LAMMPS (5 Oct 2016) # 2d SRD test: big + small particles units lj atom_style sphere atom_modify first big dimension 2 # create big particles with sigma 1.0 lattice sq 0.4 Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 region box block 0 10 0 10 -0.5 0.5 create_box 2 box Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) 2 by 2 by 1 MPI processor grid create_atoms 1 region box Created 100 atoms set type 1 mass 1.0 100 settings made for mass set type 1 diameter 1.0 100 settings made for diameter group big type 1 100 atoms in group big velocity big create 1.44 87287 loop geom # equilibrate big particles pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 pair_coeff 2 2 0.0 1.0 0.0 pair_coeff 1 2 0.0 1.0 0.0 neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 big nve fix 2 all enforce2d run 1000 Neighbor list info ... 1 neighbor list requests 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 = 12 12 2 Memory usage per processor = 3.60121 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -0.54272 0 0.88288 -0.041088 1000 1.8791467 -0.97185784 0 0.8884974 0.61487657 Loop time of 0.0114341 on 4 procs for 1000 steps with 100 atoms Performance: 37781795.071 tau/day, 87457.859 timesteps/s 94.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001864 | 0.0021054 | 0.0024471 | 0.5 | 18.41 Neigh | 0.00081182 | 0.00085837 | 0.00093675 | 0.2 | 7.51 Comm | 0.005461 | 0.0057024 | 0.0059059 | 0.2 | 49.87 Output | 1.3113e-05 | 1.3828e-05 | 1.5974e-05 | 0.0 | 0.12 Modify | 0.00065017 | 0.00068271 | 0.00069666 | 0.1 | 5.97 Other | | 0.002071 | | | 18.12 Nlocal: 25 ave 26 max 23 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 47 ave 48 max 46 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 114.75 ave 124 max 100 min Histogram: 1 0 0 0 0 1 0 0 0 2 Total # of neighbors = 459 Ave neighs/atom = 4.59 Neighbor list builds = 129 Dangerous builds = 0 unfix 1 unfix 2 # add small particles as hi density lattice lattice sq 0.4 Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 region plane block 0 10 0 10 -0.001 0.001 lattice sq 85.0 Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 create_atoms 2 region plane Created 21316 atoms set type 2 mass 0.01 21316 settings made for mass set type 2 diameter 0.0 21316 settings made for diameter group small type 2 21316 atoms in group small velocity small create 1.0 593849 loop geom # delete overlaps # must set 1-2 cutoff to non-zero value pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 pair_coeff 2 2 0.0 1.0 0.0 pair_coeff 1 2 0.0 1.0 0.5 delete_atoms overlap 0.5 small big Neighbor list info ... 2 neighbor list requests 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 = 12 12 2 WARNING: Delete_atoms cutoff > minimum neighbor cutoff (../delete_atoms.cpp:278) Deleted 6700 atoms, new total = 14716 # SRD run reset_timestep 0 neighbor 0.3 bin neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes neigh_modify include big # no pairwise interactions with small particles pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 pair_coeff 2 2 0.0 1.0 0.0 pair_coeff 1 2 0.0 1.0 0.0 # use fix SRD to push small particles out from inside big ones timestep 0.001 fix 1 big nve fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip fix 3 all enforce2d # diagnostics compute tbig big temp variable pebig equal pe*atoms/count(big) variable ebig equal etotal*atoms/count(big) thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] thermo_modify temp tbig WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) thermo 100 #dump 1 all atom 250 dump.srd.mixture #dump 2 all image 250 image.*.jpg type type zoom 1.6 #dump_modify 2 pad 4 adiam 1 1 adiam 2 0.2 #dump 3 all movie 250 movie.mpg type type zoom 1.6 #dump_modify 3 pad 4 adiam 1 1 adiam 2 0.2 run 5000 SRD info: SRD/big particles = 14616 100 big particle diameter max/min = 0.88 0.88 SRD temperature & lamda = 1 0.2 SRD max distance & max velocity = 0.8 40 SRD grid counts: 63 63 1 SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 SRD per actual grid cell = 4.86648 SRD viscosity = 0.463448 big/SRD mass density ratio = 2.12808 WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2884) # of rescaled SRD velocities = 0 ave/max small velocity = 13.2944 24.262 ave/max big velocity = 1.69284 5.10989 Neighbor list info ... 1 neighbor list requests 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 = 12 12 2 Memory usage per processor = 5.3246 Mbytes Step Temp f_2[7] TotEng v_pebig v_ebig Press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] 0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487657 0 0 0 0 0 0 0 0 0 100 1.4044369 3969 0.0030633093 -0.93959598 0.4507966 0.78900119 7464 99 99 0 17 22500 3005 1.028131 0 200 1.1569383 3969 0.0010543995 -0.99020352 0.15516543 0.50132981 7393 82 82 0 43 22500 2996 1.014347 0 300 0.97802835 3969 -0.00019991154 -0.99766705 -0.029418982 0.35789515 7411 90 90 0 84 22500 3001 1.0213725 0 400 1.0992982 3969 0.00055034756 -1.007316 0.080989146 0.35177983 7443 78 78 0 107 22500 2993 1.0451641 0 500 1.0436705 3969 -7.4779704e-05 -1.0442384 -0.011004581 0.15132448 7504 94 94 0 141 22500 3007 1.0236992 0 600 1.0216461 3969 -0.00032426678 -1.0591487 -0.047719099 0.2200765 7508 111 111 0 179 22500 3007 1.0304838 0 700 1.1491339 3969 0.0012328743 -0.95621278 0.18142978 0.80670059 7448 95 95 0 201 22500 2978 1.0099113 0 800 1.0332166 3969 -0.00040684239 -1.0827554 -0.059870926 0.35939225 7453 113 113 0 235 22500 3024 1.0141565 0 900 1.0652211 3969 -6.1337025e-06 -1.0554715 -0.00090263566 0.51460169 7447 97 97 0 259 22500 2982 1.0192735 0 1000 0.92834993 3969 -0.00067681883 -1.0186671 -0.09960066 0.738738 7328 78 78 0 286 22500 2999 1.023841 0 1100 1.0386338 3969 -0.00018904027 -1.0560666 -0.027819166 0.57129719 7449 96 96 0 325 22500 3012 1.0373885 0 1200 0.92218024 3969 -0.00077989365 -1.0277276 -0.11476915 0.48613467 7507 100 100 0 355 22500 3003 1.0254889 0 1300 1.1835318 3969 0.00096836748 -1.0291915 0.14250496 0.62935386 7439 92 92 0 384 22500 2993 1.0289037 0 1400 1.0895805 3969 0.00022072203 -1.0462033 0.032481455 0.49130771 7492 80 80 0 426 22500 3005 1.0083895 0 1500 1.0713283 3969 0.00042008247 -0.99879571 0.061819337 0.63979877 7498 87 87 0 457 22500 3000 1.0009934 0 1600 0.97815063 3969 -0.0005425653 -1.048213 -0.079843909 0.3604669 7533 105 105 0 492 22500 3004 1.0375508 0 1700 1.1626991 3969 0.00048969594 -1.0790084 0.072063654 0.36261544 7493 87 87 0 519 22500 3014 1.0151507 0 1800 0.91077626 3969 -0.001205934 -1.0791337 -0.17746525 0.14204132 7553 77 77 0 554 22500 3001 1.0393648 0 1900 1.073632 3969 0.00048053229 -0.99218055 0.070715131 0.56468311 7660 96 96 0 579 22500 2990 1.0071005 0 2000 1.0516743 3969 -0.00020689596 -1.0716044 -0.03044681 0.28030578 7561 96 96 0 631 22500 3020 1.0222307 0 2100 1.141885 3969 0.00040167415 -1.0713558 0.059110368 0.32604475 7569 69 69 0 662 22500 2968 1.0125404 0 2200 1.2228391 3969 0.0010327668 -1.0586288 0.15198196 0.36038619 7572 86 86 0 691 22500 2979 1.0235277 0 2300 1.1087892 3969 0.00043721167 -1.0333612 0.06434007 0.39699935 7512 68 68 0 716 22500 3022 1.0515275 0 2400 1.0637949 3969 0.00033715078 -1.0035418 0.049615108 0.47092535 7508 82 82 0 742 22500 2997 1.0295291 0 2500 1.0345185 3969 0.00023374535 -0.98977538 0.034397966 0.57463578 7514 89 89 0 778 22500 2986 1.0252443 0 2600 1.1040438 3969 0.00024293233 -1.0572534 0.035749922 0.38043986 7543 82 82 0 811 22500 2995 1.0181075 0 2700 0.96252159 3969 -0.00081483156 -1.072807 -0.11991061 0.2771083 7555 97 97 0 842 22500 2990 1.0125575 0 2800 0.98730039 3969 -0.00037330307 -1.0323627 -0.05493528 0.57796755 7359 88 88 0 866 22500 2981 1.0187945 0 2900 1.056508 3969 0.0003868833 -0.98900914 0.056933747 0.63280739 7485 84 84 0 906 22500 3009 1.0260952 0 3000 0.97367876 3969 -0.0002599408 -1.0021949 -0.038252888 0.66404419 7424 99 99 0 951 22500 2998 1.0143644 0 3100 0.97186052 3969 -0.00084858744 -1.08702 -0.12487813 0.33835871 7502 88 88 0 983 22500 3016 1.0292976 0 3200 0.97992936 3969 -0.0006672966 -1.0683294 -0.098199368 0.45138198 7326 72 72 0 1026 22500 3005 1.023367 0 3300 0.96722828 3969 -0.00034604616 -1.0084802 -0.050924152 0.58525322 7383 70 70 0 1053 22500 2986 1.034213 0 3400 1.1202892 3969 0.00043227098 -1.0454733 0.063612998 0.43718189 7364 85 85 0 1087 22500 2995 1.0158362 0 3500 0.79750662 3969 -0.0014948003 -1.0095064 -0.21997481 0.41132937 7511 90 90 0 1116 22500 2993 1.0182386 0 3600 1.0491778 3969 -0.00010433247 -1.0540396 -0.015353567 0.42315074 7489 95 95 0 1144 22500 2999 1.020922 0 3700 0.9610381 3969 -0.00021690291 -0.98334715 -0.031919432 0.55752687 7496 80 80 0 1172 22500 3019 1.0303605 0 3800 0.76471906 3969 -0.0017426239 -1.0135164 -0.25644453 0.32180761 7518 89 89 0 1213 22500 3008 1.0419804 0 3900 1.086591 3969 0.00018698809 -1.0482079 0.027517167 0.26073092 7462 98 98 0 1246 22500 3005 1.0261112 0 4000 0.82619819 3969 -0.0014452395 -1.0306176 -0.21268144 0.14915039 7545 98 98 0 1287 22500 3008 1.0352711 0 4100 0.95064219 3969 -0.00053545528 -1.0199334 -0.0787976 0.39089361 7572 85 85 0 1318 22500 3001 1.0372179 0 4200 0.90370321 3969 -0.0007185822 -1.0004127 -0.10574656 0.47384816 7460 61 61 0 1355 22500 2998 1.012362 0 4300 0.97729216 3969 -0.00029144098 -1.0104077 -0.042888455 0.46030155 7533 70 70 0 1388 22500 3007 1.0223284 0 4400 1.0140429 3969 4.720814e-06 -1.0032078 0.00069471498 0.55984871 7501 88 88 0 1412 22500 2995 1.0285533 0 4500 1.0498677 3969 0.00022703142 -1.0059591 0.033409944 0.61932234 7461 82 82 0 1442 22500 2994 1.0292131 0 4600 0.90182406 3969 -0.00092157839 -1.0284253 -0.13561948 0.59198635 7499 73 73 0 1483 22500 3020 1.0159894 0 4700 1.0138009 3969 -0.00028404538 -1.045463 -0.041800118 0.53428422 7407 78 78 0 1507 22500 3011 1.0058816 0 4800 1.0506575 3969 -0.00043345499 -1.1039381 -0.063787236 0.30643257 7543 87 87 0 1524 22500 2995 1.0210242 0 4900 1.1479137 3969 -0.00019383126 -1.1649587 -0.028524208 0.28842185 7416 91 91 0 1557 22500 2988 1.0063463 0 5000 0.9092746 3969 -0.00087214131 -1.0285262 -0.12834432 0.76635862 7389 85 85 0 1589 22500 3000 1.0157079 0 Loop time of 0.845193 on 4 procs for 5000 steps with 14716 atoms Performance: 511125.916 tau/day, 5915.809 timesteps/s 99.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080214 | 0.010886 | 0.013055 | 1.7 | 1.29 Neigh | 0.0015197 | 0.0018466 | 0.002033 | 0.5 | 0.22 Comm | 0.058729 | 0.061718 | 0.063298 | 0.7 | 7.30 Output | 0.0025218 | 0.0027084 | 0.0029843 | 0.3 | 0.32 Modify | 0.71322 | 0.72561 | 0.73841 | 1.1 | 85.85 Other | | 0.04242 | | | 5.02 Nlocal: 3679 ave 4013 max 3459 min Histogram: 1 0 1 1 0 0 0 0 0 1 Nghost: 48.25 ave 54 max 44 min Histogram: 1 0 1 0 0 1 0 0 0 1 Neighs: 117 ave 136 max 87 min Histogram: 1 0 0 0 0 0 1 1 0 1 Total # of neighbors = 468 Ave neighs/atom = 0.0318021 Neighbor list builds = 250 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:01