LAMMPS 29 Sep 2021 - Update 3 dump mini all custom 1 mini.lammpstrj id element xu yu zu 40.0 40.0 40.0 90.0 90.0 90.0 0.0 0.0 40.000000 0.0 40.000000 0.0 40.000000 0.000000 0.000000 0.000000 40 0 0 0 40 0 0 0 40 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/CuCluster/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 100 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} 0:28:14 1694 5.118 4.689 19.747 99.5 Pair Other 0.00010204 1.2241 2.493 6.2921 197.7 19.32 39.36 40.0 40.0 40.0 90.0 90.0 90.0 0.0 energy tolerance -2501.04767874978 -2515.652192899