LAMMPS (18 Jan 2011) # REAX potential for Pt(111) # looping variable units real #processors 4 2 1 atom_style charge #atom_modify map array sort 0 0.0 read_data data.pt111 orthogonal box = (0 0 0) to (5.5819 4.83407 100) 1 by 1 by 1 processor grid 26 atoms replicate 2 2 1 orthogonal box = (0 0 0) to (11.1638 9.66814 100) 1 by 1 by 1 processor grid 104 atoms #pair_style reax/c controlfile checkqeq yes pair_style reax 10.0 1 0 1.0e-6 pair_coeff * * ffield.reax 2 1 neighbor 2.5 bin neigh_modify delay 0 every 5 check no region 1 block INF INF INF INF INF 5.0 units box group pt type 1 96 atoms in group pt group o2 type 2 8 atoms in group o2 group frozenbottom region 1 48 atoms in group frozenbottom #compute reax all pair reax/c compute reax all pair reax variable eb equal c_reax[1] variable ea equal c_reax[2] variable elp equal c_reax[3] variable emol equal c_reax[4] variable ev equal c_reax[5] variable epen equal c_reax[6] variable ecoa equal c_reax[7] variable ehb equal c_reax[8] variable et equal c_reax[9] variable eco equal c_reax[10] variable ew equal c_reax[11] variable ep equal c_reax[12] variable efi equal c_reax[13] variable eqeq equal c_reax[14] thermo_style custom step temp epair etotal press v_ew #v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq thermo_modify format float %20.12g thermo 100 fix 1 frozenbottom setforce 0.0 0.0 0.0 fix 2 all nve #fix 3 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c dump 1 all xyz 1 pt111_MIN.xyz #minimize 0.0 0.0 100000 1000000 timestep 0.5 run 0 Memory usage per processor = 2.54281 Mbytes Step Temp E_pair TotEng Press ew 0 0 -12506.9662562 -12506.9662562 6679.63487307 5643.98459268 Loop time of 3.8147e-06 on 1 procs for 0 steps with 104 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0 (0) Outpt time (%) = 0 (0) Other time (%) = 3.8147e-06 (100) Nlocal: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134 ave 2134 max 2134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34027 ave 34027 max 34027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34027 Ave neighs/atom = 327.183 Neighbor list builds = 0 Dangerous builds = 0