units metal dimension 3 atom_style atomic boundary p p p neighbor 2.0 bin neigh_modify delay 0 every 1 check yes exclude none page 100000 one 2000 read_data data.300 pair_style eam/alloy pair_coeff * * ZrCuAl.eam.alloy Zr Cu Al shell mkdir Strain shell mkdir Stress shell mkdir PoissionRatio variable MassinGrams equal mass(all)/6.02e23 variable VolumeCubicCentimeter equal vol*1.0e-24 variable Density equal v_MassinGrams/v_VolumeCubicCentimeter variable SpecificVolume equal 1.0/v_Density # Set Thermo Input thermo_style custom step temp press vol etotal pe ke epair evdwl enthalpy lx ly lz v_Density cpu pxx pyy pzz thermo 100 timestep 0.001 # Calculating the strain- stress ( Younge Modulus) variable Lx equal lx variable L0 equal 61 #variable StrainRate 10*e(-5) variable StrainRate equal 0.00001 variable strain equal (lx-v_L0)/(v_L0) variable p1 equal -pxx/100000 variable p2 equal -pyy/100000 variable p3 equal -pzz/100000 fix npt1 all npt temp 300.0 300.00 0.1 y 0.0 0.0 1.0 z 0.0 0.0 1.0 fix 1 all deform 1 x erate v_StrainRate units box remap x fix StressStrain all ave/time 50 200000 200000 v_strain file Strain/Strain.* fix StressStrain all ave/time 50 200000 200000 v_p1 v_p2 v_p3 file Stress/Stress.* # Calculating the Poisson ratio variable ey equal ly-L0 variable ez equal lz-L0 variable PoissionRatio equal (ly-L0)/(lz-L0) fix PoissionRatio all ave/time 50 200000 200000 v_PoissionRatio file PoissionRatio/PoissionRatio.* run 20000000