LAMMPS (5 Oct 2016) # 3d Lennard-Jones melt, thermostatted by fix controller units lj atom_style atomic lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms mass 1 1.0 velocity all create 1.44 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 0 every 20 check no fix 1 all nve variable tcontrol internal 0.5 fix tstat all langevin v_tcontrol 0.5 0.5 2938940 # equilibrate thermo 50 run 500 Neighbor list info ... 1 neighbor list requests update every 20 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4 -> bins = 12 12 12 Memory usage per processor = 2.10344 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 50 0.61546984 -5.9273631 0 -5.0043892 -0.80234884 100 0.58816457 -6.0381041 0 -5.1560778 -1.4213766 150 0.54978107 -6.0786179 0 -5.2541524 -1.6676166 200 0.52617482 -6.1036411 0 -5.3145762 -1.8461101 250 0.52287422 -6.1266535 0 -5.3425383 -1.9824146 300 0.5108217 -6.1212898 0 -5.3552488 -1.9340949 350 0.51609466 -6.1301783 0 -5.3562299 -1.9779768 400 0.50869337 -6.1435002 0 -5.3806509 -2.0654599 450 0.50821435 -6.1436659 0 -5.381535 -2.0660991 500 0.51057155 -6.138733 0 -5.3730671 -2.0305015 Loop time of 0.474689 on 4 procs for 500 steps with 4000 atoms Performance: 455034.992 tau/day, 1053.322 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31692 | 0.32816 | 0.35039 | 2.3 | 69.13 Neigh | 0.042872 | 0.044288 | 0.046693 | 0.7 | 9.33 Comm | 0.043676 | 0.070658 | 0.084897 | 6.0 | 14.89 Output | 0.00025439 | 0.0002867 | 0.00030446 | 0.1 | 0.06 Modify | 0.02728 | 0.028604 | 0.030571 | 0.8 | 6.03 Other | | 0.002697 | | | 0.57 Nlocal: 1000 ave 1027 max 969 min Histogram: 1 0 0 1 0 0 0 0 1 1 Nghost: 2885.25 ave 2911 max 2861 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 37772 ave 38810 max 36870 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 151088 Ave neighs/atom = 37.772 Neighbor list builds = 25 Dangerous builds not checked # instantaneous temp for control fix 10 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol # time-average temp for control #fix ave all ave/time 5 20 100 c_thermo_temp #fix 10 all controller 100 1.0 0.5 0.0 0.0 # f_ave 1.5 tcontrol # run with controller run 2500 Memory usage per processor = 2.10344 Mbytes Step Temp E_pair E_mol TotEng Press 500 0.51057155 -6.138733 0 -5.3730671 -2.0305015 550 0.50420106 -6.1501845 0 -5.394072 -2.095219 600 0.5075585 -6.1512444 0 -5.390097 -2.0925064 650 0.61394102 -6.0420986 0 -5.1214173 -1.4274822 700 0.67032315 -5.965645 0 -4.9604117 -0.9694324 750 0.7995115 -5.8169475 0 -4.6179801 -0.13608729 800 0.87610143 -5.7296899 0 -4.4158663 0.40557198 850 0.96383524 -5.5956055 0 -4.1502141 1.1534463 900 1.0207275 -5.5145367 0 -3.9838283 1.6360277 950 1.0984003 -5.4082226 0 -3.7610341 2.2188238 1000 1.139839 -5.3115591 0 -3.6022281 2.7535047 1050 1.2025815 -5.2255494 0 -3.422128 3.2200737 1100 1.2595149 -5.1728043 0 -3.2840043 3.5501607 1150 1.3025925 -5.1191016 0 -3.1657013 3.8402647 1200 1.3678555 -5.0639122 0 -3.0126419 4.1910384 1250 1.3875027 -5.0214839 0 -2.9407501 4.404731 1300 1.3985783 -4.9905716 0 -2.8932285 4.5357644 1350 1.404464 -4.9440099 0 -2.8378405 4.7567965 1400 1.4439169 -4.9177331 0 -2.7523992 4.9211759 1450 1.4567014 -4.9145471 0 -2.7300412 4.9141048 1500 1.4538545 -4.9471549 0 -2.7669183 4.7845287 1550 1.4754919 -4.9216982 0 -2.7090137 4.9066693 1600 1.4836876 -4.9031127 0 -2.6781377 4.9962941 1650 1.4952819 -4.8996673 0 -2.6573052 5.0717102 1700 1.4951735 -4.8997078 0 -2.6575083 5.038247 1750 1.4776262 -4.8819892 0 -2.666104 5.1218618 1800 1.4696068 -4.8977646 0 -2.6939055 5.0316078 1850 1.4826885 -4.8925271 0 -2.6690504 5.0910199 1900 1.5071931 -4.9033121 0 -2.6430877 5.0838357 1950 1.4661426 -4.8827745 0 -2.6841104 5.0760354 2000 1.4767078 -4.9109185 0 -2.6964105 4.9734933 2050 1.4937469 -4.9028545 0 -2.6627943 5.0569847 2100 1.4773117 -4.8404457 0 -2.6250321 5.309595 2150 1.5092661 -4.9133618 0 -2.6500287 4.9779751 2200 1.4704363 -4.8641645 0 -2.6590615 5.1531222 2250 1.4983843 -4.8637168 0 -2.6167023 5.1627163 2300 1.5099457 -4.8616382 0 -2.5972859 5.2308054 2350 1.5175717 -4.8659949 0 -2.5902064 5.2342039 2400 1.4882052 -4.8943652 0 -2.6626154 5.0296201 2450 1.5095317 -4.874837 0 -2.6111055 5.2093244 2500 1.4868645 -4.8498 0 -2.6200609 5.2901738 2550 1.5321845 -4.8990536 0 -2.6013514 5.0684999 2600 1.4471055 -4.8422313 0 -2.6721158 5.2581052 2650 1.5274854 -4.8477035 0 -2.5570481 5.2963179 2700 1.532968 -4.824428 0 -2.5255508 5.4684052 2750 1.5040089 -4.8364477 0 -2.5809983 5.3343669 2800 1.5052109 -4.8374717 0 -2.5802198 5.3150061 2850 1.510141 -4.8485185 0 -2.5838732 5.2705772 2900 1.4994026 -4.8400966 0 -2.591555 5.3231654 2950 1.5057915 -4.8842358 0 -2.6261131 5.1645778 3000 1.5038806 -4.8661399 0 -2.610883 5.2228747 Loop time of 2.33203 on 4 procs for 2500 steps with 4000 atoms Performance: 463116.726 tau/day, 1072.029 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6173 | 1.6621 | 1.7135 | 3.2 | 71.27 Neigh | 0.2201 | 0.22394 | 0.23011 | 0.9 | 9.60 Comm | 0.22619 | 0.29012 | 0.33801 | 8.8 | 12.44 Output | 0.001302 | 0.0013426 | 0.0013707 | 0.1 | 0.06 Modify | 0.13805 | 0.14195 | 0.14664 | 0.9 | 6.09 Other | | 0.01257 | | | 0.54 Nlocal: 1000 ave 1014 max 988 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 2705.25 ave 2718 max 2687 min Histogram: 1 0 0 0 1 0 0 0 0 2 Neighs: 37851.2 ave 39431 max 36724 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 151405 Ave neighs/atom = 37.8513 Neighbor list builds = 125 Dangerous builds not checked Total wall time: 0:00:02