LAMMPS (30 Apr 2015) # 2d circle of particles inside a box with LJ walls variable b index 0 variable x index 50 variable y index 20 variable d index 20 variable v index 5 variable w index 2 units lj dimension 2 atom_style atomic boundary f f p lattice hex 0.85 Lattice spacing in x,y,z = 1.16553 2.01877 1.16553 region box block 0 $x 0 $y -0.5 0.5 region box block 0 50 0 $y -0.5 0.5 region box block 0 50 0 20 -0.5 0.5 create_box 1 box Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767) 2 by 2 by 1 MPI processor grid region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2) region circle sphere 11 6.7735026918962581988 0.0 10 create_atoms 1 region circle Created 361 atoms mass 1 1.0 velocity all create 0.5 87287 loop geom velocity all set $v $w 0 sum yes velocity all set 5 $w 0 sum yes velocity all set 5 2 0 sum yes pair_style lj/cut 2.5 pair_coeff 1 1 10.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 all nve fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5 fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5 comm_style tiled fix 10 all balance 50 0.9 rcb #compute 1 all property/atom proc #variable p atom c_1%10 #dump 2 all custom 50 tmp.dump id v_p x y z #dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02 #variable colors string # "red green blue yellow white # purple pink orange lime gray" #dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} thermo_style custom step temp epair press f_10[3] f_10 thermo 100 run 10000 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes master list distance cutoff = 2.8 Memory usage per processor = 2.48839 Mbytes Step Temp E_pair Press 10[3] 10 0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316 100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709 200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102 300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906 400 26.522239 -29.965537 6.6787858 1.1855956 1.0083102 500 25.725591 -29.168034 0.67065285 1.2520776 1.0083102 600 26.247693 -29.692706 7.9887712 1.3074792 1.0083102 700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102 800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102 900 23.635295 -27.372963 9.029962 1.1634349 1.0083102 1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906 1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906 1200 17.214458 -20.726965 6.3578915 1.0304709 1.0193906 1300 16.423942 -19.757195 3.9029703 1.1191136 1.0083102 1400 14.992964 -18.077286 1.7609943 1.0858726 1.0193906 1500 14.059514 -17.127677 0.72639058 1.0637119 1.0083102 1600 13.698773 -16.691536 1.8971735 1.0415512 1.0083102 1700 13.184191 -16.185346 1.8630222 1.0415512 1.0083102 1800 12.949877 -16.028407 1.7247963 1.0969529 1.0083102 1900 12.936446 -15.911706 1.5186066 1.0526316 1.0193906 2000 12.505529 -15.403674 1.3675221 1.0637119 1.0083102 2100 12.489764 -15.364949 1.5970061 1.0415512 1.0083102 2200 12.025834 -14.859898 1.0791469 1.0415512 1.0193906 2300 11.794308 -14.640425 1.0811736 1.1191136 1.0193906 2400 11.851383 -14.711643 1.0192235 1.0304709 1.0193906 2500 11.355893 -14.113295 1.9319761 1.0193906 1.0193906 2600 11.222343 -13.986905 1.1041668 1.0415512 1.0083102 2700 11.369731 -14.121962 1.3170052 1.0304709 1.0193906 2800 11.079203 -13.708929 0.79334821 1.0083102 1.0083102 2900 10.773067 -13.394152 1.4982518 1.0304709 1.0193906 3000 10.892764 -13.52233 1.2180782 1.0415512 1.0304709 3100 11.001687 -13.674749 1.1645569 1.0526316 1.0304709 3200 10.649286 -13.382677 1.0583139 1.0415512 1.0193906 3300 10.514631 -13.217705 1.3514492 1.0415512 1.0083102 3400 10.151353 -12.828103 1.1465149 1.0193906 1.0083102 3500 10.554359 -13.221088 0.83912569 1.0193906 1.0083102 3600 9.9853731 -12.871036 1.2920983 1.0083102 1.0083102 3700 9.9660476 -12.654337 1.4997415 1.0193906 1.0083102 3800 9.8890621 -12.596805 1.4418485 1.0193906 1.0193906 3900 9.483282 -12.185658 0.99044386 1.0193906 1.0083102 4000 8.9936159 -11.625267 1.224961 1.0304709 1.0304709 4100 9.2618611 -11.919607 1.2251011 1.0304709 1.0193906 4200 8.8542509 -11.524339 0.92352142 1.0304709 1.0193906 4300 9.038485 -11.670248 1.5834321 1.0304709 1.0193906 4400 8.9493715 -11.569957 1.2127124 1.0193906 1.0083102 4500 8.7758645 -11.414209 1.2210127 1.0304709 1.0193906 4600 8.7346152 -11.332848 0.88041846 1.0083102 1.0083102 4700 8.8577769 -11.482483 0.68468531 1.0304709 1.0083102 4800 8.7909916 -11.450019 0.8737893 1.0083102 1.0304709 4900 8.314233 -10.8929 0.98560176 1.0415512 1.0083102 5000 8.2414763 -10.841934 0.63350319 1.0415512 1.0193906 5100 8.4664954 -11.0405 0.8281031 1.0193906 1.0083102 5200 8.0107663 -10.575915 1.132358 1.0193906 1.0193906 5300 8.2608955 -10.87756 1.1142549 1.0193906 1.0083102 5400 8.1292036 -10.696836 1.1036934 1.0415512 1.0083102 5500 7.9955682 -10.586337 0.41580511 1.0304709 1.0193906 5600 8.0170525 -10.562609 0.29443849 1.0304709 1.0193906 5700 8.1041297 -10.709608 0.44705545 1.0415512 1.0083102 5800 7.9760502 -10.53919 0.92282224 1.0415512 1.0083102 5900 8.2371884 -10.832509 1.2113168 1.0304709 1.0193906 6000 7.5399669 -10.061349 0.45157463 1.0304709 1.0193906 6100 7.7373808 -10.266548 0.96576482 1.0304709 1.0304709 6200 7.6461587 -10.187003 0.67322589 1.0304709 1.0193906 6300 7.4867499 -10.111949 0.78995902 1.0193906 1.0083102 6400 7.2355762 -9.7306616 0.95665677 1.0193906 1.0083102 6500 7.1003746 -9.5838367 1.1355825 1.0304709 1.0193906 6600 7.3683316 -9.8747381 0.76946743 1.0415512 1.0193906 6700 7.1175533 -9.6036902 0.61782064 1.0304709 1.0083102 6800 7.2909843 -9.7933269 0.68779055 1.0083102 1.0193906 6900 7.0430777 -9.5500273 0.557972 1.0304709 1.0083102 7000 6.820865 -9.3559604 0.50013416 1.0193906 1.0083102 7100 6.8987277 -9.3991085 0.79584203 1.0193906 1.0304709 7200 6.9844115 -9.5053848 1.1238865 1.0083102 1.0083102 7300 7.2023936 -9.7504736 0.95360395 1.0637119 1.0083102 7400 7.1549227 -9.6811791 0.26702828 1.0304709 1.0193906 7500 7.5795631 -10.109514 0.26594292 1.0193906 1.0193906 7600 7.1493172 -9.64143 0.70057871 1.0193906 1.0083102 7700 6.87253 -9.3712281 0.53620389 1.0304709 1.0193906 7800 7.2518947 -9.7781315 1.117414 1.0304709 1.0193906 7900 7.0083044 -9.5047059 0.63960151 1.0193906 1.0193906 8000 6.8951011 -9.4363474 0.61097345 1.0304709 1.0083102 8100 7.1545654 -9.6664376 0.9217036 1.0193906 1.0193906 8200 7.0259365 -9.523774 0.3976321 1.0193906 1.0193906 8300 6.8000736 -9.3039072 0.44970022 1.0304709 1.0193906 8400 6.6404743 -9.1416398 0.79351567 1.0304709 1.0083102 8500 6.745208 -9.2316347 0.61164027 1.0415512 1.0083102 8600 6.2493721 -8.701589 0.44798212 1.0304709 1.0083102 8700 6.3052745 -8.7551668 0.88018669 1.0083102 1.0193906 8800 6.3273372 -8.7742545 0.55332042 1.0193906 1.0193906 8900 6.2496438 -8.6922655 0.70345417 1.0415512 1.0083102 9000 6.4515989 -8.9048762 0.483959 1.0304709 1.0193906 9100 6.1959749 -8.6487957 0.96086129 1.0083102 1.0083102 9200 6.2716603 -8.7327496 1.0034895 1.0193906 1.0193906 9300 6.3778361 -8.8315327 0.69080986 1.0193906 1.0304709 9400 6.4512359 -8.9154216 1.1151428 1.0193906 1.0193906 9500 6.5260897 -8.9974427 0.85839534 1.0304709 1.0193906 9600 6.3310464 -8.7986745 0.81119755 1.0193906 1.0193906 9700 6.2176828 -8.6696475 0.46509299 1.0193906 1.0083102 9800 5.7986531 -8.238854 0.3168254 1.0193906 1.0083102 9900 5.6764786 -8.1210143 0.86807381 1.0193906 1.0083102 10000 5.8112627 -8.2366032 1.0200393 1.0415512 1.0083102 Loop time of 0.343422 on 4 procs for 10000 steps with 361 atoms Pair time (%) = 0.0779191 (22.689) Neigh time (%) = 0.0711406 (20.7152) Comm time (%) = 0.10753 (31.3112) Outpt time (%) = 0.00158221 (0.460717) Other time (%) = 0.0852507 (24.8239) Nlocal: 90.25 ave 91 max 89 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 31 ave 38 max 18 min Histogram: 1 0 0 0 0 0 0 1 1 1 Neighs: 269 ave 461 max 155 min Histogram: 1 1 0 1 0 0 0 0 0 1 Total # of neighbors = 1076 Ave neighs/atom = 2.98061 Neighbor list builds = 3680 Dangerous builds = 0