read_data ${file} read_data input_LAMMPS.dat orthogonal box = (-20 -20 -20) to (70 70 100) 1 by 1 by 1 MPI processor grid reading atoms ... 2024 atoms scanning bonds ... 3 = max bonds/atom scanning angles ... 5 = max angles/atom reading bonds ... 1809 bonds reading angles ... 1669 angles 4 = max # of 1-2 neighbors 10 = max # of 1-3 neighbors 27 = max # of 1-4 neighbors 28 = max # of special neighbors group carbon type 1 3 374 atoms in group carbon group hydroxyl type 2 4 176 atoms in group hydroxyl group matrix type 5:18 1474 atoms in group matrix # ------ Bonds, angles, dihedrals ------ neighbor 0.4 bin neigh_modify every 1 one 10000 bond_style hybrid harmonic morse class2 bond_coeff 1 morse 443.07 1.154 2.86 bond_coeff 2 harmonic 317.34 2.94 bond_coeff 3 class2 2.9 170.5 -50.5 -10.8 bond_coeff 4 harmonic 2.79515 7.7.04 bond_coeff 5 harmonic 3.326 4.67 bond_coeff 6 harmonic 3.471 5.89 angle_style harmonic angle_coeff 1 456.61 120 angle_coeff 2 259.47 120 angle_coeff 3 289.93 120 angle_coeff 4 3.3705 136.969 angle_coeff 5 4.4875 75.13 angle_coeff 6 5.9975 65.132 angle_coeff 7 5.977 150.4 # ------ Potential parameters ------ pair_style lj/cut 20 pair_coeff matrix matrix 1.519 5.382 13.455 ERROR: Numeric index is out of bounds (../pair_lj_cut.cpp:455) Last command: pair_coeff matrix matrix 1.519 5.382 13.455