LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified) # ------ 2D water balloon ------ # dimension 2 units lj atom_style hybrid rheo bond boundary m m p comm_modify vel yes newton off region box block -40 40 0 80 -0.01 0.01 units box create_box 1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50 Created orthogonal box = (-40 0 -0.01) to (40 80 0.01) 2 by 2 by 1 MPI processor grid region fluid sphere -10 40 0 30 units box side in lattice hex 1.0 Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699 create_atoms 1 region fluid Created 2830 atoms using lattice units in orthogonal box = (-40 0 -0.01) to (40 80 0.01) create_atoms CPU = 0.001 seconds region shell sphere -10 40 0 27 units box side out group shell region shell 544 atoms in group shell set group shell rheo/status 1 Setting atom values ... 544 settings made for rheo/status set group all vx 0.005 vy -0.04 Setting atom values ... 2830 settings made for vx 2830 settings made for vy # ------ Model parameters ------# variable cut equal 3.0 variable n equal 1.0 variable rho0 equal 1.0 variable cs equal 1.0 variable mp equal ${rho0}/${n} variable mp equal 1/${n} variable mp equal 1/1 variable zeta equal 0.05 variable kappa equal 0.01*${rho0}/${mp} variable kappa equal 0.01*1/${mp} variable kappa equal 0.01*1/1 variable dt_max equal 0.1*${cut}/${cs}/3 variable dt_max equal 0.1*3/${cs}/3 variable dt_max equal 0.1*3/1/3 variable eta equal 0.05 variable Cv equal 1.0 variable L equal 1.0 variable Tf equal 1.0 mass * ${mp} mass * 1 timestep 0.1 pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid pair_style hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid pair_style hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid pair_coeff * * rheo pair_coeff * * rheo/solid 1.0 1.0 1.0 special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 1 1 0 = max # of 1-2 neighbors 101 = max # of special neighbors special bonds CPU = 0.000 seconds create_bonds many shell shell 1 0 1.5 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 = 3.3 ghost atom cutoff = 3.3 binsize = 1.65, bins = 49 49 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command create_bonds, occasional attributes: full, newton off pair build: full/bin stencil: full/bin/2d bin: standard (2) pair rheo, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: full/bin/2d bin: standard (3) pair rheo/solid, perpetual, trim from (2) attributes: half, newton off, cut 1.3 pair build: trim stencil: none bin: none Added 1263 bonds, new total = 1263 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 1 1 6 = max # of 1-2 neighbors 101 = max # of special neighbors special bonds CPU = 0.000 seconds special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 bond_style bpm/spring bond_coeff 1 1.0 1.0 1.0 # A lower critical strain allows the balloon to pop #bond_coeff 1 1.0 0.05 1.0 # ------ Drop balloon ------# fix 1 all rheo ${cut} quintic 0 shift surface/detection coordination 22 8 fix 1 all rheo 3 quintic 0 shift surface/detection coordination 22 8 fix 2 all rheo/viscosity * constant ${eta} fix 2 all rheo/viscosity * constant 0.05 fix 3 all rheo/pressure * linear fix 4 all wall/harmonic ylo EDGE 2.0 1.0 1.0 fix 5 all enforce2d compute rho all rheo/property/atom rho compute phase all rheo/property/atom phase compute nbond all nbond/atom # ------ Output & Run ------ # thermo 200 thermo_style custom step time ke press atoms dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_nbond c_rho run 30000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - BPM bond style: doi:10.1039/D3SM01373A @Article{Clemmer2024, author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.}, title = {A soft departure from jamming: the compaction of deformable granular matter under high pressures}, journal = {Soft Matter}, year = 2024, volume = 20, number = 8, pages = {1702--1718} } - @article{PalermoInPrep, journal = {in prep}, title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows}, year = {2024}, author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor}, } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE 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 = 3.3 ghost atom cutoff = 3.3 binsize = 1.65, bins = 49 49 1 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair rheo, perpetual, half/full from (3) attributes: half, newton off pair build: halffull/newtoff stencil: none bin: none (2) pair rheo/solid, perpetual, trim from (1) attributes: half, newton off, cut 1.3 pair build: trim stencil: none bin: none (3) compute RHEO/KERNEL, perpetual attributes: full, newton off pair build: full/bin stencil: full/bin/2d bin: standard (4) compute RHEO/GRAD, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (5) compute RHEO/VSHIFT, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (6) compute RHEO/SURFACE, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 17.63 | 17.64 | 17.65 Mbytes Step Time KinEng Press Atoms 0 0 0.0008125 0.00035927734 2830 200 20 0.0008125 0.00035927734 2830 400 40 0.0008125 0.00035927734 2830 600 60 0.0008125 0.00035927734 2830 800 80 0.0008125 0.00035927734 2830 1000 100 0.0008125 0.00035927734 2830 1200 120 0.0008125 0.00035927734 2830 1400 140 0.0008125 0.00035927734 2830 1600 160 0.0008125 0.00035927734 2830 1800 180 0.0008125 0.00035927734 2830 2000 200 0.0008125 0.00035927734 2830 2200 220 0.0008125 0.00035927734 2830 2400 240 0.00079033569 0.00043037861 2830 2600 260 0.0007549229 0.00045188383 2830 2800 280 0.00072808836 0.00031695003 2830 3000 300 0.0007017958 1.6121754e-05 2830 3200 320 0.00067479047 -0.00015725514 2830 3400 340 0.00064762254 -0.00023361314 2830 3600 360 0.00061960255 -0.00033837679 2830 3800 380 0.0005857206 -0.00051770716 2830 4000 400 0.00055061733 -0.00070309251 2830 4200 420 0.00051884719 -0.0008247795 2830 4400 440 0.00049022236 -0.00099918413 2830 4600 460 0.00046060011 -0.0010923159 2830 4800 480 0.00042900173 -0.0011524571 2830 5000 500 0.00039751503 -0.0012586358 2830 5200 520 0.00036620054 -0.0013973543 2830 5400 540 0.00033130023 -0.0015185231 2830 5600 560 0.00030565892 -0.0016159836 2830 5800 580 0.00028209836 -0.0016925198 2830 6000 600 0.00024695044 -0.0017796892 2830 6200 620 0.00021190635 -0.0018706272 2830 6400 640 0.0001947093 -0.0019146643 2830 6600 660 0.00018903936 -0.0019146199 2830 6800 680 0.00017753371 -0.0019390155 2830 7000 700 0.00015170593 -0.0020247472 2830 7200 720 0.00011509692 -0.0021222209 2830 7400 740 7.9861785e-05 -0.0022033181 2830 7600 760 6.1350463e-05 -0.0022511971 2830 7800 780 6.5269523e-05 -0.0022222806 2830 8000 800 8.5709569e-05 -0.0021089664 2830 8200 820 0.00011746348 -0.0019351493 2830 8400 840 0.00015698134 -0.0017079928 2830 8600 860 0.00019758065 -0.0014618965 2830 8800 880 0.00023338199 -0.0012365832 2830 9000 900 0.00026282353 -0.0010348527 2830 9200 920 0.00028604776 -0.00085287884 2830 9400 940 0.00030388767 -0.000681122 2830 9600 960 0.000317589 -0.00052203521 2830 9800 980 0.00032716728 -0.00037501187 2830 10000 1000 0.00033270692 -0.00025576132 2830 10200 1020 0.00033485986 -0.00016554207 2830 10400 1040 0.00033476763 -9.8525417e-05 2830 10600 1060 0.00033351922 -5.1166347e-05 2830 10800 1080 0.00033161645 -2.0773965e-05 2830 11000 1100 0.00032913022 2.2384421e-07 2830 11200 1120 0.00032618376 1.2304773e-05 2830 11400 1140 0.00032310409 1.3725982e-05 2830 11600 1160 0.0003202128 9.0431945e-06 2830 11800 1180 0.00031760386 -5.3537879e-07 2830 12000 1200 0.00031518884 -1.331708e-05 2830 12200 1220 0.00031283958 -3.0838612e-05 2830 12400 1240 0.0003104901 -5.0038548e-05 2830 12600 1260 0.00030811597 -6.9699925e-05 2830 12800 1280 0.00030555782 -8.9972287e-05 2830 13000 1300 0.00030256671 -0.00011712941 2830 13200 1320 0.00029907961 -0.00015495826 2830 13400 1340 0.00029504656 -0.00020292633 2830 13600 1360 0.0002905184 -0.00024892421 2830 13800 1380 0.00028564542 -0.000295085 2830 14000 1400 0.00028073246 -0.00034571956 2830 14200 1420 0.00027611457 -0.00039341977 2830 14400 1440 0.00027217382 -0.0004281012 2830 14600 1460 0.00026919129 -0.00045342545 2830 14800 1480 0.00026727674 -0.00047323419 2830 15000 1500 0.0002663482 -0.00048423944 2830 15200 1520 0.00026616663 -0.0004816085 2830 15400 1540 0.00026634862 -0.00047573486 2830 15600 1560 0.0002664314 -0.00046803192 2830 15800 1580 0.00026603348 -0.00045753668 2830 16000 1600 0.00026511015 -0.00044676105 2830 16200 1620 0.00026373403 -0.00044075794 2830 16400 1640 0.00026217342 -0.00043684036 2830 16600 1660 0.0002607038 -0.00042774771 2830 16800 1680 0.00025951097 -0.00041603026 2830 17000 1700 0.00025869088 -0.00040302996 2830 17200 1720 0.00025825588 -0.00038415247 2830 17400 1740 0.00025818373 -0.00035742127 2830 17600 1760 0.00025843381 -0.00032854722 2830 17800 1780 0.00025897836 -0.00029821183 2830 18000 1800 0.00025981472 -0.00026108907 2830 18200 1820 0.00026095775 -0.00021731058 2830 18400 1840 0.00026239688 -0.00017030825 2830 18600 1860 0.00026404432 -0.00011868778 2830 18800 1880 0.00026574247 -5.9556286e-05 2830 19000 1900 0.00026729563 2.3014881e-06 2830 19200 1920 0.00026852418 6.2100169e-05 2830 19400 1940 0.00026929086 0.00012090325 2830 19600 1960 0.0002695407 0.00017904223 2830 19800 1980 0.00026929677 0.00023112254 2830 20000 2000 0.00026863577 0.0002756697 2830 20200 2020 0.00026765699 0.0003158399 2830 20400 2040 0.00026646841 0.00035200747 2830 20600 2060 0.00026516938 0.00038018442 2830 20800 2080 0.00026383495 0.00040179111 2830 21000 2100 0.00026252489 0.00042030921 2830 21200 2120 0.00026128616 0.00043466976 2830 21400 2140 0.00026014896 0.00044221445 2830 21600 2160 0.00025912325 0.00044531883 2830 21800 2180 0.00025821515 0.00044661709 2830 22000 2200 0.00025742576 0.00044409089 2830 22200 2220 0.00025674938 0.00043634999 2830 22400 2240 0.00025617111 0.00042630344 2830 22600 2260 0.0002556791 0.00041561603 2830 22800 2280 0.00025525963 0.00040166735 2830 23000 2300 0.00025489538 0.00038430419 2830 23200 2320 0.00025456861 0.0003669402 2830 23400 2340 0.00025426747 0.00034972373 2830 23600 2360 0.00025398353 0.0003302242 2830 23800 2380 0.00025370842 0.00030993088 2830 24000 2400 0.00025344084 0.00029143258 2830 24200 2420 0.00025318683 0.00027421708 2830 24400 2440 0.0002529591 0.00025603123 2830 24600 2460 0.0002527713 0.00023950245 2830 24800 2480 0.00025264228 0.00022644812 2830 25000 2500 0.00025259021 0.00021540748 2830 25200 2520 0.00025262892 0.00020544201 2830 25400 2540 0.00025276229 0.00019845807 2830 25600 2560 0.0002529876 0.00019449958 2830 25800 2580 0.00025329374 0.00019082606 2830 26000 2600 0.00025366066 0.00018700064 2830 26200 2620 0.00025406164 0.00018426061 2830 26400 2640 0.00025446737 0.00018098339 2830 26600 2660 0.00025484714 0.00017471869 2830 26800 2680 0.00025516604 0.00016565557 2830 27000 2700 0.00025538911 0.00015493626 2830 27200 2720 0.00025548177 0.00014075592 2830 27400 2740 0.00025541168 0.00012205573 2830 27600 2760 0.00025514889 0.00010039772 2830 27800 2780 0.00025467547 7.7069215e-05 2830 28000 2800 0.0002539915 5.1158042e-05 2830 28200 2820 0.00025312083 2.3468384e-05 2830 28400 2840 0.00025211323 -3.2184465e-06 2830 28600 2860 0.00025104366 -2.7726301e-05 2830 28800 2880 0.00025000263 -5.0202987e-05 2830 29000 2900 0.00024907814 -6.9244776e-05 2830 29200 2920 0.00024833815 -8.2874516e-05 2830 29400 2940 0.0002478155 -9.1854992e-05 2830 29600 2960 0.00024750313 -9.766055e-05 2830 29800 2980 0.00024735538 -9.9681291e-05 2830 30000 3000 0.00024730191 -9.818759e-05 2830 Loop time of 177.982 on 4 procs for 30000 steps with 2830 atoms Performance: 1456330.235 tau/day, 168.557 timesteps/s, 477.016 katom-step/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.913 | 27.061 | 34.594 | 87.2 | 15.20 Bond | 0.22386 | 0.26159 | 0.30792 | 6.0 | 0.15 Neigh | 0.84412 | 0.84509 | 0.8462 | 0.1 | 0.47 Comm | 0.50015 | 0.55579 | 0.60346 | 5.2 | 0.31 Output | 0.65854 | 0.69412 | 0.72473 | 2.8 | 0.39 Modify | 133.13 | 136 | 137.38 | 14.5 | 76.41 Other | | 12.57 | | | 7.06 Nlocal: 707.5 ave 1576 max 53 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 164.75 ave 239 max 94 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 12307.8 ave 27380 max 983 min Histogram: 2 0 0 0 0 0 1 0 0 1 FullNghs: 23517 ave 53040 max 1502 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 94068 Ave neighs/atom = 33.239576 Ave special neighs/atom = 0.89257951 Neighbor list builds = 783 Dangerous builds = 0 Total wall time: 0:02:58