LAMMPS 29 Sep 2021 - Update 3 dump mini all custom 1 mini.lammpstrj id element xu yu zu 90.0 90.0 90.0 90.0 90.0 90.0 158054.74777584936 0.0 90.000000 0.0 90.000000 0.0 90.000000 0.000000 0.000000 0.000000 90 0 0 0 90 0 0 0 90 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:O,2: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 O 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 O Cu velocity all create ${temperature} ${seed} rot yes run ${N_steps} 7:18:30 26310 0.331 72.603 1.275 99.7 Pair Neigh Comm Output Modify Other 49.43 0.030457 0.64294 0.62829 0 103.18 0.060555 65.894 0.62895 0 1.378 167.97 0.12062 120 0.65887 0 336.1 9.6 416.6 0.6 0.0 60.29 0.04 38.50 0.37 0.00 0.81 90.0 90.0 90.0 90.0 90.0 90.0 158054.74777584936 energy tolerance -148568.752113463 -149026.835808367