processors 1 1 1 units lj atom_style full neighbor 0.36 bin neigh_modify delay 2 pair_style lj/cut 2.5 bond_style hybrid harmonic fene special_bonds lj 0.0 1.0 1.0 read_data 0.10553_rho pair_coeff * * 1.0 1.0 2.5 bond_coeff 1*2 fene 30.0 1.5 1.0 1.0 pair_modify shift yes timestep 0.010 reset_timestep 0 fix 1 all langevin 1.0 1.0 2.0 542305 fix 2 all press/berendsen iso 0.0 0.0 10.0 fix 3 all nve thermo 1000 thermo_style custom step temp pe etotal epair pxx pyy pzz lx ly lz run 100000 unfix 2 # Store final simulation box length for strain calculation variable tmp equal "lx" variable L0 equal ${tmp} print "Initial Length, L0: ${L0}" # Perform Deformation reset_timestep 0 fix 4 all deform 1 x erate 0.00001 y volume z volume compute p all pressure thermo_temp fix 5 all ave/time 4 25 100 c_p[1] c_p[2] c_p[3] c_p[4] c_p[5] c_p[6] file press.1 compute b1 all property/local btype batom1 batom2 compute b2 all bond/local dist engpot force dump 1 all local 100000 *_Bond_Analysis index c_b1[*] c_b2[*] # Output stress strain data to file entitled Stress_Strain_Periodic_20K.txt variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx" variable p3 equal "-pyy" variable p4 equal "-pzz" fix Deformation1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file Stress_Strain_Periodic_20K.txt screen no dump 2 all custom 100000 *_Monomer_Coordinates id type xu yu zu restart 1000000 *_Strain_Rate_Periodic_200K.restart run 10000000