# Input file for uniaxial tensile loading of nano-partical composites # Mark Tschopp, November 2010 # --------------------------- units ---------------------------------- units real dimension 3 atom_style full boundary p p p timestep 1 # --------------------------- force field ---------------------------- pair_style lj/class2/coul/long 10 10 bond_style class2 angle_style class2 dihedral_style class2 improper_style class2 kspace_style pppm 1e-4 dielectric 1.0 special_bonds lj 0 0 1 coul 0 0 1 dihedral yes # ----------------------- atom definitionh --------------------------- read_data data.LayerOH region 1 block 0 21.608 0 19.64 43.0 53.0 units box region 2 block 0 21.608 0 19.64 -2.0 8.0 units box group fixedtop region 1 group fixedbottom region 2 group boundary union fixedtop fixedbottom group mobilezone subtract all boundary # ----------------------- initialize velocity ------------------------ velocity all create 1 7655 rot yes dist gaussian velocity all zero linear # ----------------------------- modify ------------------------------- neighbor 0.3 bin neigh_modify every 2 delay 10 check yes # ----------------------- thermo setting ----------------------------- thermo 500 thermo_style custom step temp press pe ke etotal vol lx ly lz pxx pyy pzz pxy pxz pyz timestep 1 # ------------------------- EQUILIBRATION ---------------------------- minimize 1e-16 1e-16 1000000000 10000000000000 # ------------- quench (Run for at least 10 picosecond) -------------- # Constant NPT time integration via Nose/Hoover reset_timestep 0 fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 run 30000 unfix 1 ###################################### # DEFORMATION variable vmove equal 0.0001 reset_timestep 0 fix 1 all npt temp 300 300 1 x 0 0 1 y 0 0 1 drag 1 fix 2 fixedtop move linear 0.0 0.0 ${vmove} units box fix 3 fixedbottom move linear 0.0 0.0 -${vmove} units box # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4 are in GPa variable disp equal "2*step*v_vmove" variable p1 equal "v_disp" variable p2 equal "-pxx*1.01325/10000" variable p3 equal "-pyy*1.01325/10000" variable p4 equal "-pzz*1.01325/10000" fix def1 all print 1 "${p1} ${p2} ${p3} ${p4}" file Al_SC_100.def1.txt screen no # Prepare data for VMD dump 1 all atom 100 dump.LayerOHimage dump_modify 1 image yes dump 2 all atom 100 dump.LayerOH # Display thermo thermo 100 thermo_style custom step v_disp temp v_p2 v_p3 v_p4 ke pe etotal press run 40000 ###################################### # SIMULATION DONE print "All done"