units metal ## use metal unit system - see lammps manual boundary p p p ## make simulation box periodic along all directions atom_style atomic ## default atom style for metals read_restart nanowire.restart # ---------- Define Interatomic Potential --------------------- pair_style eam ## set interatomic potential style to be EAM pair_coeff * * Ni_u3.eam ## read in interatomic potential file neighbor 0.3 bin ## define parameters for neighbor list neigh_modify delay 5 ## define parameters for neighbor list # ---------- EQUILIBRATION ------------------------- reset_timestep 0 timestep 0.001 velocity all create 300 765896 mom yes rot no fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 run 10000 unfix 1 variable tmp equal "lx" variable L0 equal ${tmp} print "Initial Length, L0: ${L0}" reset_timestep 0 fix 2 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1 variable srate equal 1.0e10 variable srate1 equal "v_srate / 1.0e12" fix 3 all deform 1 x erate ${srate1} units box remap x compute pe all pe/atom compute myPress all stress/atom NULL variable strain equal "(lx - v_L0)/v_L0" variable S equal step variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" fix def1 all print 100 "${S} ${p1} ${p2} ${p3} ${p4}" file tension.txt screen no dump 3 all custom 1000 stress.*.dump id x y z c_myPress[*] dump 1 all custom 1000 en.*.dump id x y z c_pe[*] # Display thermo thermo 100 thermo_style custom step v_strain temp ke pe press dump GA10K all custom 100 Ni_tensile.lammpstrj id type x y z run 16000 ###################################### # SIMULATION DONE print "All done"