# Name of the script - Example units metal atom_style atomic boundary p p p pair_style sw lattice diamond 5.4379 region myreg block 0 4 & 0 3 & 0 4 #create_box 1 myreg #--------Reading Configuration---------- read_restart dump.90000.restart #create_atoms 1 single 10 19 10 #create_atoms 1 single 10.87 11.16 10.87 units lattice #fix 1 all deposit 1 1 500000 12345 region myreg global 10.875 11.16 10.875 vz 0 -11.7 units lattice fix 1 all deposit 1 1 500000 29494 region myreg local 10.875 11.16 10.875 vz 0 -11.7 #------interaction coefficients e,sigma,cutouff----------- pair_style sw pair_coeff * * Si.sw Si #------defining groups of atoms for further processing---- group fixed id <= 192 group mobile id <> 193 384 #----initial velocity(changed from dist gaussian to units box or lattice since bulk Si)----- velocity fixed set 0.0 0.0 0.0 velocity mobile create 300.0 4928459 dist gaussian #-------neighbor list rebuild parameters---------- timestep 0.005 neighbor 0.2 bin neigh_modify every 1 delay 10 check yes #-------integration method(temp Tstart Tstop Tdamp)---------------- fix 2 mobile nvt temp 300.0 300.0 100.0 ##Thermo_style dumps only the temp pertaining to the mobile compute group. #------output files------------------------------- #dump myDump1 num1 custom 100 exmp_n1.dump.bin id x y z #dump myDump1 num1 custom 100 exmp_n2.dump xu yu zu #dump myDump4 num2 xyz 20 exmp.movie_p2.xyz ##dump all 20 exmp.movie_p1 id type x y z vx vy vz dump myDump2 all xyz 20 dump.movie.xyz #------making restart file----------------------- restart 10000 exmp.*.restart #min_style cg #minimize 1e-25 1e-25 5000 10000 thermo_style custom step temp press pe ke etotal thermo 100 run 500000