LAMMPS (21 May 2008) # 3d Lennard-Jones melt boundary p p p variable x index 1 variable y index 1 variable z index 1 variable xx equal 10*$x variable xx equal 10*1 variable yy equal 10*$y variable yy equal 10*1 variable zz equal 30*$z variable zz equal 30*1 units lj atom_style atomic lattice sc 1.0 Lattice spacing in x,y,z = 1 1 1 region box block 0 ${xx} 0 ${yy} 0 ${zz} region box block 0 10 0 ${yy} 0 ${zz} region box block 0 10 0 10 0 ${zz} region box block 0 10 0 10 0 30 create_box 1 box Created orthogonal box = (0 0 0) to (10 10 30) 1 by 1 by 1 processor grid create_atoms 1 box Created 3000 atoms mass 1 1.0 velocity all create 0.694 8700 loop geom pair_style lj/cut 3.0 pair_coeff 1 1 1.0 1.0 3.0 neighbor 0.3 bin neigh_modify delay 0 every 20 check no fix 1 all nve fix 2 all thermal/conductivity 100 z 20 dump 1 all atom 50 dump.lj compute ke all ke/atom variable temp atom c_ke[]/1.5 fix 3 all ave/spatial 10 100 1000 z lower 0.05 v_temp file tmp.profile units reduced thermo 100 run 10000 Memory usage per processor = 3.49625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.694 -4.0291199 0 -2.9884669 17.443669 100 1.4782874 -5.2621068 0 -3.0454148 12.57685 200 1.5082907 -5.308289 0 -3.046607 12.427981 300 1.4938232 -5.2869573 0 -3.0469694 12.515124 400 1.4872297 -5.2771452 0 -3.0470443 12.522148 500 1.4992466 -5.2951109 0 -3.0469906 12.502919 600 1.5242699 -5.3333073 0 -3.0476647 12.329182 700 1.5032772 -5.302176 0 -3.0480118 12.442551 800 1.5312481 -5.3438381 0 -3.0477316 12.247394 900 1.5158554 -5.3215649 0 -3.0485397 12.346306 1000 1.537051 -5.3533714 0 -3.0485635 12.209298 1100 1.5003459 -5.2983852 0 -3.0486166 12.45567 1200 1.5396133 -5.3572196 0 -3.0485695 12.193018 1300 1.5175921 -5.3240707 0 -3.0484414 12.336742 1400 1.5001216 -5.2986566 0 -3.0492243 12.475061 1500 1.4879073 -5.28016 0 -3.049043 12.55064 1600 1.5112283 -5.315114 0 -3.0490271 12.368292 1700 1.5009425 -5.2996573 0 -3.048994 12.451321 1800 1.4991024 -5.2972602 0 -3.0493561 12.445913 1900 1.5294484 -5.3427292 0 -3.0493214 12.20151 2000 1.5027065 -5.3027641 0 -3.0494556 12.455606 2100 1.5133503 -5.3189684 0 -3.0496996 12.375763 2200 1.5051748 -5.3071969 0 -3.0501872 12.406548 2300 1.5231197 -5.3335787 0 -3.0496606 12.304181 2400 1.5100041 -5.3141815 0 -3.0499304 12.366761 2500 1.5062979 -5.3091729 0 -3.0504793 12.417746 2600 1.5324071 -5.3486182 0 -3.0507738 12.253091 2700 1.5309797 -5.3467492 0 -3.0510451 12.255636 2800 1.5325505 -5.3492299 0 -3.0511705 12.234241 2900 1.5050418 -5.3075037 0 -3.0506934 12.433329 3000 1.5087256 -5.3129384 0 -3.0506043 12.383686 3100 1.5079754 -5.3124507 0 -3.0512416 12.376225 3200 1.5181611 -5.3280133 0 -3.0515306 12.268204 3300 1.5286401 -5.3437122 0 -3.0515164 12.282573 3400 1.5154027 -5.3240311 0 -3.0516849 12.325463 3500 1.5604841 -5.3919583 0 -3.0520123 12.013716 3600 1.4892744 -5.2850888 0 -3.0519219 12.521859 3700 1.5138995 -5.3224591 0 -3.0523667 12.390772 3800 1.5149954 -5.3239261 0 -3.0521904 12.317083 3900 1.4892633 -5.2856074 0 -3.052457 12.50053 4000 1.5189646 -5.3303975 0 -3.0527101 12.323396 4100 1.4963683 -5.2964804 0 -3.0526762 12.436636 4200 1.5234189 -5.3375825 0 -3.0532159 12.285331 4300 1.5203863 -5.3327522 0 -3.0529329 12.324492 4400 1.4807362 -5.2733658 0 -3.0530019 12.578849 4500 1.5070721 -5.312847 0 -3.0529923 12.382169 4600 1.5182774 -5.3300034 0 -3.0533465 12.293165 4700 1.5089145 -5.3160921 0 -3.0534748 12.377904 4800 1.5437935 -5.368877 0 -3.0539586 12.150394 4900 1.4981975 -5.3000248 0 -3.0534776 12.434825 5000 1.5295187 -5.3476976 0 -3.0541842 12.255199 5100 1.5461222 -5.3726256 0 -3.0542154 12.147429 5200 1.5248288 -5.3407917 0 -3.0543109 12.291197 5300 1.5145201 -5.3256553 0 -3.0546324 12.338662 5400 1.5116509 -5.3206869 0 -3.0539663 12.363588 5500 1.5119033 -5.3215534 0 -3.0544543 12.345341 5600 1.5185524 -5.3319754 0 -3.0549061 12.321138 5700 1.5207064 -5.3346886 0 -3.0543894 12.275353 5800 1.5372217 -5.3598497 0 -3.0547858 12.181495 5900 1.5058707 -5.3131065 0 -3.0550535 12.404009 6000 1.5035509 -5.3098413 0 -3.0552667 12.372241 6100 1.5311814 -5.3516703 0 -3.0556638 12.217899 6200 1.5269906 -5.3455347 0 -3.0558123 12.271675 6300 1.5140671 -5.3257266 0 -3.055383 12.348971 6400 1.4977549 -5.301196 0 -3.0553125 12.457862 6500 1.49618 -5.2993291 0 -3.0558072 12.478574 6600 1.5148136 -5.3276334 0 -3.0561705 12.288062 6700 1.5074862 -5.3166406 0 -3.0561651 12.397639 6800 1.5144128 -5.3271141 0 -3.0562521 12.348912 6900 1.512855 -5.3250575 0 -3.0565313 12.353187 7000 1.5012265 -5.307383 0 -3.056294 12.42217 7100 1.5103963 -5.3214453 0 -3.0566061 12.342246 7200 1.500006 -5.3064546 0 -3.0571956 12.421491 7300 1.4935531 -5.2967018 0 -3.0571189 12.469275 7400 1.5169667 -5.3319084 0 -3.0572168 12.302341 7500 1.5499643 -5.3820919 0 -3.0579204 12.123097 7600 1.5155487 -5.3305171 0 -3.0579519 12.304311 7700 1.5189229 -5.3351725 0 -3.0575476 12.307176 7800 1.5002862 -5.3072092 0 -3.05753 12.389476 7900 1.5246261 -5.3441981 0 -3.0580213 12.227646 8000 1.5329393 -5.3567076 0 -3.0580651 12.227256 8100 1.4893394 -5.2912296 0 -3.0579651 12.451738 8200 1.5013114 -5.3091265 0 -3.05791 12.396731 8300 1.4855229 -5.2856689 0 -3.0581273 12.453282 8400 1.5119679 -5.3257089 0 -3.058513 12.35229 8500 1.5089934 -5.3214182 0 -3.0586826 12.336291 8600 1.5050655 -5.3157262 0 -3.0588805 12.362264 8700 1.5148732 -5.3309748 0 -3.0594224 12.28968 8800 1.5340816 -5.3596833 0 -3.0593279 12.189616 8900 1.5322239 -5.3569537 0 -3.0593839 12.154043 9000 1.4886624 -5.2916922 0 -3.059443 12.489811 9100 1.4736675 -5.2692804 0 -3.0595159 12.617762 9200 1.4928689 -5.2980161 0 -3.0594591 12.468498 9300 1.5167379 -5.3346239 0 -3.0602755 12.310779 9400 1.5310505 -5.3561094 0 -3.0602991 12.197079 9500 1.5335913 -5.3596128 0 -3.0599926 12.170879 9600 1.5198328 -5.3394244 0 -3.0604351 12.260952 9700 1.4732483 -5.269053 0 -3.0599172 12.601444 9800 1.4991554 -5.3086085 0 -3.0606249 12.399947 9900 1.5117394 -5.3276188 0 -3.0607657 12.301495 10000 1.4930312 -5.2993012 0 -3.0605009 12.436214 Loop time of 153.578 on 1 procs for 10000 steps with 3000 atoms Pair time (%) = 133.496 (86.9241) Neigh time (%) = 11.5889 (7.54593) Comm time (%) = 3.64159 (2.37117) Outpt time (%) = 1.51677 (0.987627) Other time (%) = 3.3344 (2.17115) Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224682 ave 224682 max 224682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224682 Ave neighs/atom = 74.894 Neighbor list builds = 500 Dangerous builds = 0