LAMMPS 29 Sep 2021 - Update 3 dump mini all custom 1 mini.lammpstrj id element xu yu zu 40.34 40.34 40.34 90.0 90.0 90.0 0.0 0.0 40.340000 0.0 40.340000 0.0 40.340000 0.000000 0.000000 0.000000 40.34 0 0 0 40.34 0 0 0 40.34 variable temperature equal 300 variable pressure equal 1.0 variable N_steps equal 33333 variable seed equal 18 units metal box tilt large boundary p p p atom_style atomic read_data structure.lammps pair_style nnp dir /gpfs/projects/iciq72/zlian/6CuSize/10-n2p2-check/HDNNP_1 showew yes resetew yes maxew 1 showewsum 33333 cflength 1.889726124626 cfenergy 0.036749322175655 emap "1:Cu" pair_coeff * * 6.350126530836 timestep 0.003 thermo 1 variable thermo equal 0 thermo_style custom v_thermo step time temp epair etotal fmax fnorm press thermo_modify format line "thermo %8d %10.1f %8.1f %15.3f %15.3f %9.3f %9.3f %9.1f" dump mini all custom 1 mini.lammpstrj id element xu yu zu dump_modify mini pbc yes sort id element Cu minimize 1.0e-6 1.0e-8 1000 100000 undump mini fix int all nvt temp ${temperature} ${temperature} 0.1 fixedpoint 0.0 0.0 0.0 thermo 1000 variable thermo equal 0 thermo_style custom v_thermo step time temp epair etotal fmax fnorm press thermo_modify format line "thermo %8d %10.1f %8.1f %15.3f %15.3f %9.3f %9.3f %9.1f" dump lammpstrj all custom 100 structure.lammpstrj id element x y z dump_modify lammpstrj pbc yes sort id element Cu velocity all create ${temperature} ${seed} rot yes run ${N_steps} 0:33:06 1986 4.353 5.514 16.792 99.4 Other 0.2396 16.76 40.34 40.34 40.34 90.0 90.0 90.0 0.0 energy tolerance -3567.80981046588 -3573.81974487172