LAMMPS 29 Sep 2021 - Update 3 54.667381 54.66738150602937 38.557746 90.0 90.0 60.0 205905.03940000533 0.0 54.667381 0.0 47.343341 0.0 38.557746 27.333691 0.000000 0.000000 1 15.9994 O 2 63.546 Cu 54.667381 0 0 27.333691 47.343341 0 0 0 38.557746 variable temperature equal 300 variable pressure equal 1.0 variable N_steps equal 100000 variable seed equal 18 units metal box tilt large boundary p p p atom_style atomic read_data structure.lammps pair_style nnp dir ../../../../../n2p2/HDNNP_1 showew yes resetew no maxew 750 showewsum 10000 cflength 1.889726124626 cfenergy 0.036749322175655 emap "1:O,2:Cu" pair_coeff * * 6.350126530836 group copper type 2 timestep 0.001 thermo 1 variable thermo equal 0 thermo_style custom v_thermo step time temp epair etotal thermo_modify format line "thermo %8d %10.4f %8.3f %15.5f %15.5f" dump lammpstrj all custom 1 dump.strj id element x y z dump_modify lammpstrj pbc yes sort id element O Cu velocity all create ${temperature} ${seed} velocity copper set 0 0 0 fix 2 copper setforce 0 0 0 min_style hftn min_modify dmax 0.01 minimize 1.0e-7 1.0e-8 1000 10000 0:01:20 80 Pair Neigh Comm Output Modify Other 0.43354 0 0.11657 1.5673 0.00019622 44.789 0 33.872 1.568 0.0009943 0.4827 78.902 0 78.568 1.5965 0.0019474 514.8 0.0 587.4 0.3 0.0 55.49 0.00 41.97 1.94 0.00 0.60 54.667381 54.66738150602937 38.557746 90.0 90.0 60.0 205905.03940000533 energy tolerance -11709.5970809424 -11713.8311725304