# -*-shell-script-*- # MD++ implementation of EAM/MEAM setnolog setoverwrite #dirname = ref dirname = {DIRNAME}/dipole_ref #------------------------------------------------------------ #Read in EAM/MEAM potential #potfile = "/home/yqian1/Potentials/w_eam4.fs" eamgrid = 5000 readeam #------------------------------------------------------------ #Read in configuration file #incnfile = topol.cn readcn #------------------------------------------------------------ #Create Perfect Lattice Configuration #b03=10 # latticestructure = {latticestructure} latticeconst = {lattice_constant} # (A) for W_cea :output of lattice constant results # burgers_vector=burgers_vector, # slip_plane_direction1=slip_plane_direction1, # slip_plane_direction2=slip_plane_direction2 makecnspec = [ {slip_plane_direction} {length_b01} #(x) Screw {dislocation_line_direction} 50 #(y) {burgers_vector} 5 ] #(z) makecn finalcnfile = perf.cn writecn #------------------------------------------------------------- #Create Dislocation Dipole by using linear elastic solutions mkdipole = [ 3 1 #z(dislocation line), y(dipole direction) 0 0 0.2 #(bx,by,bz) # 0 0 0.025 #(bx,by,bz) -0.01 -0.2499 0.251 #(x0,y0,y1) #type (2) {poission_ratio} -10 10 -10 10 1 ] #nu, number of images, shiftbox (0.278 is poission's ratio of W, as an input of whole test) # #makedipole finalcnfile = makedp.cn writecn #create dislocation dipole makedipole finalcnfile = makedp_b01_{length_b01}.lammps writeLAMMPS #create dislocation dipole in LAMMPS format #------------------------------------------------------------ #Remove atoms #pickfixedatomspec = [ 1 158 ] removepickedatoms #pickfixedatomspec = [ 2 158 111 ] removepickedatoms #------------------------------------------------------------ #colors for Central symmetry view color00 = "red" color01 = "blue" color02 = "green" color03 = "magenta" color04 = "cyan" color05 = "purple" color06 = "gray80" color07 = "white" #------------------------------------------------------------ # #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 = [ 1 -4.70 -4.50 ] highlightcolor = red #highlightenergy = [ 1 -10.1 ] #EAM(Cu) #highlightenergy = [ 1 -4.52 ] #hideatomenergy = [ 1 -10 -10 ] #plot_select = 2 plot_highlight = [ 0 0 1 2 3 4 5 6 7 8 9 ] 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 #openwin alloccolors rotate saverot refreshnnlist #eval plot #sleep quit #------------------------------------------------------------- #(central symmetry) NIC = 100 NNM = 100 #NIC = 40 NNM = 100 #coloraxis = 2 refreshnnlist NCS = 8 calcentralsymmetry writeall = 1 finalcnfile = topol.cn writecn #quit #energyhistspec = [ 0 0 50 ] GnuPlotEnergyHistogram quit #color_window = [ 2 # 0.20 4 0 # 4 20 7 # ] #plot #sleep quit #------------------------------------------------------------ #testpotentialspec = [ 10 1e-7 0 1 2 3 4 5 2184 1648 1641 1642 ] testpotential #sleep quit #------------------------------------------------------------- #Conjugate-Gradient relaxation conj_ftol = 1e-7 conj_fevalmax = 3000 conj_fixbox = 1 conj_dfpred = 1e-4 ## Stress tensor for Fleischer cross-slip stressmul = 0.0 ##stress = [ 0.00 0.00 1.00 ## 0.00 0.00 0.00 ## 1.00 0.00 0.00 ] #(stress in MPa) ## Stress tensor for Escaig stress #stress = [ 0 200 0 200 0 0 0 0 0 ] relax eval finalcnfile = Fe-rlx-200.dat writecn #stress = [ 0 210 0 210 0 0 0 0 0 ] relax eval finalcnfile = Fe-rlx-210.dat writecn #stress = [ 0 220 0 220 0 0 0 0 0 ] relax eval finalcnfile = Fe-rlx-220.dat writecn #stress = [ 0 230 0 230 0 0 0 0 0 ] relax eval finalcnfile = Fe-rlx-230.dat writecn #stress = [ 0 240 0 240 0 0 0 0 0 ] relax eval finalcnfile = Fe-rlx-240.dat writecn #stress = [ 0 250 0 250 0 0 0 0 0 ] relax eval finalcnfile = Fe-rlx-250.dat writecn #stress = [ 0 500 0 500 0 0 0 0 0 ] relax eval finalcnfile = Fe-rlx-500.dat writecn #stress = [ 0 510 0 510 0 0 0 0 0 ] relax eval finalcnfile = Fe-rlx-510.dat writecn #stress = [ 0 520 0 520 0 0 0 0 0 ] relax eval finalcnfile = Fe-rlx-520.dat writecn #stress = [ 0 530 0 530 0 0 0 0 0 ] relax eval finalcnfile = Fe-rlx-530.dat writecn #stress = [ 0 540 0 540 0 0 0 0 0 ] relax eval finalcnfile = Fe-rlx-540.dat writecn ## Combined stress tensor: #stress = [ -0.8165 -0.1443 -0.2357 # -0.1443 0.0000 -0.0833 # -0.2357 -0.0833 0.0000 ] #(stress in MPa) #relax finalcnfile = relaxed.cn calcentralsymmetry writeall = 1 writecn plot #sleep quit #------------------------------------------------------------- #Fortran Conjugate-Gradient relaxation # ####fortranpath = ~/MD++/src/F90EAM potfile = Fe-Mendelev.pot fortranexe = RelaxEAM conj_fixbox = 1 #stress is meaningful only if allow box to relax #stress = [ 0.00 0.00 2.83 # 0.00 0.00 1.00 # 2.83 1.00 0.00 ] #(stress in MPa) ###stress = [ 0.0 200.0 0.0 ### 200.0 0.0 0.0 ### 0.0 0.0 0.0 ] # relax eval finalcnfile = Fe-rlx-1250.dat writecn #(stress in MPa) ###conj_fevalmax = 1000 #fortranrelax eval plot #fortranrelax finalcnfile = frelaxed.cn calcentralsymmetry writeall = 1 writecn eval plot #relax finalcnfile = relaxed_b03_30.cn calcentralsymmetry writeall = 1 writecn plot relax finalcnfile = relaxed_b01_70_b02_50.lammps calcentralsymmetry writeall = 1 writecn writeLAMMPS plot #create dislocation dipole in LAMMPS format #quit