# -*-shell-script-*-
# MD code of L-J Argon
setnolog
setoverwrite
dirname = runs/ar-md
#------------------------------------------------------------
#Read in structure
#
#incnfile = relaxed.cn readcn
#
#------------------------------------------------------------
#Create Perfect Lattice Configuration
#
latticestructure = face-centered-cubic NNM = 100 element0 = Ar
latticeconst = 5.314370 #(A) for Ar
#latticesize = [ 1  1 -2 4    #(x)
#                1  1  1 10   #(y)
#                1 -1  0 4  ] #(z)
latticesize = [ 1 0 0  4
                0 1 0  4
                0 0 1  4  ]
makecrystal finalcnfile = perf.cn writecn
#-------------------------------------------------------------
#
#Plot Configuration
#
atomradius = 0.67 bondradius = 0.3 bondlength = 0 
atomcolor = cyan highlightcolor = purple  bondcolor = red
backgroundcolor = gray fixatomcolor = yellow
color00 = "orange"  color01 = "red"    color02 = "green"
color03 = "magenta" color04 = "cyan"   color05 = "purple"
color06 = "gray80"  color07 = "white"
plot_color_windows = [ 2
                          -10 -0.064 0  #color00 = orange
                          -0.064 10  5  #color05 = purple
                     ]
plot_atom_info = 3 
plotfreq = 10
rotateangles = [ 0 0 0 1.2 ]
#rotateangles = [ 0 0 0 1.6 ]
win_width = 500 win_height = 500
#openwin reversergb alloccolors rotate saverot refreshnnlist eval plot
openwin alloccolors rotate saverot refreshnnlist eval plot
#sleep quit
#------------------------------------------------------------
#Conjugate gradient relaxation
#
#conj_ftol = 1e-7 conj_itmax = 1000 conj_fevalmax = 10000
#conj_fixbox = 1 #conj_monitor = 1 conj_summary = 1
#relax finalcnfile = relaxed.cn writecn
#eval sleep quit
#-------------------------------------------------------------
#
#MD settings           
T_OBJ = 60
#T_OBJ = 0
equilsteps = 0  timestep = 0.005 # (ps)
atommass = 28.0855 # (g/mol)
atomTcpl = 200.0 boxTcpl = 20.0
DOUBLE_T = 1 initvelocity
integrator_type = 1 #Velocity Verlet
totalsteps = 1000000
stress = [ 0 0 0
           0 0 0
           0 0 0 ]
savecn = 1 savecnfreq = 1000 openintercnfile
plotfreq = 500

run

sleep
quit

