units real atom_style full boundary p p p neigh_modify one 10000 page 100000 pair_style lj/cut 270 read_data vol_0.001.data pair_coeff * * 139.6936758 45.25 270 timestep 10 # reset_timestep 0 # fix 1 all nvt temp 500 500 10.0 fix 3 all nve fix 4 all temp/rescale 1 500 500 50.0 1.0 velocity all create 500 1263766612 mom yes rot yes dist gaussian dump 1 all atom 1000000 test_500K.dump dump_modify 1 scale no image yes dump 2 all custom 1000000 test_500K.veldump vx vy vz # dump c1 all custom 1000000 trj.lammpstrj id x y z xu yu zu xsu ysu zsu # dump_modify c1 pad 1000000 thermo_style custom etotal ke pe evdwl temp press pxx pxy pxz pyy pyz pzz vol density thermo_modify line multi thermo 1000000 thermo_modify flush yes restart 1000000 test_500K1.rst test_500K2.rst run 900000000 run 900000000 run 900000000 run 900000000 run 900000000 run 900000000 run 900000000 run 900000000