# -*-shell-script-*-
# MD code of Stinger-Weber Silicon
# constant energy (NVE) MD simulation
setnolog
setoverwrite
dirname = runs/si-md
#------------------------------------------------------------
#Create Perfect Lattice Configuration
#
latticestructure = diamond-cubic
latticeconst = 5.4309529817532409 #(A) for Si
makecnspec = [ 1 0 0 4
               0 1 0 4
               0 0 1 4 ]
makecn  finalcnfile = perf.cn writecn 
#-------------------------------------------------------------
#
#Plot Configuration
#
atomradius = 0.9 #bondradius = 0.3 bondlength = 2.8285 #for Si
atomcolor = orange highlightcolor = purple  bondcolor = red
backgroundcolor = gray fixatomcolor = yellow
color00 = "orange"  color01 = "purple" color02 = "green"
color03 = "magenta" color04 = "cyan"   color05 = "purple"
color06 = "gray80"  color07 = "white"
plot_color_windows = [ 2
                          -10 -4.5 0  #color00 = orange
                          -4.5 10  1  #color01 = purple
                     ]
plot_atom_info = 1
plotfreq = 10
rotateangles = [ 0 0 0 1.2 ]
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
#sleep quit
#-------------------------------------------------------------
#
#MD settings           
T_OBJ = 600 #Kelvin
equilsteps = 0  totalsteps = 10000 timestep = 0.0001 # (ps)
atommass = 28.0855 # (g/mol)
#randseed = 10129 srand48
srand48bytime
DOUBLE_T = 1 initvelocity
integrator_type = 1 #Velocity Verlet Algorithm
saveprop = 1 savepropfreq = 100 openpropfile
run #MD simulation
sleep
quit
#
