processors 4 4 4 units lj atom_style full neighbor 0.36 bin neigh_modify delay 2 pair_style lj/cut 2.5 bond_style fene special_bonds lj 0.0 1.0 1.0 read_data 5_Percent_Crosslink pair_coeff * * 1.0 1.0 2.5 bond_coeff * 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: ${L0}" # Perform Deformation reset_timestep 0 variable Tp equal "20000" variable displace equal "v_L0 + (0.5*v_L0)*(1 + (2/PI)*asin(sin((2*PI*(1/v_Tp)*step*dt) - (PI/2))))" variable rate equal "(2*v_L0*(1/v_Tp))*(-1)^floor(2*(1/v_Tp)*step*dt)" fix 4 all deform 1 x variable v_displace v_rate remap v compute p all pressure thermo_temp fix 5 all ave/time 4 25 100 c_p[1] c_p[2] c_p[3] c_p[4] c_p[5] c_p[6] file press.1 # Output stress strain data to file entitled Stress_Strain_Periodic_20K.txt variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx" variable p3 equal "-pyy" variable p4 equal "-pzz" fix Deformation1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file Stress_Strain_Periodic_20K.txt screen no dump 1 all custom 100000 *_Monomer_Coordinates id type x y z ix iy iz restart 1000000 *_Strain_Rate_Periodic_20K.restart run 4000000