newton off units real atom_style full pair_style lj/cut/gpu 23 read_data config.ipp #read_restart restartA.ipp bond_style harmonic bond_coeff * 450.0 1.54 pair_modify mix arithmetic pair_coeff 1 1 0.0198 4.68 pair_coeff 2 2 0.0912 3.95 pair_coeff 3 3 0.1944 3.73 angle_style harmonic angle_coeff 1 61.875 112.0 angle_coeff 2 61.875 114.0 dihedral_style multi/harmonic dihedral_coeff 1 0.783911 1.75528 0.443682 -3.50082 0.0 improper_style harmonic improper_coeff 1 61.875 30.25 special_bonds lj 0.0 0.0 0.0 timestep 1.25 fix gpufix1 all gpu force/neigh 0 0 -1.0 fix 1 all nvt temp 100 100 1000.0 velocity all create 100 1010101 dist gaussian dump 1 all xyz 1000 ipp.traj.xyz restart 1000 restartA.ipp restartB.ipp thermo 5 run_style respa 3 2 2 bond 1 angle 2 dihedral 2 improper 2 pair 3 #minimize 1.0e-4 1.0e-6 100 1000 run 10000