units metal dimension 3 atom_style atomic boundary p p p read_data CNT.dat mass 1 12.0 pair_style airebo 3.0 1 1 pair_coeff * * CH.airebo C velocity all create 1.0 383123 loop all fix 11 all nvt temp 1.0 1.0 0.01 thermo 1000 thermo_style custom step temp etotal pe press dump GA10K all custom 1000 CNT.lammpstrj id type x y z timestep 0.0002 ### Store final cell length for strain calculations variable tmp equal "lz" variable L0 equal ${tmp} print "Initial Length, L0: ${L0}" ###################################### # DEFORMATION reset_timestep 0 # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4, p5 are in GPa variable strain equal "(lz - v_L0)/v_L0" variable t equal "step" variable p1 equal "v_strain" variable r equal "density" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" variable p5 equal "-press/10000" fix def1 all print 100 "${t} ${p1} ${p2} ${p3} ${p4} ${p5}" file CNT.tension.txt screen no fix 1 all deform 1 z erate 0.1 run 30000 unfix 1 write_restart C60def.restart clear