LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 = 1.1655347 2.0187654 1.1655347 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 -0.58276737) to (58.276737 40.375308 0.58276737) 2 by 1 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 using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737) create_atoms CPU = 0.001 seconds 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 timestep 0.001 run 10000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 bin: standard Per MPI rank memory allocation (min/avg/max) = 3.061 | 3.066 | 3.071 Mbytes Step Temp E_pair Press f_10[3] f_10 0 25.701528 -29.143179 -1.2407285 2 1.0193906 100 25.842512 -29.285247 0.26525204 1.0193906 1.0027701 200 26.307268 -29.748808 1.8402984 1.0193906 1.0027701 300 26.746717 -30.187064 3.3160966 1.0193906 1.0083102 400 26.877952 -30.317954 5.3251792 1.0304709 1.0027701 500 26.266471 -29.708192 7.9166641 1.0193906 1.0027701 600 26.005495 -29.448014 9.4696736 1.0193906 1.0027701 700 26.321835 -29.763442 8.7529756 1.0304709 1.0027701 800 26.677822 -30.118375 4.840886 1.0193906 1.0027701 900 26.708823 -30.149264 2.8898542 1.0304709 1.0083102 1000 26.373337 -29.814704 1.6422658 1.0193906 1.0027701 1100 25.893585 -29.335362 0.97146057 1.0304709 1.0027701 1200 25.710916 -29.147328 0.80754847 1.0193906 1.0027701 1300 25.76291 -29.201881 0.88170364 1.0304709 1.0027701 1400 26.080337 -29.52159 1.2169926 1.0304709 1.0083102 1500 26.473221 -29.914282 2.3873969 1.0304709 1.0027701 1600 26.738055 -30.178413 4.1057361 1.0304709 1.0027701 1700 26.589182 -30.030057 6.6930875 1.0304709 1.0083102 1800 26.122828 -29.565007 8.897304 1.0304709 1.0027701 1900 26.16025 -29.602425 8.4722268 1.0304709 1.0083102 2000 26.510754 -29.951778 6.6913672 1.0304709 1.0027701 2100 26.732291 -30.172707 4.1328654 1.0193906 1.0083102 2200 26.479423 -29.92049 2.3106996 1.0193906 1.0027701 2300 26.058035 -29.500247 1.2582222 1.0193906 1.0027701 2400 25.732051 -29.175166 0.54231521 1.0304709 1.0083102 2500 25.733864 -29.176523 0.66714018 1.0193906 1.0083102 2600 25.990734 -29.433139 1.2035223 1.0304709 1.0027701 2700 26.383788 -29.82468 2.162696 1.0193906 1.0027701 2800 26.679604 -30.120134 3.6992506 1.0193906 1.0083102 2900 26.600714 -30.041505 5.7237864 1.0304709 1.0027701 3000 26.250766 -29.692594 7.9725502 1.0304709 1.0027701 3100 26.121363 -29.563584 8.9373309 1.0193906 1.0027701 3200 26.477192 -29.918373 7.1092175 1.0193906 1.0027701 3300 26.689536 -30.129977 4.5776139 1.0304709 1.0027701 3400 26.586629 -30.026764 2.7417726 1.0304709 1.0027701 3500 26.220686 -29.659572 1.6498578 1.0304709 1.0027701 3600 25.866231 -29.300814 1.1210814 1.0193906 1.0027701 3700 25.659205 -29.142497 0.88115023 1.0193906 1.0027701 3800 25.68947 -29.145676 1.4621172 1.0304709 1.0027701 3900 25.842813 -29.305171 2.6326543 1.0304709 1.0027701 4000 25.919278 -29.470226 4.5283838 1.0304709 1.0027701 4100 24.903798 -28.514051 8.027658 1.0304709 1.0027701 4200 23.423542 -27.070178 11.619766 1.0304709 1.0083102 4300 22.043492 -25.928725 13.445594 1.0304709 1.0083102 4400 22.154748 -25.970203 12.572064 1.0304709 1.0027701 4500 23.469652 -27.084691 9.6953414 1.0249307 1.0083102 4600 23.645224 -27.247805 6.5087935 1.0249307 1.0027701 4700 23.449403 -26.921826 3.8388213 1.0249307 1.0027701 4800 22.978713 -26.375077 2.2105686 1.0249307 1.0027701 4900 22.547461 -25.880668 1.6287577 1.0138504 1.0083102 5000 22.34432 -25.632296 1.3146711 1.0304709 1.0083102 5100 21.859416 -25.132381 1.4466766 1.0138504 1.0083102 5200 21.854255 -25.131546 1.6303448 1.0138504 1.0027701 5300 21.425171 -24.876722 2.6133634 1.0027701 1.0027701 5400 19.687643 -23.234478 5.4446821 1.0138504 1.0027701 5500 18.102224 -21.98985 7.8007647 1.0138504 1.0027701 5600 17.402396 -21.218157 8.8854058 1.0138504 1.0027701 5700 17.49995 -21.430274 8.8193841 1.0083102 1.0083102 5800 18.01284 -21.490424 8.2097589 1.0083102 1.0083102 5900 17.565819 -21.169657 7.3645475 1.0027701 1.0027701 6000 17.002407 -20.455432 8.0176011 1.0083102 1.0083102 6100 17.527412 -20.899213 6.0280989 1.0027701 1.0027701 6200 17.068329 -20.522823 5.4665249 1.0027701 1.0027701 6300 16.424762 -19.676043 5.1320371 1.0027701 1.0027701 6400 16.186199 -19.427212 4.3019107 1.0027701 1.0027701 6500 15.691963 -18.890331 3.8910044 1.0027701 1.0027701 6600 15.525701 -18.788954 3.5106407 1.0083102 1.0083102 6700 15.641437 -18.744896 2.9139189 1.0027701 1.0083102 6800 15.656899 -18.774587 2.1876061 1.0138504 1.0027701 6900 15.094185 -18.163325 2.3500048 1.0138504 1.0027701 7000 14.991269 -18.044483 2.5047107 1.0249307 1.0027701 7100 14.727757 -17.740443 2.0066013 1.0138504 1.0027701 7200 14.32011 -17.413392 1.5370313 1.0083102 1.0027701 7300 14.153835 -17.154266 2.2823938 1.0138504 1.0027701 7400 13.644555 -16.662895 2.1522299 1.0083102 1.0083102 7500 14.14831 -17.129791 1.5888858 1.0138504 1.0027701 7600 13.625238 -16.591406 1.4121129 1.0138504 1.0027701 7700 13.471137 -16.441146 1.3192621 1.0193906 1.0083102 7800 13.262113 -16.221083 1.516185 1.0083102 1.0027701 7900 13.146175 -16.128839 1.6154309 1.0193906 1.0027701 8000 13.030735 -15.972746 1.5756469 1.0083102 1.0027701 8100 12.742337 -15.790849 1.5660957 1.0138504 1.0027701 8200 13.111618 -16.038849 1.4662027 1.0027701 1.0083102 8300 12.847359 -15.82086 1.9249118 1.0138504 1.0027701 8400 13.136509 -16.066829 1.6715045 1.0138504 1.0027701 8500 12.929796 -15.955279 1.1388437 1.0083102 1.0027701 8600 13.000263 -15.983556 1.5854841 1.0083102 1.0027701 8700 12.524346 -15.443794 1.8406232 1.0083102 1.0027701 8800 12.718004 -15.691429 1.4077935 1.0193906 1.0027701 8900 12.98278 -15.92931 1.5950893 1.0083102 1.0027701 9000 12.444974 -15.506365 1.6085567 1.0249307 1.0027701 9100 12.5341 -15.471682 1.6458191 1.0027701 1.0027701 9200 12.411742 -15.374927 1.7423964 1.0027701 1.0027701 9300 12.613 -15.543866 1.6002664 1.0027701 1.0027701 9400 12.315079 -15.231839 1.7207652 1.0138504 1.0027701 9500 12.49493 -15.406632 1.5330057 1.0138504 1.0027701 9600 12.332602 -15.240282 1.2401605 1.0027701 1.0027701 9700 11.894396 -14.794216 1.4072165 1.0083102 1.0027701 9800 12.140847 -15.113816 1.6174151 1.0027701 1.0083102 9900 12.326936 -15.241095 1.2077951 1.0083102 1.0027701 10000 12.212835 -15.106252 1.2704949 1.0083102 1.0027701 Loop time of 0.177325 on 2 procs for 10000 steps with 361 atoms Performance: 4872405.392 tau/day, 56393.581 timesteps/s, 20.358 Matom-step/s 96.7% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082172 | 0.083041 | 0.08391 | 0.3 | 46.83 Neigh | 0.025221 | 0.025625 | 0.026029 | 0.3 | 14.45 Comm | 0.022461 | 0.026564 | 0.030666 | 2.5 | 14.98 Output | 0.00084416 | 0.00098787 | 0.0011316 | 0.0 | 0.56 Modify | 0.024707 | 0.025096 | 0.025485 | 0.2 | 14.15 Other | | 0.01601 | | | 9.03 Nlocal: 180.5 ave 181 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 38 ave 44 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1018.5 ave 1032 max 1005 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2037 Ave neighs/atom = 5.6426593 Neighbor list builds = 987 Dangerous builds = 0 Total wall time: 0:00:00