
set graphic "On"

####option => 1: with SideWall, 2 : without SideWall

set filename [ lindex $argv 0 ]


proc initmd { } {
    MD++ {
	#setnolog
	setoverwrite
        dirname = runs/AuSi_compare
    }
}

proc readmeam-lammps {} { 
    MD++ {
	meamfile = "~/Codes/MD++.svn/potentials/MEAMDATA/meamf"
	meafile="~/Codes/MD++.svn/potentials/MEAMDATA/AuSi2nn.meam"
	nspecies=2 element0="AuBt" element1="Si4" rcut = 4.5 readMEAM
	NNM=400
    }
}


proc openplot {} { 

MD++ {
	atomradius=[ 0.8 0.5 ] bondradius = 0.3
	win_width= 500 win_height = 500
	bondlength=0 atomcolor = orange
	atomcolor1 = gray90 highlightcolor = purple
	bondcolor = green backgroundcolor = white
	plot_atom_info = 2
	plotfreq= 100

	fixatomcolor = black
	color00 = "orange"  color01 = "purple" color02 = "green"
	color03 = "magenta" color04 = "cyan"   color05 = "red"
	color06 = "gray80"  color07 = "white"

	plot_map_pbc = 1
	rotateangles = [ 0 0 0 1.15 ]
	openwin alloccolors rotate saverot plot
}

}


##################################################
########### main_program_start_here. #############
##################################################

#MD++ setnolog
openplot

initmd 

readmeam-lammps

MD++ conj_step = 0
MD++ incnfile = ../../scripts/work/si_au/$filename.cn readcn
MD++ eval

set epot [MD++_Get EPOT]

openplot
puts "EPOT=$epot"
MD++ writeFORCE

#MD++ nspecies=2 element0="AuBt" element1="Si4" 

MD++ writeall = 1
MD++ finalcnfile = $filename.cn writecn
MD++ finalcnfile = $filename.lammps writeLAMMPS

MD++ sleep quit

#-------------------------------------------------------------
#quit

