# -*-shell-script-*-
# MD++ implementation of Ercolessi-Adams (Al)
# Prismatic loop - Frank Read source activation
setnolog
setoverwrite
dirname = runs/CSD-book/tmp8
#------------------------------------------------------------
#Read in configuration file
#incnfile = ~/Codes/ALGB3/structures/alloop/looprelaxed2b-20x20x30.cn readcn
#------------------------------------------------------------
#Create Perfect Lattice Configuration
#
latticestructure = face-centered-cubic
latticeconst = 4.032 #(A) for Al
#allocmultiple = 2
makecnspec = [ -1 1 0 15    #(x)
                1 1 1 15   #(y)
                1 1 -2 18  ] #(z)            
makecn finalcnfile = perf.cn writecn #refreshnnlist eval quit
#-------------------------------------------------------------
#Create Dislocation loop by removing atoms
removechunkspec = [ 1 1 -2 9
                    1 1 1 5
                    1 -1 0 0.5
         .01 .04 .7  1  0 ] #origin (x,y,z) assist (0 or 1)
removechunk finalcnfile = chunk.cn writecn #create dislocation loop
#-------------------------------------------------------------
#
#Plot Configuration
#
atomradius = 0.67 bondradius = 0.3 bondlength = 0 
atomcolor = cyan highlightcolor = purple  bondcolor = red backgroundcolor = gray
fixatomcolor = yellow
#atomcolor = lightgrey highlightcolor = purple  bondcolor = darkgrey
#energycolorbar = [ 2 -3.48 -3.38 ]  highlightcolor = red
highlightenergy = [ 1 -3.29 ] #EAM(Cu E_perf=-3.49)
hideatomenergy = [ 1 -3.32 0 ]
plot_select = 3 plot_highlight = [ 0 0 1 2 3 4 5 6 7 8 9 ]
plotfreq = 10
rotateangles = [ 0 0 0 1.6 ]
win_width = 500 win_height = 500
openwin reversergb alloccolors rotate saverot #refreshnnlist eval plot
#finalcnfile = eng.out writeENERGY
#sleep quit
#-------------------------------------------------------------
fortranpath = ~/Codes/MOLLY3/F90ALGLUE potfile = Cu.pot
fortranexe = Relax 
##define relax fortranrelax
writeall = 1  conj_fevalmax = 1 fortranrelax plot
sleep quit
#-------------------------------------------------------------
#Conjugate-Gradient relaxation
#
#stress = [ 0 700. 494.9747  #700MPa
#           700. 0 0
#           494.9747 0 0 ]
#stress = [ 0 1000. 707.21
#           1000. 0 0
#           707.21 0 0 ]
#stress = [ 0 800. 565.685 
#           800. 0 0
#           565.685 0 0 ]
#
#stress = [ 0 800. 565.685 
#           800. 0 1697.056
#           565.685 1697.056 0 ]
#
#stress = [ 0 1600. 1131.37 
#           1600. 0 3394.112
#           1131.37 3394.112 0 ]           
stress = [ 0 0 0
           0 0 0
           0 0 0 ]
#stress = [ 0 -2000 0
#           -2000 0 0
#           0 0 0 ]
conj_ftol = 1.e-1 conj_itmax = 1000 conj_fevalmax = 2000 #3000
conj_fixbox = 0 #conj_monitor = 1 conj_summary = 1
#relax finalcnfile = relaxed.cn writecn
#writeall = 1  #conj_fevalmax = 1
fortranrelax finalcnfile = relaxed.cn writecn
#energyhistspec = [ -3.355 -3.2 50 ] GnuPlotEnergyHistogram 
#
#savecn = 1 intercnfile = inter.cn openintercnfile
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#conj_fevalmax = 50 fortranrelax eval plot writeintercn
#fortranrelax finalcnfile = looprelaxed1000.cn writecn 
eval plot
sleep quit





