LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 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 Time spent = 0.000404358 secs 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 ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 42 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.041 | 3.047 | 3.059 Mbytes Step Temp E_pair Press f_10[3] f_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 1.0193906 600 26.247693 -29.692706 7.9887712 1.3074792 1.0193906 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 17.214459 -20.726965 6.3578918 1.0304709 1.0083102 1300 16.42412 -19.757358 3.9027527 1.1191136 1.0193906 1400 15.030721 -18.114099 1.7564242 1.1523546 1.0193906 1500 13.81681 -16.902783 1.1577715 1.0858726 1.0083102 1600 13.686443 -16.661545 1.5415714 1.0969529 1.0083102 1700 13.019794 -16.066239 2.0360985 1.0526316 1.0083102 1800 12.297559 -15.3505 2.3411708 1.0858726 1.0083102 1900 12.279142 -15.287559 1.6641576 1.0415512 1.0083102 2000 12.230052 -15.192836 1.0975388 1.0415512 1.0193906 2100 11.697549 -14.599737 1.6237216 1.0969529 1.0083102 2200 11.682062 -14.610972 1.4641234 1.0747922 1.0083102 2300 11.075799 -13.986408 1.3034228 1.0637119 1.0083102 2400 11.362073 -14.290331 1.4934327 1.0304709 1.0083102 2500 11.100258 -14.006922 1.5476543 1.0415512 1.0193906 2600 11.12995 -14.013738 1.648208 1.0526316 1.0193906 2700 10.709161 -13.560172 1.396234 1.0193906 1.0083102 2800 10.827433 -13.654426 1.0691842 1.0304709 1.0083102 2900 10.653946 -13.622298 1.0985321 1.0304709 1.0083102 3000 10.277755 -13.110194 0.80184675 1.0304709 1.0083102 3100 9.9099809 -12.702359 1.0351594 1.0304709 1.0193906 3200 9.7539825 -12.558768 0.54465848 1.0526316 1.0083102 3300 10.126666 -12.949441 0.64914734 1.0304709 1.0083102 3400 9.5324496 -12.338741 1.2896056 1.0193906 1.0193906 3500 9.4041639 -12.170248 0.72157285 1.0304709 1.0083102 3600 9.2601291 -12.094438 1.1638062 1.0415512 1.0193906 3700 9.7052324 -12.503428 1.0681965 1.0193906 1.0193906 3800 9.1757619 -11.95576 1.2517655 1.0637119 1.0083102 3900 9.2622488 -12.036744 0.49874718 1.0193906 1.0083102 4000 8.8510215 -11.634558 1.0887428 1.0415512 1.0193906 4100 8.3821331 -11.145234 0.91008971 1.0193906 1.0083102 4200 8.2295054 -10.970304 0.5181043 1.0304709 1.0083102 4300 8.2161013 -10.942353 0.42128421 1.0304709 1.0193906 4400 7.7366945 -10.4592 0.79646198 1.0304709 1.0193906 4500 7.6089407 -10.446852 1.0059975 1.0083102 1.0193906 4600 7.6662499 -10.406613 1.7369986 1.0193906 1.0083102 4700 7.9515739 -10.665324 0.73173058 1.0193906 1.0083102 4800 7.7580664 -10.520311 1.1065958 1.0304709 1.0083102 4900 7.561205 -10.291568 0.97923495 1.0083102 1.0193906 5000 7.4169102 -10.130439 1.1566293 1.0193906 1.0193906 5100 7.5994418 -10.310725 1.1081236 1.0193906 1.0193906 5200 7.4637026 -10.211945 0.46308591 1.0193906 1.0083102 5300 7.5864081 -10.289039 0.55146387 1.0415512 1.0083102 5400 7.2190688 -9.8943729 0.56255805 1.0193906 1.0193906 5500 7.3953465 -10.112294 0.49166363 1.0193906 1.0193906 5600 7.3584536 -10.027488 0.69227871 1.0193906 1.0193906 5700 6.932639 -9.6121874 0.67344283 1.0304709 1.0083102 5800 7.088604 -9.7715725 0.20307999 1.0193906 1.0193906 5900 6.9761247 -9.6446998 0.90406994 1.0083102 1.0083102 6000 6.8763621 -9.5236579 0.57873884 1.0415512 1.0083102 6100 6.939987 -9.5929188 0.36904108 1.0304709 1.0083102 6200 6.820038 -9.4635599 0.63193653 1.0304709 1.0083102 6300 6.8288347 -9.4833639 0.41971515 1.0415512 1.0304709 6400 6.8690672 -9.5446244 1.0201589 1.0415512 1.0193906 6500 6.4727631 -9.1148404 0.80775699 1.0193906 1.0193906 6600 6.7113328 -9.3554765 0.61684835 1.0083102 1.0083102 6700 6.5896516 -9.2696941 0.58593745 1.0526316 1.0193906 6800 6.5609717 -9.2314045 1.2897992 1.0193906 1.0083102 6900 6.6225137 -9.2809347 0.47677707 1.0415512 1.0083102 7000 6.6617661 -9.3147214 0.72415312 1.0304709 1.0193906 7100 6.5773856 -9.2843036 0.7800794 1.0304709 1.0083102 7200 6.7300254 -9.4233488 0.73403634 1.0193906 1.0193906 7300 6.8497011 -9.4992354 0.97755826 1.0304709 1.0193906 7400 6.5848304 -9.2649536 0.89449647 1.0526316 1.0193906 7500 6.6468599 -9.3004561 0.53259674 1.0304709 1.0083102 7600 6.7096387 -9.3824628 0.40095675 1.0193906 1.0083102 7700 6.6205931 -9.2612947 0.44113095 1.0083102 1.0083102 7800 6.444935 -9.073124 0.47355329 1.0193906 1.0083102 7900 6.6143353 -9.2763501 0.57936627 1.0193906 1.0083102 8000 6.5718284 -9.2099799 0.88048189 1.0637119 1.0083102 8100 6.9155381 -9.5644544 0.36029314 1.0415512 1.0083102 8200 6.4217261 -9.0582117 0.4577164 1.0193906 1.0193906 8300 6.4639521 -9.0911283 0.50560328 1.0193906 1.0193906 8400 6.2047897 -8.8357836 0.71150301 1.0083102 1.0083102 8500 6.5688691 -9.2701491 0.5963871 1.0193906 1.0083102 8600 6.6803448 -9.3311473 0.47008064 1.0304709 1.0083102 8700 6.4794219 -9.1136868 0.97764575 1.0193906 1.0193906 8800 6.3899651 -9.0655629 0.72557611 1.0083102 1.0193906 8900 6.4446062 -9.1121453 0.53050589 1.0193906 1.0083102 9000 6.7012614 -9.3365992 0.63041848 1.0415512 1.0083102 9100 6.3982388 -9.0510004 0.34575359 1.0415512 1.0083102 9200 6.9775773 -9.6647109 0.97993232 1.0304709 1.0193906 9300 6.5504231 -9.2113542 0.58697844 1.0193906 1.0193906 9400 6.6900283 -9.3954145 0.40867465 1.0083102 1.0193906 9500 6.3553229 -8.9965934 0.60133843 1.0526316 1.0193906 9600 6.4861076 -9.1404384 1.0033387 1.0193906 1.0193906 9700 6.469481 -9.1202491 0.85523385 1.0083102 1.0193906 9800 6.5508552 -9.188341 0.6068644 1.0304709 1.0083102 9900 6.4355199 -9.1044882 0.83288252 1.0304709 1.0193906 10000 6.4850092 -9.1433721 0.58691238 1.0193906 1.0193906 Loop time of 0.418243 on 4 procs for 10000 steps with 361 atoms Performance: 10328920.895 tau/day, 23909.539 timesteps/s 87.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062269 | 0.073833 | 0.096031 | 4.9 | 17.65 Neigh | 0.066658 | 0.072882 | 0.084956 | 2.7 | 17.43 Comm | 0.10814 | 0.13013 | 0.14677 | 4.4 | 31.11 Output | 0.0015733 | 0.0017747 | 0.0023153 | 0.7 | 0.42 Modify | 0.060045 | 0.060904 | 0.061674 | 0.3 | 14.56 Other | | 0.07872 | | | 18.82 Nlocal: 90.25 ave 92 max 89 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 33.25 ave 57 max 13 min Histogram: 1 0 0 0 2 0 0 0 0 1 Neighs: 309.25 ave 496 max 125 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 1237 Ave neighs/atom = 3.42659 Neighbor list builds = 3620 Dangerous builds = 0 Total wall time: 0:00:00