# -*-shell-script-*-
# MD code of Lennard-Jones Argon crystal melting
#------------------------------------------------------------
setnolog
setoverwrite
dirname = runs/ar-melt
#------------------------------------------------------------
#Create Perfect Lattice Configuration
#
crystalstructure = face-centered-cubic latticeconst = 5.260 #(A) for Ar
latticesize = [  1   0  0  8
                 0   1  0  8 
                 0   0  1  8]
makecrystal finalcnfile = perf.cn writecn
NNM = 100
#-------------------------------------------------------------
#Enlarge simulation cell creating free surfaces
# change H while keeping real coordinates of atoms fixed
input = [ 1 1 0.25 ] redefinepbc #c1 = c1 + c1*0.25 
input = [ 2 2 0.25 ] redefinepbc #c2 = c2 + c2*0.25
input = [ 3 3 0.25 ] redefinepbc #c3 = c3 + c3*0.25
finalcnfile = ar-0.cn writecn
#-------------------------------------------------------------
#Plot Configuration
atomradius = 1.0 bondradius = 0.3 bondlength = 0
atomcolor = cyan highlightcolor = purple backgroundcolor = gray
bondcolor = red fixatomcolor = yellow
color00 = "orange"  color01 = "red"    color02 = "green"
color03 = "magenta" color04 = "cyan"   color05 = "purple"
color06 = "gray80"  color07 = "white"  color08 = "blue"
#------------------------
#Use local energy to plot
#plot_color_axis = 0  #0: use local energy (default)
plot_color_windows = [ 3
                       -10      -3e-2  8 #color08 = blue
                       -3e-2    -2e-2  4 #color04 = cyan
                       -2e-2      10   2 #color02 = green
                      ]
plot_atom_info = 3  plotfreq = 10 
rotateangles = [ 0 0 0 1.5 ]
#
win_width = 600 win_height = 600
openwin alloccolors rotate saverot refreshnnlist eval plot
sleep quit
#-------------------------------------------------------------
#Molecular Dynamics setting (equilibration run, NVE)
T_OBJ = 300 #(in K)
timestep = 0.0001 # (ps)
atommass = 39.948 #Ar (g/mol)
# for equilibration
#srand48bytime             #randomize random number generator
DOUBLE_T = 1 initvelocity
integrator_type = 1        #Velocity Verlet Algorithm
totalsteps = 200000
saveprop = 1 savepropfreq = 10 openpropfile 
run
writeall = 1 finalcnfile = ar-1.cn writecn
quit
#------------------------------------------------------------
