 449.991345\n', '0.647858958948001 -2.18535366910941 1.44925791724157 -2.21637886006879 -0.8575862272961 -3.00503500870441 299.991345 449.991345\n', '-0.092255148569474 -0.904845046143747 1.34488586274341 -0.191500828572014 -1.50562220087162 -1.27351840447756 299.991345 449.991345\n', '-0.672731959043356 -1.97765863411447 0.902969737763067 -0.409777336496615 -0.742420992414657 -1.93609593857589 299.991345 449.991345\n', '-1.98044574329784 1.45060594163337 -0.238287010157697 0.0574190074150925 -1.94226679349662 -0.874254103010018 299.991345 449.991345\n', '-1.36382920014189 0.96564925623367 0.606151595938251 -2.76073845236625 0.736231949966372 -0.262603867251415 299.991345 449.991345\n', '0.707473840033407 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150
['# Fix print output for fix log_frcs\n', '-2.62840474750551 0.168233333353924 -2.1588417817414 0.298435248173782 -1.80866576874106 -0.391043095661626 289.991345 459.991345\n', '-0.0920628571334701 -0.53623098945288 0.0615617692260064 0.785249111771258 1.6951097421342 -0.840575364084174 289.991345 459.991345\n', '-0.39567855137362 -0.92880279206584 -2.02011128525205 1.48381545790537 1.1766866603995 -0.316114670490203 289.991345 459.991345\n', '0.836062627477867 1.81762881912987 3.59486667603335 -0.978899591947716 1.8438437448836 2.63341333211895 289.991345 459.991345\n', '2.74801800987317 1.05601044121515 -0.225152439470062 -1.37639428022993 -0.688253706772988 1.66013467988606 289.991345 459.991345\n', '-1.32615181313186 0.431133722967358 1.34511402581709 0.131383122876589 -0.757529163292688 -0.24842629645939 289.991345 459.991345\n', '-1.94365705837097 -1.51216818586389 -1.49861521876115 -1.12521183854964 -1.03892567866676 0.634024204337946 289.991345 459.991345\n', '-1.55523784652991 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459.991345\n', '0.632443561704376 1.75848555365108 0.418394879636329 -1.1959818993887 -0.53248291127382 -0.389481516955434 289.991345 459.991345\n', '-2.73280275757905 -2.61819593370198 0.204665178739853 0.217613379750198 -1.37797880187215 -1.48017001059837 289.991345 459.991345\n', '-0.16454204127185 0.597476686097718 -0.320463247546947 0.865169635007719 -0.710832779169775 -1.17617680457903 289.991345 459.991345\n', '-0.866703082472457 -0.398270953901666 0.32443628331401 0.47118274257557 1.82593597657314 -0.0538779987205155 289.991345 459.991345\n', '0.565400979873764 0.840632365328208 0.0399889946393677 -0.629202025059937 -1.33475355527445 -0.097442201270846 289.991345 459.991345\n', '3.44542324621112 0.743925217688661 -0.146628759447179 -0.529474703823826 -0.0902134864261678 0.796794591331609 289.991345 459.991345\n', '-1.63550430413715 2.21743043356421 -0.548470274920048 0.0580492467958532 -1.07926816106949 1.55790168023114 289.991345 459.991345\n', '0.810872255727512 -2.83146591962811 -0.334690785379739 -0.652268464786616 0.66980947383392 -0.18359185993521 289.991345 459.991345\n', '-3.98225267696888 -0.793570141322997 0.0161715399332306 0.0327572205303256 0.208783791747266 -1.44755139399525 289.991345 459.991345\n', '1.65599725988704 0.790636509379592 0.675363027789049 0.644720438295331 2.0666920047183 -1.40496546948716 289.991345 459.991345\n', '1.62553353696381 -0.799256883413706 0.102171671292439 -0.557593930709436 -2.56177945934058 -0.324929225895803 289.991345 459.991345\n', '2.00064533847234 3.00183905045409 0.183938156741781 -0.212605302605378 -0.0700698328477442 2.94953860477345 289.991345 459.991345\n', '0.00947971150090778 -1.51498914358221 -0.219932104085693 -0.890149724815444 -0.797889249641463 -0.0197913155492699 289.991345 459.991345\n', '-2.99670584303433 -0.357615485062059 0.37816905697021 0.722551883995773 1.19884834719796 0.00485183943015359 289.991345 459.991345\n', '-2.1329663103652 -0.853387458418737 0.943565474302554 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289.991345 459.991345\n', '1.08336238266237 0.676762087203326 0.594710700492642 -0.451817558472909 -1.94866633962892 0.146652693376865 289.991345 459.991345\n', '-0.347522176690383 -0.096514066827762 0.764319069234266 -2.1921223381782 -0.51732651500707 1.23011494374615 289.991345 459.991345\n', '-0.680865906526276 0.903219410313475 -0.334556038527122 0.46056106703553 -1.57945510508419 -0.489936391524355 289.991345 459.991345\n', '0.923791086128602 1.00678298786407 -0.314384170473708 -0.512984795065949 2.75451455208735 -0.799618414548561 289.991345 459.991345\n', '0.0520903327601958 0.638162738756682 -1.74057168871786 -1.89291456687924 1.76864150377364 0.228401534508445 289.991345 459.991345\n', '-1.36440063630201 0.840809526802867 1.93874635180142 0.840076178512946 -1.80203628930077 0.873832699832021 289.991345 459.991345\n', '-0.25940637609552 0.351807621014116 -0.719690107983689 0.281451059746415 -1.96253087058743 -0.0346610922536543 289.991345 459.991345\n', '0.359594542283262 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'0.764782629049169 -0.496390318917181 0.0771398284934557 0.492292034653449 1.15105679231249 -0.919433267277305 289.991345 459.991345\n', '-0.31642441933383 0.184919565424174 -0.0715284587265292 -0.668220339111288 0.22272696375665 -0.400990075614446 289.991345 459.991345\n', '-1.70071566103182 -0.679693625953665 0.89237555700987 -1.40755001476023 -0.532075068479039 1.27951223898362 289.991345 459.991345\n', '-0.658766681735451 0.0197639663981376 -0.257491268645698 -2.2778227062747 0.538083958352163 1.03063397354677 289.991345 459.991345\n', '-0.0836829543212141 0.199518067040791 -0.875478911908705 2.93088468381681 0.262750540709175 -0.802466913923632 289.991345 459.991345\n', '1.34374084593427 -0.879657575725044 -1.33236237034657 2.1302820052459 0.828187682517338 0.689341118497932 289.991345 459.991345\n', '0.0953891919510291 0.343375788881812 -0.636805745842685 1.20342896569569 -0.17852102752497 -0.993757797977464 289.991345 459.991345\n', '-0.621032152501015 -1.31311640276567 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170
['# Fix print output for fix log_frcs\n', '-0.291183553435478 0.745853216788742 -1.57417265383796 -0.96299792533889 0.668750419580049 -1.44394561487827 279.991345 469.991345\n', '-0.718558028627567 -0.273513136945856 1.21015395758066 -0.387464653072292 0.280512061209074 1.09467840951379 279.991345 469.991345\n', '-0.859823009431761 0.747491709629128 -0.23648509560017 2.51127293285987 -0.576541116093858 -1.78813064001527 279.991345 469.991345\n', '0.160358295751001 -1.10006362323354 1.55254253925885 -0.567325901160664 -0.794902648351173 1.51389240318858 279.991345 469.991345\n', '-2.18884213553978 -0.0257242813249279 0.446930938102012 -0.737755726599718 0.0688343497430053 -0.854696504151316 279.991345 469.991345\n', '1.56301523094733 -1.79657301718742 2.19367535118064 -1.94763947659404 0.75427429636182 0.679702751409774 279.991345 469.991345\n', '2.57797235748406 -0.118330619010392 -1.52860899932058 -0.173608261791225 -1.10308356056952 -0.429599622136982 279.991345 469.991345\n', '1.08389716586909 -0.538939876498437 1.25278993318346 -1.12509381884267 0.860810200579113 1.45736617749514 279.991345 469.991345\n', '-0.436777164121952 0.750909498258251 -0.621893556382188 1.63919528656468 0.618789212284927 -2.09402194664808 279.991345 469.991345\n', '-0.353981848574143 -0.334571041683981 0.606317976917693 -0.521302755718103 -0.558739753582469 0.0684998673171444 279.991345 469.991345\n', '0.534500541306695 0.892612464525179 0.242926729770191 -1.01007609797237 -0.427474583143221 -1.55848779517144 279.991345 469.991345\n', '0.118088476325451 -0.444348015649759 -0.0489469072655885 -1.82088300501012 0.0395518394570547 0.581282583530453 279.991345 469.991345\n', '-0.271899811187927 0.942213690412535 -1.56425211584827 -0.211339539971457 0.156025164185605 -1.51572007059785 279.991345 469.991345\n', '0.546050120425418 -0.598449805120467 -0.371112423624607 1.06393837640712 0.538973261298468 0.311876554636695 279.991345 469.991345\n', '-0.51848922761967 0.988489789612912 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469.991345\n', '0.109528764680762 0.320993788695537 0.830513113397045 -1.31286555757972 1.94908296487138 -0.23970171600538 279.991345 469.991345\n', '-0.636361275725468 -2.49373183138922 -0.555850735704364 -0.629964511162269 0.119115081980869 0.997346370167434 279.991345 469.991345\n', '0.408673190170615 0.697143143866911 0.094019722991082 -0.849057468443717 -1.12104429526972 0.121107498328126 279.991345 469.991345\n', '2.67742744885429 0.40113445251325 0.141012140432085 0.0026487203239823 0.201704159432672 0.0131274101023371 279.991345 469.991345\n', '2.45531442809743 1.67229272755659 0.0727626513204141 -2.33727249613847 1.72320491785041 -0.623403392804744 279.991345 469.991345\n', '1.06617707226947 -0.788420013509755 -1.0153813342152 0.156425783278357 -1.42447245604842 0.63670578486852 279.991345 469.991345\n', '-1.21202903765673 0.588029388930483 0.985952027563554 -1.38415654468864 1.02572619489104 0.0393245754508116 279.991345 469.991345\n', '-1.00511348444196 -1.92014246860528 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469.991345\n', '1.74091817013385 -1.68879058820696 -2.30463948852092 0.28113133540692 -0.0897165491257742 0.636028544964123 279.991345 469.991345\n', '1.54317489676015 1.15028940981122 1.90158721939771 0.342086654617711 0.647624420620986 -0.464449783782259 279.991345 469.991345\n']
190
['# Fix print output for fix log_frcs\n', '0.401990100654571 -0.49920498942433 1.32211172555463 0.685538217891271 -1.81633575081026 0.814788966552699 269.991345 479.991345\n', '1.04695355653771 -0.56872431356831 -1.22488745952733 1.03673029174594 -0.0484028383048986 -0.116897011779897 269.991345 479.991345\n', '-0.638181875702862 0.209574585867565 0.0778819326527315 -2.23347048137263 1.11707084148646 -1.88641603909944 269.991345 479.991345\n', '-0.617699789245622 -0.229467513749211 0.248337625028783 -0.852429121015916 1.0823031969575 0.72670954983139 269.991345 479.991345\n', '1.62538945951323 0.156196709466042 0.798748327696801 -0.211972287695933 -0.312287836105118 -0.741925530311198 269.991345 479.991345\n', '1.18856881754354 0.439566328440708 -0.771172593174392 -1.26231124323574 -1.89006807953777 1.87868964094622 269.991345 479.991345\n', '2.12567047761741 0.382152549463051 1.16471956476382 2.23749960226642 -0.319090037273315 1.97532022798477 269.991345 479.991345\n', '1.74242783608636 -1.67781870422546 -1.23173523201245 -0.462992987329281 0.506079514587156 -0.871159304640158 269.991345 479.991345\n', '-1.94497420833741 -0.663880893137122 0.259260871818116 1.13600199821633 -0.712164031188634 1.60262286099213 269.991345 479.991345\n', '0.773071448470151 0.120508302862636 1.60218449017104 1.60287494152083 0.783843728227886 1.60000060525033 269.991345 479.991345\n', '-1.31475036125944 0.781046353873887 -1.86868367529366 -3.03810210907469 -0.197018435362006 -0.702198718442039 269.991345 479.991345\n', '2.15625510040826 0.864495188661683 1.53932582654972 1.1388384052468 -3.4179532312127 1.2800047684633 269.991345 479.991345\n', '0.31460872839304 0.103215055859644 -0.314206435698393 0.446496221802542 1.73375207668837 0.119330935421949 269.991345 479.991345\n', '1.42746557667458 -0.88409603784307 -1.75828540724945 -1.32695157161515 -0.646560345596217 -0.122235428426376 269.991345 479.991345\n', '1.49609545194296 -0.288064537495215 1.72022129197978 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'0.240380815005679 0.993628444705723 -0.384328931245992 -3.49146797628429 0.959708572702991 -0.41351602076469 269.991345 479.991345\n', '0.64002129510281 0.760259057258921 -0.625787043927763 1.02699280251523 -0.210628851762618 -1.03604316401051 269.991345 479.991345\n', '0.908417884811726 -0.436768066437722 0.441535048789 -0.244083852734795 0.0657629510001914 -0.155446742967518 269.991345 479.991345\n', '0.662738412465504 -0.183575117108249 -0.280302052144517 -2.29014675225833 -0.512843736807836 0.963954906094228 269.991345 479.991345\n', '-1.21959042105485 -0.418502020100559 1.02071623640717 -1.09814162510952 0.683202338026453 -0.486390804521777 269.991345 479.991345\n', '0.452498239691168 0.559128186477483 0.108962440085997 -3.99604431780395 0.772499396624106 -1.05727112239269 269.991345 479.991345\n', '3.33343147412392 -0.585453691179115 -0.753167399423531 0.0214050656813587 0.823433496424208 0.454004023322647 269.991345 479.991345\n', '0.627218096997961 -0.876517431760222 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479.991345\n', '-2.63092068139638 0.496783715371924 -0.0924173656332298 -3.02821631663654 1.71386360281186 -2.87310593126811 269.991345 479.991345\n', '0.719598867759533 -0.0385493240221369 -0.578854799866749 1.67689025906519 0.0252843968080311 2.0533882353899 269.991345 479.991345\n', '1.74186143827173 0.878792043824153 0.0977080711482721 -1.54947987728444 -0.759653682449426 -0.923204736561792 269.991345 479.991345\n', '3.0208814932225 -0.664975978968436 0.0267460143871608 0.111290391628047 1.26554457815506 -1.44376065248954 269.991345 479.991345\n', '-0.168220764405909 0.21762729047582 -0.14145953783439 2.9573910102443 -1.5330397928868 1.7421110124174 269.991345 479.991345\n', '-1.77266308435625 0.669698652878328 -0.233597779936758 -3.07421316813178 -0.570387413883421 -1.3687254738924 269.991345 479.991345\n', '1.46246351544844 -1.2736880326661 -0.352370877892583 0.849752896505429 -0.707809539367393 1.55178502186304 269.991345 479.991345\n', '-0.170221355967483 1.74422996218048 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-2.32001419637926 269.991345 479.991345\n', '-0.069785157788765 1.49342398730218 0.676511469975825 -2.36834762888775 0.450020769968487 0.17941257575002 269.991345 479.991345\n', '-1.39161393421124 -0.160523168689957 -0.31937758867662 0.305868689633696 1.10117391222637 1.43864283313263 269.991345 479.991345\n', '-0.809699220855213 -0.198083925577122 0.851315621078907 1.12905757019023 -1.83587541016697 -0.464803406861695 269.991345 479.991345\n', '1.39514088214697 0.462694512138736 -0.398342791236343 -2.09177903881362 1.40682038356367 1.86514850957588 269.991345 479.991345\n', '-0.476846679647456 0.565323465916801 -0.488463611390484 1.46110217737931 -0.249903521933754 0.0135670901598663 269.991345 479.991345\n', '1.88169540148425 -0.557850907263128 -0.90149536296293 0.0202421843114962 0.0583006982905013 -0.266564967352075 269.991345 479.991345\n', '2.96181311256157 -1.66761053569903 -0.123318686386433 7.50411312275493e-05 2.2220617363953 2.25571637773032 269.991345 479.991345\n', '1.14739417010849 0.0951233688951212 0.517380183373165 -1.70237692890541 -0.689615475929112 -0.568010538066717 269.991345 479.991345\n', '-1.27646077140675 0.796335170405306 0.178555864072656 0.389086371895006 -1.45728676932808 -1.04978609107906 269.991345 479.991345\n', '0.312651137731041 -0.0958587750447566 -1.57642341385107 0.743242360833627 0.17614556258027 -0.336658053085743 269.991345 479.991345\n', '0.665498160322536 0.479940428945391 0.232567994872399 -0.322841397811763 -1.2547068205443 -0.849898795567836 269.991345 479.991345\n', '-0.711010498464513 -1.75933853183107 0.955034723104704 -0.263400653974586 2.43417389060488 2.59432882153699 269.991345 479.991345\n', '1.77772307701865 1.38503394169365 -0.630198975348711 -0.0751457669926359 0.557451676910079 0.437154158418524 269.991345 479.991345\n', '-1.68289964236675 0.472856520155023 0.271097752131034 1.58884240611722 -1.86401118720617 -1.00540273835665 269.991345 479.991345\n', '-0.342320314228128 -0.125286175189291 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210
['# Fix print output for fix log_frcs\n', '1.20608780803192 -0.28267016542504 0.402054533806812 -1.17477267909954 0.55423219814944 1.04787109620416 259.991345 489.991345\n', '2.12855525123368 0.00309765459745022 -0.910155714866049 0.00473415895748935 -0.797214010755057 0.461572446790777 259.991345 489.991345\n', '0.473363927926102 -0.624556268338581 -0.297793611243239 0.94458053336955 -0.109762432902122 1.07383956741699 259.991345 489.991345\n', '2.21586248064985 1.32074841752813 0.397780115907887 -2.46020013190235 -0.137714801017265 -0.578434036377245 259.991345 489.991345\n', '0.572367577684532 0.29025269195202 -1.35250522679043 -2.1444327724552 -0.464504097038769 0.247097641257468 259.991345 489.991345\n', '2.19894953271348 -0.0626813612593023 -0.412279225435035 -0.215781066812761 0.897143185949835 -0.314960348159149 259.991345 489.991345\n', '0.371403996864226 0.596669077678126 0.854208767233866 -1.34582226746579 0.907927785226185 0.311604886889125 259.991345 489.991345\n', '1.12404384507005 -0.811456003924869 -0.400720175599139 -1.2914099052246 -0.890668640455145 -0.280950576985264 259.991345 489.991345\n', '1.13176041385508 -0.477280888886224 0.541976007296095 -1.07007269090519 -0.913215703090924 0.396309370833791 259.991345 489.991345\n', '2.36109646998614 -0.0212403934062008 -0.412318936818924 -0.0336444405040921 -0.319118998415396 0.577529177396539 259.991345 489.991345\n', '0.796999794152758 0.0505639530139351 -0.270458999936777 -2.27824207206245 -0.844932132730382 -0.210002911632443 259.991345 489.991345\n', '-1.72641438692576 0.631984555956667 -0.0780752125678359 -0.969323028181335 0.538937112058021 -1.2693329488615 259.991345 489.991345\n', '0.381346436071992 0.308818651007113 -0.0810652521963849 -0.625534280105524 1.01718307348714 -0.453740780457165 259.991345 489.991345\n', '1.67514916826816 -0.237100358738019 -0.338952388299474 -2.60081722509253 -0.371113133085784 0.616657469984047 259.991345 489.991345\n', '2.34476621357479 -0.195796063426153 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'2.33772746046979 -0.915731128795786 -0.659974337746009 -1.73457691902986 -1.78102223558017 -0.351611521417943 259.991345 489.991345\n', '0.45790562377703 1.92435220856637 1.03308624560557 -0.814332165627923 -0.455379764890718 0.0679914895323013 259.991345 489.991345\n', '1.94169103352798 -0.0741361963657031 -0.372194871627272 -1.62456720216943 0.830022407075595 -0.997231065197935 259.991345 489.991345\n', '2.50244557656938 -0.273459369894496 -0.06482179545177 -1.7294958716462 -0.107345783208472 -0.405631907869316 259.991345 489.991345\n', '2.01136395319666 1.37643389808994 1.06695913750758 -0.691342970221993 -0.530628070507014 0.496122453413152 259.991345 489.991345\n', '2.41723974170243 1.37421814787547 -0.0831943101608961 0.940983676961753 0.374230580832081 0.862567535773126 259.991345 489.991345\n', '2.93041634833656 0.0173332367146743 -0.055895302395994 -0.794731243954026 -1.59321690470882 0.424165539947429 259.991345 489.991345\n', '1.72749192961892 1.030590723881 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489.991345\n', '0.595316081885299 1.26171164468073 0.00144438894080093 -1.20543160074313 -0.374309177043542 -0.412341711911357 259.991345 489.991345\n', '1.29468064790504 -0.519426089376315 1.70535419801066 -1.55473580857087 -0.658703070548009 -0.248810185182939 259.991345 489.991345\n', '1.80049376490415 -0.0521059695748433 -0.681404298204267 -1.65875601775194 0.367546054493262 1.60435611694871 259.991345 489.991345\n', '2.0672448290071 0.292508093201963 -0.510413785790625 -2.2708709060198 0.935902727869194 1.01800261629386 259.991345 489.991345\n', '0.520286986368558 -0.335409280151978 1.47244024417777 -4.27362993804202 -0.234369608148382 -1.14755935959849 259.991345 489.991345\n', '2.1397376518948 0.848885116371909 -1.27717965713027 -1.11929552979906 -0.683871453022137 -1.46299384961507 259.991345 489.991345\n', '1.95624627233788 0.058852505975611 0.130875753825106 -1.65594991291097 0.929817615160513 0.311997627925872 259.991345 489.991345\n', '0.723212057844782 0.237601151973263 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230
['# Fix print output for fix log_frcs\n', '3.01445777202674 0.0529576587246005 -0.402637160274785 -3.54620405397785 -0.24131639144901 0.276421640546703 249.991345 499.991345\n', '0.443494020450484 -1.04086826076995 -1.72379826349422 -2.45918264149228 0.766892681214473 -0.105730326272913 249.991345 499.991345\n', '2.72773762974177 0.906292256380902 0.880208010273277 -1.3011724889015 0.921728172438409 1.25762470214387 249.991345 499.991345\n', '2.85446147079138 -1.47377333990092 -0.97414169626156 -2.3418589726566 0.230113965746939 0.112583495309309 249.991345 499.991345\n', '3.44283368116854 -1.14731030533678 -1.02546409947721 -1.99972250476351 0.846784233194951 2.09048381787902 249.991345 499.991345\n', '0.459029816618079 0.778479888507014 0.414933725948822 -2.70533126823969 0.186014514709505 0.700356792583511 249.991345 499.991345\n', '2.89609557860398 -1.39430178386245 0.0308429083488416 -2.66539400091094 0.298523537437611 1.1280988886537 249.991345 499.991345\n', '0.905918233949161 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250
['# Fix print output for fix log_frcs\n', '3.24742747280777 0.632047268577436 -0.276477436732496 -3.45296130826389 1.07156406108906 1.80112973914503 239.991345 509.991345\n', '5.26385596796516 0.43918395383739 -1.46115471510249 -2.90732881993851 0.599843759264195 2.04534601629067 239.991345 509.991345\n', '3.53553405180774 -0.123017634981099 -0.695117250048209 -3.67176160919044 -0.20225677035524 1.21066501279811 239.991345 509.991345\n', '0.227969534944066 0.673017857438677 0.221851182300631 -1.13456587928012 -0.252457231894712 0.691440765007959 239.991345 509.991345\n', '4.49773886798499 -0.205371364825184 -1.40367028790387 -4.00886724713824 -2.3576740983913 1.49566058649153 239.991345 509.991345\n', '4.38646219357324 0.396992338826315 -0.538209361995333 -2.09496896777013 0.932105541405852 0.517429938039871 239.991345 509.991345\n', '3.75574048281672 0.125331958969276 0.593374984500887 -4.50306624866501 -1.11925426759426 -0.950382731828793 239.991345 509.991345\n', '5.44349094733051 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-0.322792156525431 239.991345 509.991345\n', '2.87631403250773 -0.575288274327032 1.38241102062138 -3.37761674163655 -1.24745560916831 -1.47513842740199 239.991345 509.991345\n', '4.82078250110517 -1.13585413763841 -0.299666058839789 -4.04839002905582 -0.12226741589133 -2.10165347993684 239.991345 509.991345\n', '4.55158077649808 0.03483540804791 -0.766811226317483 -2.49689842909327 0.798293008857398 -0.365965154938635 239.991345 509.991345\n', '5.54709096008572 -1.07520261000602 0.788293363600558 -4.12369689011008 0.714747104120852 -1.50989561469815 239.991345 509.991345\n', '4.15207198483448 0.598514317947041 0.307700896236668 -3.33138799193781 0.428046420176775 -0.391810018298873 239.991345 509.991345\n', '5.32456221402197 0.167588076275456 -0.958816403448697 -2.94203199520452 1.64162140427686 -1.21631710452947 239.991345 509.991345\n', '4.2899134691256 -0.660082002034137 -0.354650678291898 -4.05992361306768 -0.414495908981379 0.773544389194197 239.991345 509.991345\n', '3.64267109747199 1.47054986785297 0.0758894398974773 -3.69268945267522 1.95260195532463 -0.202418974629036 239.991345 509.991345\n', '3.16736767361315 0.329484486115753 -0.671881342895571 -3.77295955790725 -0.399168510880098 -0.274532929439262 239.991345 509.991345\n']
270
logs = ["150", "170", "190", "210", "230", "250", "270", "290", "310"]
controlopen = open('/work/lmp150.log', 'r')
controlline = controlopen.readlines()
controlstart = controlline[624]
controlend = controlline[2849].split()[0]
allpoteng = []
avgpoteng = []
for j in logs:
file_handle = open('/work/lmp'+j+'.log', 'r')
# Read in all the lines of your file into a list of lines
lines_list = file_handle.readlines()
for i in range(1, len(lines_list)):
if lines_list[i] == controlstart:
#print(i)
callstartpoint = i
if len(lines_list[i].split()) > 0:
if lines_list[i].split()[0] == controlend:
callendpoint = i
poteng = []
for k in range(callstartpoint+1, callendpoint):
poteng.append(float(lines_list[k].split()[2]))
allpoteng.append(poteng) # List of lists
avgpoteng.append(sum(poteng)/len(poteng))
plt.figure()
plt.plot(allpoteng[0])
plt.plot(allpoteng[1])
plt.plot(allpoteng[2])
plt.plot(allpoteng[3])
plt.plot(allpoteng[4])
plt.plot(allpoteng[5])
plt.ylabel("Potential Energy")
plt.title("Potential Energy Over Iterations: Enthropic")
plt.legend(logs[0:6])
plt.figure()
plt.plot(logs, avgpoteng, 'o')
plt.plot(logs, avgpoteng)
plt.xlabel("Stretch Length")
plt.ylabel("Average Potential Energy")
plt.title("Average Potential Energy Over Stretch Length")
plt.figure()
plt.plot(allpoteng[6])
plt.plot(allpoteng[7])
plt.plot(allpoteng[8])
plt.ylabel("Potential Energy")
plt.title("Potential Energy Over Iterations: Enthalpic")
plt.legend(logs[6:9])