LAMMPS (30 Mar 2010) # Test of MEAM potential for graphite Aluminum-Magnesium system units metal boundary p p p atom_style atomic read_data Mg17Al12.pos orthogonal box = (0 0 0) to (10.69 10.69 10.69) 1 by 1 by 1 processor grid 58 atoms pair_style meam pair_coeff * * AlMg.library.meam Mg Al AlMg.meam Mg Al neighbor 2.0 bin neigh_modify delay 10 thermo 1 dump 1 all custom 1 AlMg.dump.meam id type x y z log AlMg.log.lammps minimize 1.0e-8 1.0e-8 100 10000 Memory usage per processor = 5.69715 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -79.825849 0 -79.825849 3954.8712 1 0 -85.340794 0 -85.340794 9184.7869 2 0 -86.301496 0 -86.301496 7706.7697 3 0 -86.452331 0 -86.452331 7043.3952 4 0 -87.333552 0 -87.333552 11134.632 5 0 -98.056847 0 -98.056847 9807.5297 6 0 -99.431706 0 -99.431706 9691.694 7 0 -99.921143 0 -99.921143 7565.4298 8 0 -99.957606 0 -99.957606 6867.7131 9 0 -100.06431 0 -100.06431 6663.2059 10 0 -100.26949 0 -100.26949 4409.4157 11 0 -100.30507 0 -100.30507 3365.2316 12 0 -100.34209 0 -100.34209 3021.2714 13 0 -100.36391 0 -100.36391 3301.1092 14 0 -100.39064 0 -100.39064 2768.8754 15 0 -100.42057 0 -100.42057 2626.3426 16 0 -100.43525 0 -100.43525 2590.8266 17 0 -100.44618 0 -100.44618 2212.9441 18 0 -100.45042 0 -100.45042 2156.6276 19 0 -100.45233 0 -100.45233 1990.4249 20 0 -100.45394 0 -100.45394 1896.3176 21 0 -100.45659 0 -100.45659 1953.2255 22 0 -100.46195 0 -100.46195 1445.7835 23 0 -100.46252 0 -100.46252 1457.6773 24 0 -100.46309 0 -100.46309 1571.993 25 0 -100.46328 0 -100.46328 1574.6924 26 0 -100.46334 0 -100.46334 1556.2651 27 0 -100.4634 0 -100.4634 1545.0307 28 0 -100.46345 0 -100.46345 1559.6064 29 0 -100.46349 0 -100.46349 1562.3232 30 0 -100.4635 0 -100.4635 1568.7666 31 0 -100.46353 0 -100.46353 1555.0808 32 0 -100.46353 0 -100.46353 1556.2556 33 0 -100.46353 0 -100.46353 1557.1298 Loop time of 0.373927 on 1 procs for 33 steps with 58 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -79.8258485698 -100.463527562 -100.463528153 Force two-norm initial, final = 8.69865 0.00699487 Force max component initial, final = 1.45847 0.000808264 Final line search alpha, max atom move = 0.015625 1.26291e-05 Iterations, force evaluations = 33 171 Pair time (%) = 0.3665 (98.0137) Neigh time (%) = 0 (0) Comm time (%) = 0.00238013 (0.636524) Outpt time (%) = 0.00374317 (1.00104) Other time (%) = 0.00130391 (0.348708) Nlocal: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1852 ave 1852 max 1852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3704 ave 3704 max 3704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704 Ave neighs/atom = 63.8621 Neighbor list builds = 0 Dangerous builds = 0 run 0 Memory usage per processor = 5.00762 Mbytes Step Temp E_pair E_mol TotEng Press 33 0 -100.46353 0 -100.46353 1557.1298 Loop time of 9.53674e-07 on 1 procs for 0 steps with 58 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0 (0) Outpt time (%) = 0 (0) Other time (%) = 9.53674e-07 (100) Nlocal: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1900 ave 1900 max 1900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3800 Ave neighs/atom = 65.5172 Neighbor list builds = 0 Dangerous builds = 0