diff --git a/doc/src/compute_rheo_property_atom.rst b/doc/src/compute_rheo_property_atom.rst index 2e905b97be..8686a0dec2 100644 --- a/doc/src/compute_rheo_property_atom.rst +++ b/doc/src/compute_rheo_property_atom.rst @@ -81,7 +81,7 @@ includes *xx*, *xy*, *yx*, and *yy*. In 3D, this includes *xx*, *xy*, *xz*, Many properties require their respective fixes, listed below in related commands, be defined. For instance, the *viscosity* attribute is the viscosity of a particle calculated by -:doc:`fix rheo/viscous `. The meaning of less obvious +:doc:`fix rheo/viscosity `. The meaning of less obvious properties is described below. The *phase* property indicates whether the particle is in a fluid state, diff --git a/doc/src/fix_nonaffine_displacement.rst b/doc/src/fix_nonaffine_displacement.rst index fd9830cc48..5fdd3ae772 100644 --- a/doc/src/fix_nonaffine_displacement.rst +++ b/doc/src/fix_nonaffine_displacement.rst @@ -102,7 +102,6 @@ zeroed. The *update* reference style implies the reference state will be updated *nstep* timesteps. The *offset* reference will update the reference state *nstep* timesteps before a multiple of *nevery* timesteps. - ---------- Restart, fix_modify, output, run start/stop, minimize info @@ -129,6 +128,12 @@ This compute is part of the EXTRA-FIX package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +As this fix depends on a run including specific reference timesteps, it +currently does not update peratom values if used in conjunction with the +:doc:`rerun command ` since it cannot ensure the necessary reference +timesteps are included. + + Related commands """""""""""""""" diff --git a/doc/src/fix_pour.rst b/doc/src/fix_pour.rst index 3b4bb5c723..7986929745 100644 --- a/doc/src/fix_pour.rst +++ b/doc/src/fix_pour.rst @@ -155,6 +155,22 @@ many timesteps until the desired # of particles has been inserted. the :doc:`compute_modify dynamic/dof yes ` command for the temperature compute you are using. +.. admonition:: Implementation Notes + :class: Hint + + The exact insertion procedure depends on many factors (e.g. the range of + diameters inserted or whether molecules are being inserted). However, in + the simplest scenario of monodisperse atoms, the procedure works as + follows. First, the number of timesteps between two insertion events is + calculated as the time for a particle to fall through the insertion region, + accounting for gravity and any region motion. Next, the target number of + particles inserted per event (assuming no failed insertions due to overlaps) + is calculated as the product of the volume fraction and the volume of the + insertion region divided by the volume of a particle (or area in 2D). + Events are repeated until all N particles have been inserted, where + the final event is likely interrupted upon reaching N. Estimates of this + process are printed to the log/screen at the start of a run. + ---------- All other keywords are optional with defaults as shown below. diff --git a/doc/src/fix_rheo.rst b/doc/src/fix_rheo.rst index 2977662238..eb88ef0536 100644 --- a/doc/src/fix_rheo.rst +++ b/doc/src/fix_rheo.rst @@ -16,8 +16,7 @@ Syntax * kstyle = *quintic* or *RK0* or *RK1* or *RK2* * zmin = minimal number of neighbors for reproducing kernels * zero or more keyword/value pairs may be appended to args -* keyword = *thermal* or *interface/reconstruct* or *surface/detection* or - *shift* or *rho/sum* or *density* or *self/mass* or *speed/sound* +* keyword = *thermal* or *interface/reconstruct* or *surface/detection* or *shift* or *rho/sum* or *density* or *self/mass* or *speed/sound* .. parsed-literal:: diff --git a/examples/granregion/log.16Mar23.granregion.box.g++.1 b/examples/granregion/log.16Mar23.granregion.box.g++.1 deleted file mode 100644 index b7bdeda1d4..0000000000 --- a/examples/granregion/log.16Mar23.granregion.box.g++.1 +++ /dev/null @@ -1,484 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# pouring spheres into container box - -units lj -atom_style sphere -boundary f f f -dimension 3 -comm_modify vel yes - -region box block -10 10 -10 10 -10 10 units box -create_box 2 box -Created orthogonal box = (-10 -10 -10) to (10 10 10) - 1 by 1 by 1 MPI processor grid - -pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 -pair_coeff * * gran/hooke - -region container block -6 6 -6 6 -6 6 units box -fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 2 all nve/sphere -fix 3 all gravity 1.0 vector 0 0 -1 - -region slab block -2 2 -2 2 -2 2 units box -fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore -Particle insertion: 48 every 566 steps, 100 by step 1133 - -timestep 0.005 - -compute 1 all temp -compute_modify 1 dynamic/dof yes - -compute 2 all temp/sphere -compute_modify 2 dynamic/dof yes - -thermo 100 -thermo_style custom step atoms temp c_1 c_2 press -thermo_modify lost ignore -compute_modify thermo_temp dynamic/dof yes - -#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 -#dump_modify 2 pad 5 - -run 5000 -Generated 0 of 1 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 = 1.3 - ghost atom cutoff = 1.3 - binsize = 0.65, bins = 31 31 31 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hooke, perpetual - attributes: half, newton on, size - pair build: half/size/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 0.5861 | 0.5861 | 0.5861 Mbytes - Step Atoms Temp c_1 c_2 Press - 0 0 0 0 0 0 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 100 30 0.803783 0.803783 0.39507978 0.0029137134 - 200 30 1.1967995 1.1967995 0.5882574 0.0043383984 - 300 30 1.2814686 1.2814686 0.62987441 0.0046453238 - 400 30 0.82331082 0.82331082 0.41173176 0.0029845017 - 500 30 0.7708462 0.7708462 0.38777784 0.0043831147 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 600 64 0.51564897 0.51564897 0.26631577 0.0040059368 - 700 64 0.57239348 0.57239348 0.29566901 0.0045075987 - 800 64 0.61837087 0.61837087 0.32195387 0.0048123564 - 900 64 0.53061888 0.53061888 0.28564763 0.0055906552 - 1000 64 0.496299 0.496299 0.26801572 0.0061169128 - 1100 64 0.46068308 0.46068308 0.24699057 0.0055717699 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 1200 99 0.39206225 0.39206225 0.21356546 0.0066294211 - 1300 99 0.38624966 0.38624966 0.21345854 0.0049051051 - 1400 99 0.35615284 0.35615284 0.19785725 0.0046170772 - 1500 99 0.31486693 0.31486693 0.17429055 0.0064903432 - 1600 99 0.26369001 0.26369001 0.15095266 0.0045226847 - 1700 100 0.1925923 0.1925923 0.11308104 0.007362313 - 1800 100 0.13724978 0.13724978 0.083276845 0.0058136373 - 1900 100 0.077212636 0.077212636 0.053159386 0.0016509598 - 2000 100 0.065294031 0.065294031 0.04372752 0.0020346467 - 2100 100 0.057431398 0.057431398 0.037977068 0.0012681098 - 2200 100 0.059093045 0.059093045 0.037435193 0.00096610799 - 2300 100 0.03422338 0.03422338 0.025491304 0.00069886052 - 2400 100 0.020558284 0.020558284 0.016163009 0.0017260663 - 2500 100 0.015339709 0.015339709 0.012329236 0.00041308031 - 2600 100 0.012891354 0.012891354 0.009766054 0.00030356722 - 2700 100 0.0092634449 0.0092634449 0.0073580108 0.00077723051 - 2800 100 0.0073925841 0.0073925841 0.0059932218 0.00016466767 - 2900 100 0.0081228267 0.0081228267 0.006281761 0.00013828388 - 3000 100 0.0041833223 0.0041833223 0.0035147096 0.00013160599 - 3100 100 0.0035930775 0.0035930775 0.0030039922 0.00060639771 - 3200 100 0.0030824465 0.0030824465 0.0026541293 0.00047391014 - 3300 100 0.0035087522 0.0035087522 0.0027664508 0.00014080317 - 3400 100 0.0018537868 0.0018537868 0.0017099705 6.3326674e-05 - 3500 100 0.0015371228 0.0015371228 0.0014155433 0.00021612522 - 3600 100 0.001708556 0.001708556 0.0014369892 8.1034202e-05 - 3700 100 0.00095948652 0.00095948652 0.0009788528 3.4694023e-05 - 3800 100 0.00091875668 0.00091875668 0.00086805146 3.9373686e-05 - 3900 100 0.001557068 0.001557068 0.001159526 2.5178607e-05 - 4000 100 0.00062012451 0.00062012451 0.00066806922 5.6680551e-06 - 4100 100 0.00060940771 0.00060940771 0.00065614741 1.0137901e-05 - 4200 100 0.00059538437 0.00059538437 0.00064501521 7.3679744e-06 - 4300 100 0.00052946048 0.00052946048 0.00059353641 5.9225081e-06 - 4400 100 0.00051202281 0.00051202281 0.00057524772 3.6198435e-05 - 4500 100 0.00049986632 0.00049986632 0.00055754521 2.2275519e-05 - 4600 100 0.00048187334 0.00048187334 0.00053988815 2.2015243e-05 - 4700 100 0.00045261491 0.00045261491 0.00050298355 8.9681339e-05 - 4800 100 0.00034965427 0.00034965427 0.0004278781 1.0983535e-05 - 4900 100 0.00033555621 0.00033555621 0.00041435167 2.9266598e-05 - 5000 100 0.00031387148 0.00031387148 0.00039605781 2.5628425e-05 -Loop time of 0.073938 on 1 procs for 5000 steps with 100 atoms - -Performance: 29213677.752 tau/day, 67624.254 timesteps/s, 6.762 Matom-step/s -98.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0084547 | 0.0084547 | 0.0084547 | 0.0 | 11.43 -Neigh | 0.011399 | 0.011399 | 0.011399 | 0.0 | 15.42 -Comm | 0.00077205 | 0.00077205 | 0.00077205 | 0.0 | 1.04 -Output | 0.00042663 | 0.00042663 | 0.00042663 | 0.0 | 0.58 -Modify | 0.049692 | 0.049692 | 0.049692 | 0.0 | 67.21 -Other | | 0.003194 | | | 4.32 - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 164 ave 164 max 164 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 164 -Ave neighs/atom = 1.64 -Neighbor list builds = 281 -Dangerous builds = 0 - -region container delete -variable theta equal (step-5000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -WARNING: Region properties for region container changed between runs, resetting its motion (src/GRANULAR/fix_wall_gran_region.cpp:101) -Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes - Step Atoms Temp c_1 c_2 Press - 5000 100 0.00031387148 0.00031387148 0.00039605781 2.6174978e-05 - 5100 100 0.54537023 0.54537023 0.30042175 0.0087427352 - 5200 100 0.57210852 0.57210852 0.3192468 0.0098134067 - 5300 100 0.7168108 0.7168108 0.38577893 0.011004584 - 5400 100 0.78895524 0.78895524 0.41889428 0.013555713 - 5500 100 0.87797874 0.87797874 0.45689223 0.01565356 - 5600 100 0.95424379 0.95424379 0.48830429 0.014707858 - 5700 100 1.0046012 1.0046012 0.51054927 0.01469179 - 5800 100 1.0371453 1.0371453 0.5262568 0.015576788 - 5900 100 1.0545743 1.0545743 0.5361173 0.01589889 - 6000 100 1.0932949 1.0932949 0.55402214 0.017484573 - 6100 100 1.1148364 1.1148364 0.56241126 0.01721788 - 6200 100 1.1315267 1.1315267 0.57050887 0.017961246 - 6300 100 1.1506124 1.1506124 0.58009471 0.017159062 - 6400 100 1.1663328 1.1663328 0.5876586 0.017935311 - 6500 100 1.1821086 1.1821086 0.59595161 0.018005316 - 6600 100 1.2039397 1.2039397 0.60567523 0.021604661 - 6700 100 1.2269912 1.2269912 0.61770225 0.018907995 - 6800 100 1.2447034 1.2447034 0.62576519 0.020537655 - 6900 100 1.2625323 1.2625323 0.63486698 0.02010613 - 7000 100 1.2617127 1.2617127 0.63318163 0.019670429 - 7100 100 1.260715 1.260715 0.63311254 0.01981063 - 7200 100 1.2790404 1.2790404 0.64079 0.020218912 - 7300 100 1.2760228 1.2760228 0.6395331 0.021749952 - 7400 100 1.2799657 1.2799657 0.64139078 0.020472917 - 7500 100 1.2846472 1.2846472 0.64343076 0.020610029 - 7600 100 1.2883963 1.2883963 0.6449186 0.020748906 - 7700 100 1.2926891 1.2926891 0.64684538 0.020599574 - 7800 100 1.3033565 1.3033565 0.65126214 0.021822145 - 7900 100 1.3025797 1.3025797 0.65069472 0.02121384 - 8000 100 1.3052551 1.3052551 0.65209898 0.021398725 - 8100 100 1.3069868 1.3069868 0.65304899 0.021246465 - 8200 100 1.3091964 1.3091964 0.65438143 0.021222398 - 8300 100 1.3101277 1.3101277 0.65518554 0.021329556 - 8400 100 1.3117162 1.3117162 0.65551056 0.021468306 - 8500 100 1.3143892 1.3143892 0.65683087 0.021610874 - 8600 100 1.3164123 1.3164123 0.65789423 0.021564818 - 8700 100 1.3186854 1.3186854 0.65914031 0.021745193 - 8800 100 1.3216944 1.3216944 0.66041385 0.022178553 - 8900 100 1.3207558 1.3207558 0.65988071 0.021810027 - 9000 100 1.3213131 1.3213131 0.66020938 0.021890893 - 9100 100 1.3224905 1.3224905 0.66088289 0.021824994 - 9200 100 1.3240681 1.3240681 0.66183168 0.021784616 - 9300 100 1.3254174 1.3254174 0.66279883 0.021664485 - 9400 100 1.3326916 1.3326916 0.66633358 0.021979709 - 9500 100 1.3405062 1.3405062 0.66975745 0.022238702 - 9600 100 1.3363695 1.3363695 0.66742377 0.022104646 - 9700 100 1.3363391 1.3363391 0.6673032 0.022066628 - 9800 100 1.334875 1.334875 0.6665532 0.021902669 - 9900 100 1.3339805 1.3339805 0.66614358 0.022018971 - 10000 100 1.3337897 1.3337897 0.66609803 0.022184385 -Loop time of 0.213875 on 1 procs for 5000 steps with 100 atoms - -Performance: 10099379.673 tau/day, 23378.194 timesteps/s, 2.338 Matom-step/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.031863 | 0.031863 | 0.031863 | 0.0 | 14.90 -Neigh | 0.026844 | 0.026844 | 0.026844 | 0.0 | 12.55 -Comm | 0.0011059 | 0.0011059 | 0.0011059 | 0.0 | 0.52 -Output | 0.00072907 | 0.00072907 | 0.00072907 | 0.0 | 0.34 -Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 69.54 -Other | | 0.004595 | | | 2.15 - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 186 ave 186 max 186 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 186 -Ave neighs/atom = 1.86 -Neighbor list builds = 626 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes - Step Atoms Temp c_1 c_2 Press - 10000 100 1.3337897 1.3337897 0.66609803 0.022303323 - 10100 100 0.29960521 0.29960521 0.17535846 0.0099382421 - 10200 100 0.15737069 0.15737069 0.1024212 0.0045555648 - 10300 100 0.087501771 0.087501771 0.070895975 0.00093482858 - 10400 100 0.069967301 0.069967301 0.059253397 0.0008760803 - 10500 100 0.056137153 0.056137153 0.047810947 0.0009202993 - 10600 100 0.046835352 0.046835352 0.039400006 0.0011343063 - 10700 100 0.035422167 0.035422167 0.030746587 0.00081816474 - 10800 100 0.029180739 0.029180739 0.02627693 0.00039292712 - 10900 100 0.025094915 0.025094915 0.023244435 0.00044742245 - 11000 100 0.018014893 0.018014893 0.016862375 0.00017018411 - 11100 100 0.014549072 0.014549072 0.014551468 0.00020988549 - 11200 100 0.012586232 0.012586232 0.012569333 0.00019035396 - 11300 100 0.01003586 0.01003586 0.010253286 0.0004598214 - 11400 100 0.0067515743 0.0067515743 0.0069569741 0.00040592883 - 11500 100 0.0057834612 0.0057834612 0.0060790719 0.00013993531 - 11600 100 0.005496335 0.005496335 0.0056855922 0.00013419698 - 11700 100 0.0051524178 0.0051524178 0.0053354591 7.4388594e-05 - 11800 100 0.004911096 0.004911096 0.0051415984 0.00010665621 - 11900 100 0.004687138 0.004687138 0.0049520306 6.7492552e-05 - 12000 100 0.0041516495 0.0041516495 0.0044351666 4.3841199e-05 - 12100 100 0.0033948026 0.0033948026 0.0036851466 4.2010682e-05 - 12200 100 0.0029584231 0.0029584231 0.0031151054 5.1583068e-05 - 12300 100 0.0028401114 0.0028401114 0.0030094644 4.5499489e-05 - 12400 100 0.002650861 0.002650861 0.0027699066 0.00015370263 - 12500 100 0.0026018053 0.0026018053 0.0027178583 3.219734e-05 - 12600 100 0.0025788693 0.0025788693 0.0026939358 3.6615314e-05 - 12700 100 0.0024798907 0.0024798907 0.0026181033 3.0688648e-05 - 12800 100 0.0023930719 0.0023930719 0.0025491721 7.5200629e-05 - 12900 100 0.0022100795 0.0022100795 0.0024231125 2.3210159e-05 - 13000 100 0.0021267492 0.0021267492 0.0023312893 2.463758e-05 - 13100 100 0.0020732193 0.0020732193 0.0022673707 2.5656089e-05 - 13200 100 0.0020010659 0.0020010659 0.0021834293 2.4913608e-05 - 13300 100 0.0019645929 0.0019645929 0.0021311636 6.8209063e-05 - 13400 100 0.0019236711 0.0019236711 0.0020928899 2.3805429e-05 - 13500 100 0.001857137 0.001857137 0.0020387354 3.1316165e-05 - 13600 100 0.0018399111 0.0018399111 0.0020204586 2.27689e-05 - 13700 100 0.0016240252 0.0016240252 0.0017492695 0.00023180963 - 13800 100 0.0015856393 0.0015856393 0.0017164012 4.2480373e-05 - 13900 100 0.0014770352 0.0014770352 0.001571278 2.3192512e-05 - 14000 100 0.0013712974 0.0013712974 0.0014839763 4.7410142e-05 - 14100 100 0.0012396318 0.0012396318 0.0013778109 1.3867692e-05 - 14200 100 0.0011502319 0.0011502319 0.0012780584 0.00018410725 - 14300 100 0.0011020896 0.0011020896 0.0012348357 7.8122446e-05 - 14400 100 0.0010486644 0.0010486644 0.0011483239 0.00015074963 - 14500 100 0.00094167471 0.00094167471 0.0010033809 1.9550083e-05 - 14600 100 0.00080775791 0.00080775791 0.00087434944 4.6043659e-05 - 14700 100 0.00076176039 0.00076176039 0.00083462461 8.1916038e-05 - 14800 100 0.00073637901 0.00073637901 0.00081306941 9.1126903e-06 - 14900 100 0.00072682383 0.00072682383 0.00079396231 8.9944449e-06 - 15000 100 0.00070207518 0.00070207518 0.00077168127 2.2155171e-05 -Loop time of 0.0756704 on 1 procs for 5000 steps with 100 atoms - -Performance: 28544845.995 tau/day, 66076.032 timesteps/s, 6.608 Matom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0079484 | 0.0079484 | 0.0079484 | 0.0 | 10.50 -Neigh | 0.0043035 | 0.0043035 | 0.0043035 | 0.0 | 5.69 -Comm | 0.00064796 | 0.00064796 | 0.00064796 | 0.0 | 0.86 -Output | 0.00044137 | 0.00044137 | 0.00044137 | 0.0 | 0.58 -Modify | 0.059329 | 0.059329 | 0.059329 | 0.0 | 78.40 -Other | | 0.003 | | | 3.97 - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 165 ave 165 max 165 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 165 -Ave neighs/atom = 1.65 -Neighbor list builds = 101 -Dangerous builds = 0 - -region container delete -variable theta equal (step-15000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes - Step Atoms Temp c_1 c_2 Press - 15000 100 0.00070207518 0.00070207518 0.00077168127 2.0192237e-05 - 15100 100 1.1160127 1.1160127 0.69939857 0.01822663 - 15200 100 1.2546016 1.2546016 0.78819474 0.017013321 - 15300 100 1.1930613 1.1930613 0.77429911 0.015607175 - 15400 100 1.3791371 1.3791371 0.87875984 0.018478669 - 15500 100 1.6063158 1.6063158 0.98587325 0.027330546 - 15600 100 1.7719925 1.7719925 1.0773314 0.025651867 - 15700 100 1.8053439 1.8053439 1.0934572 0.033790716 - 15800 100 1.959016 1.959016 1.1465659 0.033715025 - 15900 100 2.1365654 2.1365654 1.2217718 0.03009529 - 16000 100 2.2883378 2.2883378 1.2768504 0.030582689 - 16100 100 2.4384012 2.4384012 1.3513708 0.031435936 - 16200 100 2.3571308 2.3571308 1.29989 0.034824253 - 16300 100 2.4671092 2.4671092 1.3516798 0.032364282 - 16400 100 2.4411936 2.4411936 1.3385743 0.031890134 - 16500 100 2.4930545 2.4930545 1.3635435 0.032601452 - 16600 100 2.5771906 2.5771906 1.4113993 0.034547128 - 16700 100 2.723199 2.723199 1.4769168 0.036582811 - 16800 100 2.8616886 2.8616886 1.5379462 0.036224198 - 16900 100 2.9517942 2.9517942 1.5872824 0.038757052 - 17000 100 3.0150335 3.0150335 1.6337001 0.044031411 - 17100 100 3.2211536 3.2211536 1.7374532 0.041483093 - 17200 100 3.2509982 3.2509982 1.7512835 0.042718835 - 17300 100 3.262348 3.262348 1.7648674 0.049291835 - 17400 100 3.4050702 3.4050702 1.8352043 0.04435958 - 17500 100 3.5236051 3.5236051 1.9003369 0.045640904 - 17600 100 3.4005287 3.4005287 1.8404347 0.044832295 - 17700 100 3.3190992 3.3190992 1.8154147 0.046365998 - 17800 100 3.2981138 3.2981138 1.811389 0.04607132 - 17900 100 3.2839466 3.2839466 1.7863773 0.045628167 - 18000 100 3.1519747 3.1519747 1.7382103 0.041739193 - 18100 100 3.1205305 3.1205305 1.7101547 0.043511342 - 18200 100 3.2014874 3.2014874 1.746745 0.04452173 - 18300 100 3.2739622 3.2739622 1.7796276 0.041345823 - 18400 100 3.3157359 3.3157359 1.8158932 0.047414 - 18500 100 3.5592096 3.5592096 1.9307695 0.046458132 - 18600 100 3.6594352 3.6594352 1.9851626 0.046396953 - 18700 100 3.6392917 3.6392917 1.9701361 0.047272883 - 18800 100 3.8490892 3.8490892 2.0832481 0.052344106 - 18900 100 3.8465732 3.8465732 2.0790411 0.054203126 - 19000 100 4.010008 4.010008 2.1620722 0.054242542 - 19100 100 4.0417392 4.0417392 2.168506 0.066484948 - 19200 100 3.8791541 3.8791541 2.0791914 0.060788142 - 19300 100 4.1023603 4.1023603 2.1944127 0.056461298 - 19400 100 4.1294375 4.1294375 2.2009649 0.061099665 - 19500 100 3.9274112 3.9274112 2.0877398 0.066068401 - 19600 100 4.066229 4.066229 2.1678487 0.055961003 - 19700 100 3.9829257 3.9829257 2.1184329 0.061961838 - 19800 100 4.0303258 4.0303258 2.14544 0.053667616 - 19900 100 3.9385166 3.9385166 2.1074364 0.060804382 - 20000 100 3.8534401 3.8534401 2.0796496 0.057588336 -Loop time of 0.167801 on 1 procs for 5000 steps with 100 atoms - -Performance: 12872385.064 tau/day, 29797.188 timesteps/s, 2.980 Matom-step/s -99.1% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.013849 | 0.013849 | 0.013849 | 0.0 | 8.25 -Neigh | 0.038108 | 0.038108 | 0.038108 | 0.0 | 22.71 -Comm | 0.0011352 | 0.0011352 | 0.0011352 | 0.0 | 0.68 -Output | 0.00073125 | 0.00073125 | 0.00073125 | 0.0 | 0.44 -Modify | 0.10927 | 0.10927 | 0.10927 | 0.0 | 65.12 -Other | | 0.004703 | | | 2.80 - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 157 ave 157 max 157 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 157 -Ave neighs/atom = 1.57 -Neighbor list builds = 914 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes - Step Atoms Temp c_1 c_2 Press - 20000 100 3.8534401 3.8534401 2.0796496 0.057176513 - 20100 100 1.2993548 1.2993548 0.81360425 0.016153186 - 20200 100 1.0761427 1.0761427 0.68479926 0.014383682 - 20300 100 0.95889127 0.95889127 0.61193887 0.01314653 - 20400 100 0.89684043 0.89684043 0.57475851 0.011106613 - 20500 100 0.85901565 0.85901565 0.54372093 0.015717834 - 20600 100 0.98438384 0.98438384 0.6079212 0.013965815 - 20700 100 1.1061789 1.1061789 0.66511277 0.013698526 - 20800 100 1.0615292 1.0615292 0.6269413 0.014496973 - 20900 100 0.92980037 0.92980037 0.54727184 0.014568574 - 21000 100 0.71248123 0.71248123 0.41945517 0.01199152 - 21100 100 0.34785801 0.34785801 0.21699877 0.0062324631 - 21200 100 0.2452514 0.2452514 0.15265503 0.0041094159 - 21300 100 0.22937209 0.22937209 0.13988978 0.0034016589 - 21400 100 0.17765021 0.17765021 0.11334596 0.0024169343 - 21500 100 0.11484505 0.11484505 0.078119393 0.0020987046 - 21600 100 0.077564645 0.077564645 0.056175123 0.002107237 - 21700 100 0.049571519 0.049571519 0.039920177 0.00099127481 - 21800 100 0.0403125 0.0403125 0.032827882 0.00074671903 - 21900 100 0.02735168 0.02735168 0.023877339 0.0018186225 - 22000 100 0.02218474 0.02218474 0.01893178 0.00061438633 - 22100 100 0.021701103 0.021701103 0.0179008 0.00068071664 - 22200 100 0.01777321 0.01777321 0.014521817 0.00045296506 - 22300 100 0.016056338 0.016056338 0.01280709 0.00038192299 - 22400 100 0.013344054 0.013344054 0.010788852 0.0002617289 - 22500 100 0.011625836 0.011625836 0.0094362641 0.00045947089 - 22600 100 0.0068875777 0.0068875777 0.0058858647 0.00028566999 - 22700 100 0.0054081662 0.0054081662 0.0049545239 0.00029291503 - 22800 100 0.0045080107 0.0045080107 0.0042362636 0.00015217816 - 22900 100 0.0038090552 0.0038090552 0.0036905284 0.00049430003 - 23000 100 0.003551951 0.003551951 0.0033639677 0.00022478393 - 23100 100 0.0033854012 0.0033854012 0.00317485 0.00015179604 - 23200 100 0.0032951003 0.0032951003 0.0029760374 0.00015363208 - 23300 100 0.0022995179 0.0022995179 0.0023224311 0.00018791799 - 23400 100 0.0020834178 0.0020834178 0.0021434342 0.00020683744 - 23500 100 0.0019221303 0.0019221303 0.0020227484 0.00018960984 - 23600 100 0.0018393381 0.0018393381 0.0019560681 0.00021375486 - 23700 100 0.0019027035 0.0019027035 0.0020047598 0.00010932204 - 23800 100 0.0023612063 0.0023612063 0.0021895633 6.7671176e-05 - 23900 100 0.0019570853 0.0019570853 0.0018847178 5.6761457e-05 - 24000 100 0.0013011744 0.0013011744 0.0013899106 3.8847148e-05 - 24100 100 0.001281115 0.001281115 0.0013737259 3.7559904e-05 - 24200 100 0.0012136262 0.0012136262 0.0013002937 6.8727546e-05 - 24300 100 0.0011789934 0.0011789934 0.0012399341 3.7633632e-05 - 24400 100 0.0011601514 0.0011601514 0.0012186534 4.0077907e-05 - 24500 100 0.0010660295 0.0010660295 0.0011419405 0.00015757237 - 24600 100 0.00098862453 0.00098862453 0.0010869455 4.5714503e-05 - 24700 100 0.00087647136 0.00087647136 0.00091405278 3.3129869e-05 - 24800 100 0.00063913046 0.00063913046 0.00072298864 3.5424308e-05 - 24900 100 0.00062195456 0.00062195456 0.00070527087 2.6201396e-05 - 25000 100 0.00057599538 0.00057599538 0.00065623226 2.0096103e-05 -Loop time of 0.0771328 on 1 procs for 5000 steps with 100 atoms - -Performance: 28003659.560 tau/day, 64823.286 timesteps/s, 6.482 Matom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0090635 | 0.0090635 | 0.0090635 | 0.0 | 11.75 -Neigh | 0.012028 | 0.012028 | 0.012028 | 0.0 | 15.59 -Comm | 0.0008345 | 0.0008345 | 0.0008345 | 0.0 | 1.08 -Output | 0.00038777 | 0.00038777 | 0.00038777 | 0.0 | 0.50 -Modify | 0.051619 | 0.051619 | 0.051619 | 0.0 | 66.92 -Other | | 0.0032 | | | 4.15 - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 158 ave 158 max 158 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 158 -Ave neighs/atom = 1.58 -Neighbor list builds = 310 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/granregion/log.16Mar23.granregion.box.g++.4 b/examples/granregion/log.16Mar23.granregion.box.g++.4 deleted file mode 100644 index 0874981da4..0000000000 --- a/examples/granregion/log.16Mar23.granregion.box.g++.4 +++ /dev/null @@ -1,484 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# pouring spheres into container box - -units lj -atom_style sphere -boundary f f f -dimension 3 -comm_modify vel yes - -region box block -10 10 -10 10 -10 10 units box -create_box 2 box -Created orthogonal box = (-10 -10 -10) to (10 10 10) - 1 by 2 by 2 MPI processor grid - -pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 -pair_coeff * * gran/hooke - -region container block -6 6 -6 6 -6 6 units box -fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 2 all nve/sphere -fix 3 all gravity 1.0 vector 0 0 -1 - -region slab block -2 2 -2 2 -2 2 units box -fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore -Particle insertion: 48 every 566 steps, 100 by step 1133 - -timestep 0.005 - -compute 1 all temp -compute_modify 1 dynamic/dof yes - -compute 2 all temp/sphere -compute_modify 2 dynamic/dof yes - -thermo 100 -thermo_style custom step atoms temp c_1 c_2 press -thermo_modify lost ignore -compute_modify thermo_temp dynamic/dof yes - -#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 -#dump_modify 2 pad 5 - -run 5000 -Generated 0 of 1 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 = 1.3 - ghost atom cutoff = 1.3 - binsize = 0.65, bins = 31 31 31 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hooke, perpetual - attributes: half, newton on, size - pair build: half/size/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 0.4843 | 0.4843 | 0.4843 Mbytes - Step Atoms Temp c_1 c_2 Press - 0 0 0 0 0 0 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 100 30 0.803783 0.803783 0.39507978 0.0029137134 - 200 30 1.1967995 1.1967995 0.5882574 0.0043383984 - 300 30 1.2814686 1.2814686 0.62987441 0.0046453238 - 400 30 0.82331082 0.82331082 0.41173176 0.0029845017 - 500 30 0.7708462 0.7708462 0.38777784 0.0043831147 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 600 64 0.51564897 0.51564897 0.26631577 0.0040059368 - 700 64 0.57239348 0.57239348 0.29566901 0.0045075987 - 800 64 0.61837087 0.61837087 0.32195387 0.0048123564 - 900 64 0.53061888 0.53061888 0.28564763 0.0055906552 - 1000 64 0.496299 0.496299 0.26801572 0.0061169128 - 1100 64 0.46068308 0.46068308 0.24699057 0.0055717699 -WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681) - 1200 99 0.39206225 0.39206225 0.21356546 0.0066294211 - 1300 99 0.38624966 0.38624966 0.21345854 0.0049051051 - 1400 99 0.35615284 0.35615284 0.19785725 0.0046170772 - 1500 99 0.31486693 0.31486693 0.17429055 0.0064903432 - 1600 99 0.26369001 0.26369001 0.15095266 0.0045226847 - 1700 100 0.1925923 0.1925923 0.11308104 0.007362313 - 1800 100 0.13724978 0.13724978 0.083276845 0.0058136373 - 1900 100 0.077212636 0.077212636 0.053159386 0.0016509598 - 2000 100 0.065294031 0.065294031 0.04372752 0.0020346467 - 2100 100 0.057431398 0.057431398 0.037977068 0.0012681098 - 2200 100 0.059093046 0.059093046 0.037435194 0.00096610935 - 2300 100 0.034223376 0.034223376 0.025491303 0.00069886041 - 2400 100 0.020558283 0.020558283 0.016163008 0.0017260646 - 2500 100 0.015339698 0.015339698 0.012329233 0.00041312351 - 2600 100 0.012891357 0.012891357 0.0097660566 0.00030356702 - 2700 100 0.0092631621 0.0092631621 0.0073576327 0.00077729311 - 2800 100 0.0073866488 0.0073866488 0.0060126175 0.00018677664 - 2900 100 0.0081122362 0.0081122362 0.0062557089 0.00013749542 - 3000 100 0.0042333757 0.0042333757 0.0035407672 0.00016515787 - 3100 100 0.0035433278 0.0035433278 0.0029683167 0.00033693479 - 3200 100 0.0030692964 0.0030692964 0.0026495167 0.00043739373 - 3300 100 0.0033703684 0.0033703684 0.0026931948 0.00014857157 - 3400 100 0.0018405709 0.0018405709 0.0016990035 6.0202278e-05 - 3500 100 0.0014788087 0.0014788087 0.0013889916 0.00016730937 - 3600 100 0.0015932961 0.0015932961 0.0013807898 0.0001418157 - 3700 100 0.00096238915 0.00096238915 0.00097931829 6.7974535e-05 - 3800 100 0.00093087985 0.00093087985 0.00087659377 0.0001504142 - 3900 100 0.0015825065 0.0015825065 0.0011708936 1.9583518e-05 - 4000 100 0.00062295367 0.00062295367 0.00067129665 3.9455653e-05 - 4100 100 0.00061259406 0.00061259406 0.00065710963 1.8540759e-05 - 4200 100 0.00059619666 0.00059619666 0.00064365219 7.3779336e-06 - 4300 100 0.00051191641 0.00051191641 0.00057870947 6.3349656e-06 - 4400 100 0.00050668587 0.00050668587 0.00057057233 6.2702376e-06 - 4500 100 0.00049474942 0.00049474942 0.00055151343 1.5746831e-05 - 4600 100 0.00049309932 0.00049309932 0.00054086323 6.1021041e-06 - 4700 100 0.00049263883 0.00049263883 0.00052677244 6.0964056e-06 - 4800 100 0.00041885021 0.00041885021 0.00047389202 9.5350789e-05 - 4900 100 0.00035596444 0.00035596444 0.00042522549 5.8036712e-05 - 5000 100 0.00032946897 0.00032946897 0.00040320773 6.5350005e-06 -Loop time of 0.0763179 on 4 procs for 5000 steps with 100 atoms - -Performance: 28302682.620 tau/day, 65515.469 timesteps/s, 6.552 Matom-step/s -96.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0010572 | 0.0039588 | 0.0074661 | 4.6 | 5.19 -Neigh | 0.0025868 | 0.0049885 | 0.0075283 | 3.4 | 6.54 -Comm | 0.011862 | 0.014631 | 0.018383 | 2.0 | 19.17 -Output | 0.0009702 | 0.0012326 | 0.0014234 | 0.5 | 1.62 -Modify | 0.0019843 | 0.018558 | 0.036592 | 12.2 | 24.32 -Other | | 0.03295 | | | 43.17 - -Nlocal: 25 ave 54 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 4.5 ave 10 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 40.5 ave 94 max 0 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 162 -Ave neighs/atom = 1.62 -Neighbor list builds = 281 -Dangerous builds = 0 - -region container delete -variable theta equal (step-5000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -WARNING: Region properties for region container changed between runs, resetting its motion (src/GRANULAR/fix_wall_gran_region.cpp:101) -Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes - Step Atoms Temp c_1 c_2 Press - 5000 100 0.00032946897 0.00032946897 0.00040320773 6.050219e-06 - 5100 100 0.54371575 0.54371575 0.29836301 0.008148168 - 5200 100 0.60281896 0.60281896 0.33161676 0.0083772071 - 5300 100 0.70823011 0.70823011 0.38289657 0.0099694209 - 5400 100 0.78467127 0.78467127 0.4133495 0.010119104 - 5500 100 0.85741178 0.85741178 0.44761254 0.013013239 - 5600 100 0.93241573 0.93241573 0.47879351 0.017769592 - 5700 100 1.019104 1.019104 0.51644461 0.015312937 - 5800 100 1.0550014 1.0550014 0.53450507 0.017227797 - 5900 100 1.0910946 1.0910946 0.55272891 0.017469625 - 6000 100 1.1275288 1.1275288 0.56906788 0.018958103 - 6100 100 1.1545017 1.1545017 0.58324166 0.019220208 - 6200 100 1.1815817 1.1815817 0.59552677 0.019397271 - 6300 100 1.1963931 1.1963931 0.60251664 0.018382058 - 6400 100 1.2084652 1.2084652 0.60776713 0.020027986 - 6500 100 1.2217215 1.2217215 0.61406339 0.021750945 - 6600 100 1.2364016 1.2364016 0.62124174 0.021701243 - 6700 100 1.2739954 1.2739954 0.63930766 0.02025277 - 6800 100 1.3032733 1.3032733 0.65268105 0.021684843 - 6900 100 1.3226653 1.3226653 0.66168772 0.021187963 - 7000 100 1.3464995 1.3464995 0.67431153 0.022066117 - 7100 100 1.3250485 1.3250485 0.66342366 0.02109487 - 7200 100 1.3384316 1.3384316 0.67035095 0.021554113 - 7300 100 1.3280234 1.3280234 0.66553439 0.020829435 - 7400 100 1.3218971 1.3218971 0.66186263 0.020882591 - 7500 100 1.3293858 1.3293858 0.66506462 0.020897778 - 7600 100 1.3386019 1.3386019 0.66909392 0.020754479 - 7700 100 1.3465327 1.3465327 0.67316081 0.021231547 - 7800 100 1.3510586 1.3510586 0.67531764 0.021053475 - 7900 100 1.3508987 1.3508987 0.67535907 0.020769633 - 8000 100 1.3575635 1.3575635 0.67875993 0.022020776 - 8100 100 1.3655144 1.3655144 0.68258066 0.021016999 - 8200 100 1.375187 1.375187 0.68732222 0.021385146 - 8300 100 1.3799568 1.3799568 0.69000134 0.02114428 - 8400 100 1.3755871 1.3755871 0.68757909 0.022395102 - 8500 100 1.3708345 1.3708345 0.68509834 0.021603853 - 8600 100 1.3689806 1.3689806 0.68388935 0.022127839 - 8700 100 1.3697516 1.3697516 0.68411868 0.02165119 - 8800 100 1.3700522 1.3700522 0.68423671 0.021554001 - 8900 100 1.3705045 1.3705045 0.68451935 0.021470392 - 9000 100 1.3715107 1.3715107 0.68506443 0.021789844 - 9100 100 1.3707806 1.3707806 0.68467539 0.021451331 - 9200 100 1.371112 1.371112 0.68485975 0.021479203 - 9300 100 1.3716851 1.3716851 0.68516034 0.021515076 - 9400 100 1.3719031 1.3719031 0.68529221 0.021502802 - 9500 100 1.3726759 1.3726759 0.68544012 0.021585119 - 9600 100 1.3746583 1.3746583 0.68636924 0.02206073 - 9700 100 1.3761662 1.3761662 0.68716579 0.021533719 - 9800 100 1.3760157 1.3760157 0.687092 0.02163129 - 9900 100 1.3762626 1.3762626 0.68726404 0.021707045 - 10000 100 1.376303 1.376303 0.68735031 0.022306557 -Loop time of 0.128472 on 4 procs for 5000 steps with 100 atoms - -Performance: 16812995.511 tau/day, 38918.971 timesteps/s, 3.892 Matom-step/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0012241 | 0.0085024 | 0.016023 | 7.8 | 6.62 -Neigh | 0.0051137 | 0.0079745 | 0.011012 | 3.2 | 6.21 -Comm | 0.0050448 | 0.009504 | 0.015048 | 4.6 | 7.40 -Output | 0.00090309 | 0.0014765 | 0.0019648 | 1.2 | 1.15 -Modify | 0.0072253 | 0.041211 | 0.076226 | 16.7 | 32.08 -Other | | 0.0598 | | | 46.55 - -Nlocal: 25 ave 51 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 3.25 ave 7 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 46 ave 101 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 184 -Ave neighs/atom = 1.84 -Neighbor list builds = 628 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes - Step Atoms Temp c_1 c_2 Press - 10000 100 1.376303 1.376303 0.68735031 0.022411506 - 10100 100 0.28192752 0.28192752 0.16298909 0.0041760951 - 10200 100 0.14576408 0.14576408 0.10117889 0.0058653094 - 10300 100 0.10070361 0.10070361 0.078060938 0.0041432979 - 10400 100 0.07455595 0.07455595 0.061163197 0.0029733745 - 10500 100 0.063531027 0.063531027 0.052515707 0.0015731241 - 10600 100 0.049259626 0.049259626 0.041321284 0.00073083104 - 10700 100 0.037377957 0.037377957 0.032017729 0.0022631642 - 10800 100 0.031849901 0.031849901 0.027079116 0.0014148618 - 10900 100 0.02795233 0.02795233 0.02461403 0.00037567522 - 11000 100 0.02597858 0.02597858 0.022516094 0.00054992645 - 11100 100 0.021812043 0.021812043 0.019276946 0.00043233309 - 11200 100 0.019318956 0.019318956 0.017224213 0.00035792964 - 11300 100 0.017760494 0.017760494 0.01578407 0.00056959435 - 11400 100 0.015485043 0.015485043 0.013703 0.00061308169 - 11500 100 0.015051781 0.015051781 0.012994991 0.00040607387 - 11600 100 0.012204953 0.012204953 0.01079191 0.00059482171 - 11700 100 0.011242847 0.011242847 0.0096811013 0.00018299476 - 11800 100 0.0089605707 0.0089605707 0.0075086629 0.0012779422 - 11900 100 0.0065544011 0.0065544011 0.0056480432 0.00039599272 - 12000 100 0.0048068901 0.0048068901 0.004185961 0.00022434097 - 12100 100 0.0045272524 0.0045272524 0.0039084556 7.8443821e-05 - 12200 100 0.0038926209 0.0038926209 0.0033949999 0.00011203445 - 12300 100 0.0034653 0.0034653 0.0030246557 0.00014999893 - 12400 100 0.0034031041 0.0034031041 0.0029879474 7.9628343e-05 - 12500 100 0.0032219984 0.0032219984 0.0028369239 6.1651251e-05 - 12600 100 0.0031148659 0.0031148659 0.0027543848 5.7332789e-05 - 12700 100 0.0027407824 0.0027407824 0.0024822578 5.150993e-05 - 12800 100 0.0026205294 0.0026205294 0.0023576698 8.896122e-05 - 12900 100 0.0025633289 0.0025633289 0.0023134486 7.0525939e-05 - 13000 100 0.0025434711 0.0025434711 0.0022833007 5.5638668e-05 - 13100 100 0.0025046562 0.0025046562 0.002227265 5.2772716e-05 - 13200 100 0.0023544645 0.0023544645 0.0021086805 0.00030775943 - 13300 100 0.0022163971 0.0022163971 0.0020107508 4.9204292e-05 - 13400 100 0.0021307794 0.0021307794 0.0019334987 4.8144132e-05 - 13500 100 0.0019891796 0.0019891796 0.0018128084 4.8532374e-05 - 13600 100 0.0018591538 0.0018591538 0.0016721703 4.4781385e-05 - 13700 100 0.001768055 0.001768055 0.001597222 1.6800418e-05 - 13800 100 0.001569014 0.001569014 0.0014331265 4.2982654e-05 - 13900 100 0.0013700893 0.0013700893 0.0012782771 4.8209662e-05 - 14000 100 0.0012398662 0.0012398662 0.0011606486 5.5766702e-05 - 14100 100 0.0011707267 0.0011707267 0.0010811523 3.4913501e-05 - 14200 100 0.0010483984 0.0010483984 0.0009831881 3.4742894e-05 - 14300 100 0.0010043196 0.0010043196 0.00092474592 3.4196115e-05 - 14400 100 0.00094238924 0.00094238924 0.00087181843 8.1414071e-05 - 14500 100 0.00093341457 0.00093341457 0.00086429224 3.3276909e-05 - 14600 100 0.00086042474 0.00086042474 0.00079524877 3.2260019e-05 - 14700 100 0.00080525469 0.00080525469 0.00075380989 2.8374703e-05 - 14800 100 0.00070848512 0.00070848512 0.0006762901 2.9937591e-05 - 14900 100 0.00060414588 0.00060414588 0.00058494979 2.5684401e-05 - 15000 100 0.00054251571 0.00054251571 0.00053643753 4.5496354e-05 -Loop time of 0.0553238 on 4 procs for 5000 steps with 100 atoms - -Performance: 39042861.362 tau/day, 90376.994 timesteps/s, 9.038 Matom-step/s -98.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00085556 | 0.0028667 | 0.0052429 | 3.6 | 5.18 -Neigh | 0.00076731 | 0.0012173 | 0.0016987 | 1.3 | 2.20 -Comm | 0.0016497 | 0.0060965 | 0.010792 | 5.7 | 11.02 -Output | 0.00072675 | 0.00099509 | 0.0011615 | 0.0 | 1.80 -Modify | 0.00064371 | 0.014719 | 0.030427 | 11.6 | 26.61 -Other | | 0.02943 | | | 53.19 - -Nlocal: 25 ave 54 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 5 ave 11 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 40 ave 88 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 160 -Ave neighs/atom = 1.6 -Neighbor list builds = 97 -Dangerous builds = 0 - -region container delete -variable theta equal (step-15000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes - Step Atoms Temp c_1 c_2 Press - 15000 100 0.00054251571 0.00054251571 0.00053643753 4.3506263e-05 - 15100 100 1.1164435 1.1164435 0.7163854 0.017358175 - 15200 100 1.0384203 1.0384203 0.66790042 0.016095459 - 15300 100 1.0829984 1.0829984 0.712381 0.015915015 - 15400 100 1.4187366 1.4187366 0.89537718 0.023771032 - 15500 100 1.5397547 1.5397547 0.97895571 0.025145916 - 15600 100 1.7993339 1.7993339 1.1003794 0.026783317 - 15700 100 1.8858073 1.8858073 1.1481696 0.030802833 - 15800 100 1.9368129 1.9368129 1.1450129 0.032144729 - 15900 100 2.0379823 2.0379823 1.1738926 0.031969116 - 16000 100 2.0655671 2.0655671 1.187038 0.032395513 - 16100 100 2.1199141 2.1199141 1.2102937 0.028830059 - 16200 100 2.1819656 2.1819656 1.245147 0.029493813 - 16300 100 2.2451204 2.2451204 1.2726968 0.029915554 - 16400 100 2.1697892 2.1697892 1.2342734 0.027495983 - 16500 100 2.2689358 2.2689358 1.2710223 0.029516621 - 16600 100 2.3901976 2.3901976 1.3328992 0.030049751 - 16700 100 2.4731258 2.4731258 1.3763126 0.032663365 - 16800 100 2.5708338 2.5708338 1.4255635 0.032731991 - 16900 100 2.7232422 2.7232422 1.5006931 0.036649645 - 17000 100 2.901986 2.901986 1.5886643 0.037333791 - 17100 100 2.8787369 2.8787369 1.5752504 0.03582313 - 17200 100 3.1137189 3.1137189 1.6974538 0.041245422 - 17300 100 3.1805823 3.1805823 1.7370013 0.040766564 - 17400 100 3.3215703 3.3215703 1.8109954 0.044269306 - 17500 100 3.3767256 3.3767256 1.813696 0.048012575 - 17600 100 3.3618731 3.3618731 1.8004834 0.06103562 - 17700 100 3.2288285 3.2288285 1.7447885 0.042875761 - 17800 100 3.2545435 3.2545435 1.7617642 0.04661949 - 17900 100 3.1162969 3.1162969 1.6850561 0.040086156 - 18000 100 3.2053719 3.2053719 1.7132296 0.040657811 - 18100 100 3.2924625 3.2924625 1.7709303 0.048407939 - 18200 100 3.1682076 3.1682076 1.7136129 0.040996326 - 18300 100 3.2244534 3.2244534 1.7401102 0.043957312 - 18400 100 3.1470903 3.1470903 1.7171698 0.043123438 - 18500 100 3.2690021 3.2690021 1.7803818 0.042693323 - 18600 100 3.2566233 3.2566233 1.7670476 0.04776305 - 18700 100 3.384347 3.384347 1.8334885 0.04441225 - 18800 100 3.6479797 3.6479797 1.9565845 0.047454733 - 18900 100 3.6894531 3.6894531 1.9767079 0.053222159 - 19000 100 3.7867788 3.7867788 2.0265223 0.055923793 - 19100 100 3.9120999 3.9120999 2.0850815 0.053591707 - 19200 100 3.8255419 3.8255419 2.0517931 0.061034295 - 19300 100 3.764721 3.764721 2.0089969 0.068118255 - 19400 100 3.8604884 3.8604884 2.0640292 0.052825172 - 19500 100 3.7763823 3.7763823 2.0223758 0.054529616 - 19600 100 3.9158781 3.9158781 2.0873723 0.053130512 - 19700 100 3.6394071 3.6394071 1.9735106 0.047466529 - 19800 100 3.5409741 3.5409741 1.9335311 0.047317029 - 19900 100 3.5961407 3.5961407 1.954696 0.048093129 - 20000 100 3.4355899 3.4355899 1.8679902 0.0486077 -Loop time of 0.107854 on 4 procs for 5000 steps with 100 atoms - -Performance: 20026986.271 tau/day, 46358.765 timesteps/s, 4.636 Matom-step/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0025992 | 0.0042158 | 0.0061269 | 1.9 | 3.91 -Neigh | 0.0089595 | 0.011254 | 0.012853 | 1.3 | 10.43 -Comm | 0.020408 | 0.022579 | 0.024669 | 1.4 | 20.94 -Output | 0.0010271 | 0.0011457 | 0.0012268 | 0.2 | 1.06 -Modify | 0.019454 | 0.032696 | 0.040003 | 4.4 | 30.31 -Other | | 0.03596 | | | 33.34 - -Nlocal: 25 ave 36 max 16 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 5.5 ave 8 max 2 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 34.25 ave 48 max 19 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 137 -Ave neighs/atom = 1.37 -Neighbor list builds = 908 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.734 | 5.735 | 5.735 Mbytes - Step Atoms Temp c_1 c_2 Press - 20000 100 3.4355899 3.4355899 1.8679902 0.047866781 - 20100 100 1.1677914 1.1677914 0.70763342 0.015645481 - 20200 100 0.99137326 0.99137326 0.61064707 0.012080974 - 20300 100 0.84603548 0.84603548 0.52093267 0.012501649 - 20400 100 0.82813609 0.82813609 0.50585936 0.010248184 - 20500 100 0.86524293 0.86524293 0.5210492 0.011145216 - 20600 100 0.92229302 0.92229302 0.54567614 0.012838894 - 20700 100 0.93499886 0.93499886 0.55161401 0.011618713 - 20800 100 0.95831407 0.95831407 0.56173113 0.014502297 - 20900 100 0.88486451 0.88486451 0.51926962 0.013847246 - 21000 100 0.66876325 0.66876325 0.39313901 0.010224296 - 21100 100 0.46578708 0.46578708 0.28086455 0.0089121873 - 21200 100 0.21445902 0.21445902 0.14749113 0.0033665892 - 21300 100 0.12935011 0.12935011 0.09319765 0.002811107 - 21400 100 0.10572326 0.10572326 0.075154962 0.0034728629 - 21500 100 0.10952604 0.10952604 0.073864376 0.0017411404 - 21600 100 0.074321422 0.074321422 0.051368858 0.0037915268 - 21700 100 0.043324694 0.043324694 0.032954769 0.00092476658 - 21800 100 0.034911155 0.034911155 0.026843877 0.00061350592 - 21900 100 0.02261818 0.02261818 0.018357224 0.00049800957 - 22000 100 0.015096211 0.015096211 0.01390442 0.00059260194 - 22100 100 0.016119209 0.016119209 0.013990821 0.00038431756 - 22200 100 0.012184692 0.012184692 0.011062653 0.00030466184 - 22300 100 0.0090526001 0.0090526001 0.0080893293 0.00082507232 - 22400 100 0.007155528 0.007155528 0.0067365227 0.00094740021 - 22500 100 0.0057433117 0.0057433117 0.0057438575 0.00016706605 - 22600 100 0.0053029734 0.0053029734 0.0050429137 0.00018457156 - 22700 100 0.0041888319 0.0041888319 0.0039979907 0.00029467329 - 22800 100 0.0046486843 0.0046486843 0.0042259456 0.00019395675 - 22900 100 0.0046414295 0.0046414295 0.0040659744 0.00016025205 - 23000 100 0.0033983576 0.0033983576 0.0033431909 0.00039998961 - 23100 100 0.0031212625 0.0031212625 0.0031113361 0.00024783655 - 23200 100 0.0026724347 0.0026724347 0.0026905233 0.00026001445 - 23300 100 0.0029222876 0.0029222876 0.002946198 0.00012385327 - 23400 100 0.0023944825 0.0023944825 0.0021829995 0.00016185776 - 23500 100 0.0020384082 0.0020384082 0.0019106613 9.2139544e-05 - 23600 100 0.0019773679 0.0019773679 0.0018577006 8.9169073e-05 - 23700 100 0.0018850072 0.0018850072 0.0017715658 9.1301463e-05 - 23800 100 0.0020857322 0.0020857322 0.001864009 7.4633597e-05 - 23900 100 0.0017616498 0.0017616498 0.001680563 4.8547939e-05 - 24000 100 0.0017183254 0.0017183254 0.0016568629 6.56741e-05 - 24100 100 0.0014311732 0.0014311732 0.0013829993 6.0743962e-05 - 24200 100 0.0013434756 0.0013434756 0.001315682 0.00025727478 - 24300 100 0.0012855885 0.0012855885 0.0012558467 9.0130585e-05 - 24400 100 0.0012731213 0.0012731213 0.0012408428 8.2008231e-05 - 24500 100 0.0011333063 0.0011333063 0.001045815 8.8391061e-05 - 24600 100 0.0010560932 0.0010560932 0.00098304208 5.6725938e-05 - 24700 100 0.00097698038 0.00097698038 0.00092381967 7.1771848e-05 - 24800 100 0.00094316799 0.00094316799 0.00089343119 5.5558578e-05 - 24900 100 0.00082812377 0.00082812377 0.00076615512 5.8668812e-05 - 25000 100 0.00076097781 0.00076097781 0.00069462801 6.5742694e-05 -Loop time of 0.0523621 on 4 procs for 5000 steps with 100 atoms - -Performance: 41251226.669 tau/day, 95488.951 timesteps/s, 9.549 Matom-step/s -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0011166 | 0.0029573 | 0.0049613 | 3.3 | 5.65 -Neigh | 0.0026276 | 0.0033989 | 0.0041666 | 1.1 | 6.49 -Comm | 0.0054479 | 0.0084136 | 0.01182 | 2.9 | 16.07 -Output | 0.00070658 | 0.00092447 | 0.0010421 | 0.0 | 1.77 -Modify | 0.0015069 | 0.012796 | 0.025273 | 9.9 | 24.44 -Other | | 0.02387 | | | 45.59 - -Nlocal: 25 ave 55 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 6 ave 14 max 0 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 39.25 ave 88 max 0 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 157 -Ave neighs/atom = 1.57 -Neighbor list builds = 280 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/granregion/log.16Mar23.granregion.funnel.g++.1 b/examples/granregion/log.16Mar23.granregion.funnel.g++.1 deleted file mode 100644 index 0ead1ddd41..0000000000 --- a/examples/granregion/log.16Mar23.granregion.funnel.g++.1 +++ /dev/null @@ -1,635 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# pour particles into cone-shaped funnel, settle them, let them run out bottom - -variable name string funnel_pour - -thermo_modify flush yes -units si -variable PI equal 3.141592653589 -variable seed equal 14314 - -############################################### -# Geometry-related parameters -############################################### - -variable xlo equal 10 -variable xhi equal 40 -variable ylo equal 10 -variable yhi equal 40 -variable zlo equal -20 -variable zhi equal 50 - -variable xc equal 25 -variable yc equal 25 - -variable zconehi equal 50 -variable zconelo equal 10 -variable zcyllo equal 0 -variable radconelo equal 2 -variable radconehi equal 20 - -################################################ -# Particle sizes -################################################ - -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.25 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.5 - -variable skin equal ${rhi} -variable skin equal 0.5 - -############################################### -# Granular contact parameters -############################################### - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable density equal 1.0 -variable EYoung equal 10^5 -variable Poisson equal 2.0/7.0 -variable GShear equal ${EYoung}/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+0.285714285714286)) - -variable gravity equal 1.0 - -variable reff equal 0.5*(${rhi}+${rlo}) -variable reff equal 0.5*(0.5+${rlo}) -variable reff equal 0.5*(0.5+0.25) -variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 -variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 -variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 - -## Typical way to set kn, kt, etc.: -variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) -variable kt equal 4.0*${GShear}/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) - -variable a equal (-2.0*log(${coeffRes})/${PI})^2 -variable a equal (-2.0*log(0.1)/${PI})^2 -variable a equal (-2.0*log(0.1)/3.141592653589)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 903.503751814138*0.5 - -variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) - -variable dt equal ${tcol}*0.05 -variable dt equal 0.00210943016014969*0.05 -timestep ${dt} -timestep 0.000105471508007485 - -############################################### -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton off -atom_style sphere - -boundary p p f - -region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 40 ${zlo} ${zhi} -region boxreg block 10 40 10 40 -20 ${zhi} -region boxreg block 10 40 10 40 -20 50 -create_box 1 boxreg -Created orthogonal box = (10 10 -20) to (40 40 50) - 1 by 1 by 1 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 -pair_coeff * * - -neighbor ${skin} multi -neighbor 0.5 multi -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Balancing ... -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 = 0 - ghost atom cutoff = 0 - binsize = 30, bins = 1 1 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hertz/history, perpetual - attributes: half, newton off, size, history - pair build: half/size/multi/newtoff - stencil: full/multi/3d - bin: multi -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -# insertion region for fix/pour - -region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box -region insreg cylinder z 25 ${yc} 10 30 50 side in units box -region insreg cylinder z 25 25 10 30 50 side in units box - -# define cone and cylinder regions - see lammps doc on region command -# note new open options - -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 2 - -region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open -region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 - -region hopreg union 2 conereg cylreg - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - - -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 3000 every 59965 steps, 2000 by step 1 - -#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke -WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895) -thermo_modify flush yes lost warn - -# Initial run to fill up the cone - -run 20000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 - -@Article{Intveld08, - author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, - title = {Accurate and Efficient Methods for Modeling Colloidal - Mixtures in an Explicit Solvent using Molecular Dynamics}, - journal = {Comput.\ Phys.\ Commut.}, - year = 2008, - volume = 179, - pages = {320--329} -} - -@article{Shire2020, - author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, - title = {{DEM} Simulations of Polydisperse Media: Efficient Contact - Detection Applied to Investigate the Quasi-Static Limit}, - journal = {Computational Particle Mechanics}, - year = {2020} -} - -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 -Per MPI rank memory allocation (min/avg/max) = 6.648 | 6.648 | 6.648 Mbytes - Step CPU Atoms KinEng - 0 0 0 -0 - 1000 0.52844331 2000 -0 - 2000 0.76085445 2000 -0 - 3000 0.99183068 2000 -0 - 4000 1.2193085 2000 -0 - 5000 1.4439617 2000 -0 - 6000 1.6703511 2000 -0 - 7000 1.9053408 2000 -0 - 8000 2.1323525 2000 -0 - 9000 2.3566342 2000 -0 - 10000 2.5829638 2000 -0 - 11000 2.8106202 2000 -0 - 12000 3.0371473 2000 -0 - 13000 3.2621782 2000 -0 - 14000 3.4860689 2000 -0 - 15000 3.7138322 2000 -0 - 16000 3.9424002 2000 -0 - 17000 4.1703584 2000 -0 - 18000 4.3973348 2000 -0 - 19000 4.6213358 2000 -0 - 20000 4.8547603 2000 -0 -Loop time of 4.85478 on 1 procs for 20000 steps with 2000 atoms - -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.52375 | 0.52375 | 0.52375 | 0.0 | 10.79 -Neigh | 0.070018 | 0.070018 | 0.070018 | 0.0 | 1.44 -Comm | 0.011077 | 0.011077 | 0.011077 | 0.0 | 0.23 -Output | 0.00071321 | 0.00071321 | 0.00071321 | 0.0 | 0.01 -Modify | 4.1233 | 4.1233 | 4.1233 | 0.0 | 84.93 -Other | | 0.126 | | | 2.59 - -Nlocal: 2000 ave 2000 max 2000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1607 ave 1607 max 1607 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1607 -Ave neighs/atom = 0.8035 -Neighbor list builds = 71 -Dangerous builds = 0 -unfix ins -run 150000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes - Step CPU Atoms KinEng - 20000 0 2000 6652.2957 - 21000 0.22761741 2000 6807.2201 - 22000 0.45508977 2000 6973.9359 - 23000 0.68132308 2000 7142.3648 - 24000 0.91084802 2000 7276.9717 - 25000 1.1397154 2000 7369.4191 - 26000 1.3724974 2000 7497.6526 - 27000 1.6037436 2000 7638.946 - 28000 1.8381254 2000 7780.0339 - 29000 2.0763695 2000 7881.8177 - 30000 2.3169444 2000 7967.2641 - 31000 2.5544704 2000 7994.9273 - 32000 2.7981688 2000 7937.0671 - 33000 3.0486439 2000 7774.0508 - 34000 3.3065315 2000 7591.1491 - 35000 3.5712927 2000 7357.5176 - 36000 3.8415508 2000 7147.2024 - 37000 4.1137466 2000 6979.1604 - 38000 4.3946186 2000 6813.2152 - 39000 4.6737386 2000 6660.2701 - 40000 4.9654287 2000 6502.8957 - 41000 5.2606376 2000 6324.3951 - 42000 5.5633065 2000 6132.7516 - 43000 5.8692745 2000 5913.1841 - 44000 6.1757115 2000 5732.2095 - 45000 6.4896845 2000 5508.8322 - 46000 6.8170163 2000 5306.8932 - 47000 7.1514543 2000 5152.0521 - 48000 7.4863157 2000 5028.2274 - 49000 7.8214974 2000 4896.102 - 50000 8.1600826 2000 4723.5189 - 51000 8.4984004 2000 4583.7526 - 52000 8.8500924 2000 4447.0187 - 53000 9.2046999 2000 4303.2307 - 54000 9.5724785 2000 4168.5251 - 55000 9.9479954 2000 4036.9704 - 56000 10.324666 2000 3901.1183 - 57000 10.708944 2000 3716.7071 - 58000 11.108887 2000 3473.5422 - 59000 11.515057 2000 3245.1223 - 60000 11.922119 2000 3039.7845 - 61000 12.331146 2000 2780.0187 - 62000 12.745147 2000 2577.3345 - 63000 13.169644 2000 2346.2488 - 64000 13.602869 2000 2116.7298 - 65000 14.044828 2000 1903.7828 - 66000 14.49159 2000 1631.1676 - 67000 14.953127 2000 1431.0198 - 68000 15.428874 2000 1212.875 - 69000 15.981012 2000 995.45046 - 70000 16.458356 2000 811.54766 - 71000 16.936094 2000 624.08622 - 72000 17.432306 2000 471.00862 - 73000 17.949423 2000 358.33486 - 74000 18.467878 2000 284.39416 - 75000 18.970599 2000 234.26671 - 76000 19.45957 2000 185.61836 - 77000 19.959792 2000 152.95918 - 78000 20.455734 2000 122.49023 - 79000 20.93849 2000 102.29396 - 80000 21.430632 2000 86.284684 - 81000 21.925932 2000 73.984781 - 82000 22.428573 2000 63.042918 - 83000 22.945552 2000 53.338428 - 84000 23.467102 2000 45.89585 - 85000 23.992243 2000 40.412826 - 86000 24.512956 2000 34.183381 - 87000 25.037944 2000 29.671524 - 88000 25.56622 2000 26.90414 - 89000 26.102251 2000 24.362631 - 90000 26.638165 2000 21.887341 - 91000 27.17863 2000 19.985662 - 92000 27.72662 2000 18.728162 - 93000 28.276842 2000 16.99941 - 94000 28.830281 2000 15.71941 - 95000 29.389744 2000 14.744057 - 96000 29.972451 2000 14.214918 - 97000 30.575245 2000 13.450182 - 98000 31.141552 2000 12.79222 - 99000 31.711177 2000 12.10595 - 100000 32.286609 2000 11.281863 - 101000 32.879692 2000 10.025419 - 102000 33.460265 2000 9.9574468 - 103000 34.040002 2000 9.4078117 - 104000 34.619096 2000 8.9079161 - 105000 35.199384 2000 8.6269302 - 106000 35.784782 2000 8.5512649 - 107000 36.37489 2000 8.4703948 - 108000 36.963891 2000 8.2747542 - 109000 37.551549 2000 8.2895118 - 110000 38.154561 2000 8.1785613 - 111000 38.749306 2000 7.8443234 - 112000 39.344241 2000 7.7436124 - 113000 39.938878 2000 7.8118604 - 114000 40.531935 2000 7.3806177 - 115000 41.130022 2000 7.0857235 - 116000 41.726772 2000 7.1346752 - 117000 42.322611 2000 7.0653751 - 118000 42.927287 2000 6.6314104 - 119000 43.524125 2000 6.2169614 - 120000 44.127912 2000 5.8988829 - 121000 44.724988 2000 5.4197277 - 122000 45.328051 2000 4.6381303 - 123000 45.93285 2000 4.4949206 - 124000 46.54149 2000 4.4261118 - 125000 47.301723 2000 4.4223703 - 126000 48.071689 2000 4.4858898 - 127000 48.834286 2000 4.3312536 - 128000 49.448737 2000 3.7124973 - 129000 50.169622 2000 3.5467396 - 130000 50.867494 2000 3.5104139 - 131000 51.585563 2000 3.5725612 - 132000 52.240372 2000 3.669455 - 133000 52.892134 2000 3.6168912 - 134000 53.50594 2000 3.3598517 - 135000 54.114565 2000 3.3743407 - 136000 54.725082 2000 3.1109764 - 137000 55.358218 2000 3.0720146 - 138000 55.977314 2000 3.1303776 - 139000 56.589791 2000 3.2052806 - 140000 57.212518 2000 2.8958882 - 141000 57.867102 2000 2.9931572 - 142000 58.690342 2000 3.0967832 - 143000 59.418639 2000 3.0576365 - 144000 60.035852 2000 3.2016943 - 145000 60.666569 2000 3.3817709 - 146000 61.368878 2000 3.4527239 - 147000 62.159309 2000 3.5928733 - 148000 62.879677 2000 3.7784682 - 149000 63.50784 2000 3.6587944 - 150000 64.129366 2000 3.7945669 - 151000 64.74324 2000 3.5551557 - 152000 65.360802 2000 3.6248848 - 153000 65.979475 2000 3.7361463 - 154000 66.593554 2000 3.8534319 - 155000 67.30899 2000 4.0101408 - 156000 68.295637 2000 3.7670652 - 157000 69.257704 2000 3.1487676 - 158000 70.085566 2000 2.980076 - 159000 70.914218 2000 3.0350592 - 160000 71.734553 2000 3.125389 - 161000 72.423913 2000 2.7516115 - 162000 73.264994 2000 2.413911 - 163000 74.126424 2000 2.297713 - 164000 75.050891 2000 2.3190806 - 165000 75.917063 2000 2.2868879 - 166000 76.783267 2000 2.1658547 - 167000 77.516683 2000 1.7511071 - 168000 78.319102 2000 1.4112478 - 169000 78.961239 2000 1.3623558 - 170000 79.578448 2000 1.3701579 -Loop time of 79.5785 on 1 procs for 150000 steps with 2000 atoms - -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 40.78 | 40.78 | 40.78 | 0.0 | 51.25 -Neigh | 0.6504 | 0.6504 | 0.6504 | 0.0 | 0.82 -Comm | 0.090848 | 0.090848 | 0.090848 | 0.0 | 0.11 -Output | 0.0059597 | 0.0059597 | 0.0059597 | 0.0 | 0.01 -Modify | 36.939 | 36.939 | 36.939 | 0.0 | 46.42 -Other | | 1.112 | | | 1.40 - -Nlocal: 2000 ave 2000 max 2000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 15308 ave 15308 max 15308 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15308 -Ave neighs/atom = 7.654 -Neighbor list builds = 367 -Dangerous builds = 0 - -# remove "plug" - need to redefine cylinder region & union - -region cylreg delete -region hopreg delete -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 - -region hopreg union 2 cylreg conereg - -unfix hopper3 -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -run 100000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes - Step CPU Atoms KinEng - 170000 0 2000 1.3701579 - 171000 0.71457906 2000 2.3724823 - 172000 1.4067557 2000 3.5881441 - 173000 2.0500352 2000 5.3771633 - 174000 2.8020081 2000 7.5896471 - 175000 3.467807 2000 10.77251 - 176000 4.064748 2000 14.806868 - 177000 4.6769962 2000 19.607624 - 178000 5.26259 2000 25.426227 - 179000 5.8424937 2000 32.23584 - 180000 6.4222206 2000 39.930468 - 181000 6.9910375 2000 47.686304 - 182000 7.5601562 2000 56.506806 - 183000 8.1243537 2000 66.514326 - 184000 8.6871123 2000 77.554644 - 185000 9.3749051 2000 89.224002 - 186000 10.008412 2000 102.07846 - 187000 10.668269 2000 116.08141 - 188000 11.26663 2000 130.97964 - 189000 11.874542 2000 146.77806 - 190000 12.436262 2000 162.79858 - 191000 12.973297 2000 179.02052 - 192000 13.532286 2000 196.26683 - 193000 14.056018 2000 214.38928 - 194000 14.593726 2000 232.32068 - 195000 15.115478 2000 251.74644 - 196000 15.637308 2000 272.25231 - 197000 16.159144 2000 294.64075 - 198000 16.676958 2000 318.32895 - 199000 17.186114 2000 342.44005 - 200000 17.706244 2000 368.35469 - 201000 18.221731 2000 395.2465 - 202000 18.739505 2000 422.63599 - 203000 19.259645 2000 450.45248 - 204000 19.769875 2000 479.60812 - 205000 20.293972 2000 510.44155 - 206000 20.806658 2000 543.25751 - 207000 21.348998 2000 577.35928 - 208000 21.888691 2000 612.29718 - 209000 22.421596 2000 647.8951 - 210000 22.922782 2000 683.79409 - 211000 23.473165 2000 720.36556 - 212000 24.008952 2000 759.27331 - 213000 24.56155 2000 798.27302 - 214000 25.062386 2000 837.93849 - 215000 25.563743 2000 877.92945 - 216000 26.066188 2000 919.62532 - 217000 26.584605 2000 962.83509 - 218000 27.15076 2000 1008.5243 - 219000 27.651387 2000 1054.5769 - 220000 28.146147 2000 1103.1843 - 221000 28.644239 2000 1153.0349 - 222000 29.141899 2000 1204.5599 - 223000 29.636644 2000 1257.1367 - 224000 30.13786 2000 1308.6735 -WARNING: Lost atoms: original 2000 current 1999 (src/thermo.cpp:487) - 225000 30.638093 1999 1360.1205 - 226000 31.127956 1998 1404.8405 - 227000 31.620394 1996 1448.4869 - 228000 32.108597 1992 1491.8112 - 229000 32.592048 1985 1518.7013 - 230000 33.067462 1971 1507.6699 - 231000 33.552874 1965 1533.5096 - 232000 34.037763 1948 1489.4128 - 233000 34.531058 1933 1477.4536 - 234000 35.01451 1915 1425.8398 - 235000 35.495081 1904 1410.1451 - 236000 35.963357 1892 1401.7595 - 237000 36.428382 1880 1368.893 - 238000 36.890459 1868 1341.8885 - 239000 37.358838 1850 1286.7968 - 240000 37.828549 1833 1219.5123 - 241000 38.29428 1820 1173.3608 - 242000 38.750021 1806 1106.0727 - 243000 39.206425 1788 1035.912 - 244000 39.690492 1779 1021.6147 - 245000 40.138287 1767 969.40032 - 246000 40.582591 1757 939.12022 - 247000 41.02378 1739 840.9396 - 248000 41.472154 1730 822.06575 - 249000 41.916625 1719 762.11057 - 250000 42.365019 1707 708.50308 - 251000 42.804617 1700 692.12647 - 252000 43.257666 1697 694.5812 - 253000 43.777656 1686 652.36951 - 254000 44.244131 1682 662.95256 - 255000 44.667759 1677 637.34619 - 256000 45.111967 1672 630.71277 - 257000 45.550194 1669 641.87365 - 258000 45.985106 1665 635.862 - 259000 46.42582 1664 658.5339 - 260000 46.860965 1662 669.95468 - 261000 47.298309 1660 676.93495 - 262000 47.748236 1657 681.72646 - 263000 48.215018 1655 687.4078 - 264000 48.657973 1651 681.61352 - 265000 49.076584 1647 673.20622 - 266000 49.497823 1644 677.30073 - 267000 49.917789 1641 671.05897 - 268000 50.347112 1639 689.55776 - 269000 50.778062 1637 711.98809 - 270000 51.226034 1633 705.29974 -Loop time of 51.2261 on 1 procs for 100000 steps with 1633 atoms - -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 27.462 | 27.462 | 27.462 | 0.0 | 53.61 -Neigh | 0.47887 | 0.47887 | 0.47887 | 0.0 | 0.93 -Comm | 0.058496 | 0.058496 | 0.058496 | 0.0 | 0.11 -Output | 0.0039167 | 0.0039167 | 0.0039167 | 0.0 | 0.01 -Modify | 22.566 | 22.566 | 22.566 | 0.0 | 44.05 -Other | | 0.6567 | | | 1.28 - -Nlocal: 1633 ave 1633 max 1633 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 11358 ave 11358 max 11358 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 11358 -Ave neighs/atom = 6.955297 -Neighbor list builds = 244 -Dangerous builds = 0 -Total wall time: 0:02:15 diff --git a/examples/granregion/log.16Mar23.granregion.funnel.g++.4 b/examples/granregion/log.16Mar23.granregion.funnel.g++.4 deleted file mode 100644 index 451e508fe3..0000000000 --- a/examples/granregion/log.16Mar23.granregion.funnel.g++.4 +++ /dev/null @@ -1,635 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# pour particles into cone-shaped funnel, settle them, let them run out bottom - -variable name string funnel_pour - -thermo_modify flush yes -units si -variable PI equal 3.141592653589 -variable seed equal 14314 - -############################################### -# Geometry-related parameters -############################################### - -variable xlo equal 10 -variable xhi equal 40 -variable ylo equal 10 -variable yhi equal 40 -variable zlo equal -20 -variable zhi equal 50 - -variable xc equal 25 -variable yc equal 25 - -variable zconehi equal 50 -variable zconelo equal 10 -variable zcyllo equal 0 -variable radconelo equal 2 -variable radconehi equal 20 - -################################################ -# Particle sizes -################################################ - -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.25 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.5 - -variable skin equal ${rhi} -variable skin equal 0.5 - -############################################### -# Granular contact parameters -############################################### - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable density equal 1.0 -variable EYoung equal 10^5 -variable Poisson equal 2.0/7.0 -variable GShear equal ${EYoung}/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+0.285714285714286)) - -variable gravity equal 1.0 - -variable reff equal 0.5*(${rhi}+${rlo}) -variable reff equal 0.5*(0.5+${rlo}) -variable reff equal 0.5*(0.5+0.25) -variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 -variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 -variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 - -## Typical way to set kn, kt, etc.: -variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) -variable kt equal 4.0*${GShear}/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) - -variable a equal (-2.0*log(${coeffRes})/${PI})^2 -variable a equal (-2.0*log(0.1)/${PI})^2 -variable a equal (-2.0*log(0.1)/3.141592653589)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 903.503751814138*0.5 - -variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) - -variable dt equal ${tcol}*0.05 -variable dt equal 0.00210943016014969*0.05 -timestep ${dt} -timestep 0.000105471508007485 - -############################################### -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton off -atom_style sphere - -boundary p p f - -region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 40 ${zlo} ${zhi} -region boxreg block 10 40 10 40 -20 ${zhi} -region boxreg block 10 40 10 40 -20 50 -create_box 1 boxreg -Created orthogonal box = (10 10 -20) to (40 40 50) - 1 by 1 by 4 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 -pair_coeff * * - -neighbor ${skin} multi -neighbor 0.5 multi -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Balancing ... -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 = 0 - ghost atom cutoff = 0 - binsize = 30, bins = 1 1 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hertz/history, perpetual - attributes: half, newton off, size, history - pair build: half/size/multi/newtoff - stencil: full/multi/3d - bin: multi -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -# insertion region for fix/pour - -region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box -region insreg cylinder z 25 ${yc} 10 30 50 side in units box -region insreg cylinder z 25 25 10 30 50 side in units box - -# define cone and cylinder regions - see lammps doc on region command -# note new open options - -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 2 - -region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open -region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 - -region hopreg union 2 conereg cylreg - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - - -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 3000 every 59965 steps, 2000 by step 1 - -#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke -WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895) -thermo_modify flush yes lost warn - -# Initial run to fill up the cone - -run 20000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 - -@Article{Intveld08, - author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, - title = {Accurate and Efficient Methods for Modeling Colloidal - Mixtures in an Explicit Solvent using Molecular Dynamics}, - journal = {Comput.\ Phys.\ Commut.}, - year = 2008, - volume = 179, - pages = {320--329} -} - -@article{Shire2020, - author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, - title = {{DEM} Simulations of Polydisperse Media: Efficient Contact - Detection Applied to Investigate the Quasi-Static Limit}, - journal = {Computational Particle Mechanics}, - year = {2020} -} - -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 -Per MPI rank memory allocation (min/avg/max) = 6.049 | 6.049 | 6.049 Mbytes - Step CPU Atoms KinEng - 0 0 0 -0 - 1000 0.55467905 2000 -0 - 2000 0.77825615 2000 -0 - 3000 0.99338813 2000 -0 - 4000 1.2048904 2000 -0 - 5000 1.4073987 2000 -0 - 6000 1.6070452 2000 -0 - 7000 1.8056594 2000 -0 - 8000 1.9907326 2000 -0 - 9000 2.1732359 2000 -0 - 10000 2.3525506 2000 -0 - 11000 2.4202338 2000 -0 - 12000 2.4883928 2000 -0 - 13000 2.5587335 2000 -0 - 14000 2.6327822 2000 -0 - 15000 2.7095893 2000 -0 - 16000 2.7909032 2000 -0 - 17000 2.8763781 2000 -0 - 18000 2.9671807 2000 -0 - 19000 3.05783 2000 -0 - 20000 3.1546642 2000 -0 -Loop time of 3.1547 on 4 procs for 20000 steps with 2000 atoms - -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.045592 | 0.12271 | 0.29398 | 28.5 | 3.89 -Neigh | 0.011353 | 0.019401 | 0.032667 | 5.7 | 0.61 -Comm | 0.043342 | 0.09899 | 0.1539 | 14.6 | 3.14 -Output | 0.00097884 | 0.0019761 | 0.0024333 | 1.3 | 0.06 -Modify | 0.8096 | 1.2822 | 2.26 | 50.7 | 40.65 -Other | | 1.629 | | | 51.65 - -Nlocal: 500 ave 510 max 493 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Nghost: 154 ave 227 max 79 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 415.5 ave 610 max 258 min -Histogram: 1 1 0 0 0 0 1 0 0 1 - -Total # of neighbors = 1662 -Ave neighs/atom = 0.831 -Neighbor list builds = 71 -Dangerous builds = 0 -unfix ins -run 150000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.5 | 12.68 Mbytes - Step CPU Atoms KinEng - 20000 0 2000 6652.2957 - 21000 0.068149031 2000 6807.2201 - 22000 0.13906682 2000 6973.9359 - 23000 0.21167896 2000 7142.3648 - 24000 0.28828482 2000 7276.9717 - 25000 0.36895294 2000 7369.4191 - 26000 0.45705665 2000 7497.6526 - 27000 0.55283141 2000 7638.946 - 28000 0.65163553 2000 7780.0339 - 29000 0.75208427 2000 7881.8177 - 30000 0.85956458 2000 7967.2641 - 31000 0.94177635 2000 7994.9273 - 32000 1.0345834 2000 7937.0672 - 33000 1.1315152 2000 7774.0508 - 34000 1.2426423 2000 7591.1511 - 35000 1.3578344 2000 7357.5032 - 36000 1.4893311 2000 7147.3776 - 37000 1.6240315 2000 6980.0719 - 38000 1.7664339 2000 6813.0872 - 39000 1.91857 2000 6657.0694 - 40000 2.0835393 2000 6505.1356 - 41000 2.2038908 2000 6330.3106 - 42000 2.330345 2000 6148.0635 - 43000 2.4596185 2000 5933.4808 - 44000 2.5912876 2000 5759.5507 - 45000 2.7316375 2000 5510.4729 - 46000 2.8777238 2000 5332.8673 - 47000 3.0357893 2000 5164.4197 - 48000 3.1931582 2000 5027.4099 - 49000 3.341993 2000 4904.6999 - 50000 3.4914327 2000 4712.0967 - 51000 3.6880787 2000 4575.8693 - 52000 3.8868278 2000 4443.4894 - 53000 4.0538325 2000 4272.1666 - 54000 4.2275386 2000 4113.2811 - 55000 4.3935565 2000 3974.5981 - 56000 4.6008319 2000 3863.5272 - 57000 4.8305792 2000 3676.8918 - 58000 5.1085757 2000 3446.5177 - 59000 5.3025239 2000 3227.8857 - 60000 5.5061134 2000 2997.8151 - 61000 5.6771065 2000 2745.5998 - 62000 5.8533046 2000 2530.2536 - 63000 6.0266287 2000 2352.9283 - 64000 6.1975348 2000 2102.4916 - 65000 6.375875 2000 1906.3034 - 66000 6.6008814 2000 1683.179 - 67000 6.8728018 2000 1440.0663 - 68000 7.1104699 2000 1220.2743 - 69000 7.3660591 2000 1012.4596 - 70000 7.6208232 2000 796.99913 - 71000 7.8459169 2000 631.28788 - 72000 8.0433916 2000 459.93641 - 73000 8.2225178 2000 359.28959 - 74000 8.3982201 2000 286.19292 - 75000 8.5769976 2000 235.53259 - 76000 8.7541865 2000 187.55737 - 77000 9.0010462 2000 144.42323 - 78000 9.2721615 2000 116.12613 - 79000 9.4992863 2000 95.625301 - 80000 9.7368141 2000 82.645629 - 81000 9.9462546 2000 72.124657 - 82000 10.15281 2000 64.266704 - 83000 10.365519 2000 56.7285 - 84000 10.55069 2000 49.44393 - 85000 10.764107 2000 42.434733 - 86000 10.993211 2000 37.816266 - 87000 11.243268 2000 33.892006 - 88000 11.487204 2000 29.898596 - 89000 11.684173 2000 26.4401 - 90000 11.880908 2000 23.329056 - 91000 12.078366 2000 21.291141 - 92000 12.347446 2000 19.494401 - 93000 12.582632 2000 18.157646 - 94000 12.833491 2000 17.176709 - 95000 13.109452 2000 16.059418 - 96000 13.34541 2000 15.524934 - 97000 13.604566 2000 13.887097 - 98000 13.816696 2000 12.98846 - 99000 14.043128 2000 12.325347 - 100000 14.35998 2000 11.567779 - 101000 14.584033 2000 11.097346 - 102000 14.793606 2000 10.981696 - 103000 15.011832 2000 10.914661 - 104000 15.223053 2000 10.183009 - 105000 15.435892 2000 9.9825606 - 106000 15.651946 2000 9.5164341 - 107000 15.870696 2000 9.4270389 - 108000 16.237826 2000 9.2752131 - 109000 16.525601 2000 8.580319 - 110000 16.74452 2000 8.3138082 - 111000 16.991527 2000 7.826454 - 112000 17.322972 2000 7.5958866 - 113000 17.649386 2000 7.2760339 - 114000 17.967676 2000 7.2879075 - 115000 18.27941 2000 6.8298855 - 116000 18.619507 2000 6.6964815 - 117000 18.979092 2000 6.490952 - 118000 19.303215 2000 6.0204595 - 119000 19.683409 2000 5.9293145 - 120000 20.034873 2000 5.7244854 - 121000 20.329374 2000 5.4221021 - 122000 20.670529 2000 4.8227757 - 123000 20.970073 2000 4.7914829 - 124000 21.297132 2000 4.6895984 - 125000 21.524346 2000 4.4951309 - 126000 21.742931 2000 4.5186107 - 127000 21.983039 2000 4.5989696 - 128000 22.203881 2000 4.5578225 - 129000 22.428553 2000 4.2667783 - 130000 22.662049 2000 4.0855202 - 131000 22.893977 2000 4.129346 - 132000 23.134398 2000 4.1720282 - 133000 23.367561 2000 4.3178701 - 134000 23.614361 2000 4.1047803 - 135000 23.840139 2000 3.856834 - 136000 24.095293 2000 4.0099605 - 137000 24.320746 2000 4.1104868 - 138000 24.555868 2000 4.1538456 - 139000 24.798604 2000 4.3079797 - 140000 25.125474 2000 4.0655486 - 141000 25.360498 2000 4.1257388 - 142000 25.597535 2000 4.1180413 - 143000 25.824173 2000 4.2764691 - 144000 26.082826 2000 4.3992832 - 145000 26.307002 2000 4.0978942 - 146000 26.532413 2000 4.1776805 - 147000 26.759469 2000 4.2261665 - 148000 26.989405 2000 4.4049886 - 149000 27.215826 2000 4.5559941 - 150000 27.443235 2000 4.7449947 - 151000 27.670397 2000 4.962558 - 152000 27.901368 2000 4.8517188 - 153000 28.148201 2000 4.9263912 - 154000 28.379071 2000 4.6200149 - 155000 28.621063 2000 4.8289752 - 156000 28.870192 2000 5.043235 - 157000 29.105614 2000 5.2399981 - 158000 29.330537 2000 5.494424 - 159000 29.558095 2000 4.9215021 - 160000 29.785841 2000 4.8938104 - 161000 30.011182 2000 5.0832139 - 162000 30.23825 2000 5.2281894 - 163000 30.464829 2000 5.4710487 - 164000 30.719854 2000 5.7311326 - 165000 31.038065 2000 5.9048483 - 166000 31.340672 2000 6.1177544 - 167000 31.649901 2000 4.0749212 - 168000 31.928746 2000 4.0087545 - 169000 32.153717 2000 2.8333927 - 170000 32.380796 2000 2.6131424 -Loop time of 32.3808 on 4 procs for 150000 steps with 2000 atoms - -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 6.997 | 12.251 | 14.992 | 89.3 | 37.83 -Neigh | 0.1358 | 0.20191 | 0.24331 | 9.0 | 0.62 -Comm | 1.2102 | 2.0432 | 2.4992 | 36.1 | 6.31 -Output | 0.0079578 | 0.012222 | 0.020149 | 4.4 | 0.04 -Modify | 7.1333 | 9.974 | 12.03 | 56.2 | 30.80 -Other | | 7.899 | | | 24.39 - -Nlocal: 500 ave 547 max 414 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 447.5 ave 678 max 201 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 4478.75 ave 5715 max 3358 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 17915 -Ave neighs/atom = 8.9575 -Neighbor list builds = 375 -Dangerous builds = 0 - -# remove "plug" - need to redefine cylinder region & union - -region cylreg delete -region hopreg delete -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 - -region hopreg union 2 cylreg conereg - -unfix hopper3 -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -run 100000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 12.34 | 12.53 | 12.68 Mbytes - Step CPU Atoms KinEng - 170000 0 2000 2.6131424 - 171000 0.22601136 2000 3.529459 - 172000 0.45221016 2000 4.7071494 - 173000 0.68427839 2000 6.3480095 - 174000 0.91114205 2000 8.8055429 - 175000 1.1431874 2000 12.020148 - 176000 1.3732197 2000 16.079961 - 177000 1.6051751 2000 20.911155 - 178000 1.8346523 2000 26.447901 - 179000 2.0762403 2000 32.277607 - 180000 2.3420473 2000 39.374754 - 181000 2.6328957 2000 46.824434 - 182000 2.8669203 2000 54.755937 - 183000 3.1047916 2000 63.957816 - 184000 3.3310346 2000 74.217343 - 185000 3.5685015 2000 85.472859 - 186000 3.7955114 2000 97.586962 - 187000 4.0326183 2000 110.39658 - 188000 4.267244 2000 123.54524 - 189000 4.4987867 2000 137.45798 - 190000 4.7358838 2000 151.81094 - 191000 4.9494874 2000 166.91945 - 192000 5.1552044 2000 182.93379 - 193000 5.3547002 2000 200.32195 - 194000 5.5590208 2000 218.31863 - 195000 5.7575332 2000 237.22122 - 196000 5.9520759 2000 255.12936 - 197000 6.1457469 2000 273.87347 - 198000 6.341216 2000 293.82126 - 199000 6.5397944 2000 315.13067 - 200000 6.7418645 2000 337.18517 - 201000 6.9368245 2000 359.48438 - 202000 7.1538903 2000 382.76229 - 203000 7.3864641 2000 408.60338 - 204000 7.6731476 2000 435.15421 - 205000 7.9053649 2000 462.53542 - 206000 8.1480905 2000 490.85791 - 207000 8.3856692 2000 519.80878 - 208000 8.6034715 2000 550.44978 - 209000 8.8046602 2000 581.78594 - 210000 9.0044136 2000 615.02491 - 211000 9.2216638 2000 649.34564 - 212000 9.4269046 2000 684.24357 - 213000 9.6587854 2000 720.72627 - 214000 9.8596293 2000 757.96901 - 215000 10.05877 2000 796.8493 - 216000 10.256066 2000 836.58839 - 217000 10.48718 2000 877.81823 - 218000 10.694787 2000 920.81077 - 219000 10.891455 2000 963.77552 - 220000 11.147269 2000 1007.6868 - 221000 11.400829 2000 1054.0654 - 222000 11.65238 2000 1102.4934 - 223000 11.846807 2000 1151.1348 - 224000 12.040148 2000 1200.6622 - 225000 12.229259 2000 1251.5126 -WARNING: Lost atoms: original 2000 current 1999 (src/thermo.cpp:487) - 226000 12.420863 1999 1299.6349 - 227000 12.635492 1997 1338.1126 - 228000 12.827738 1987 1354.6661 - 229000 13.016127 1980 1369.1412 - 230000 13.211511 1970 1369.1776 - 231000 13.404909 1963 1377.7863 - 232000 13.602332 1950 1362.1028 - 233000 13.796103 1938 1344.4535 - 234000 13.988442 1924 1318.1397 - 235000 14.185813 1907 1269.3181 - 236000 14.378388 1895 1242.269 - 237000 14.568867 1881 1188.0729 - 238000 14.75676 1868 1162.8778 - 239000 14.947894 1854 1111.9974 - 240000 15.160004 1840 1050.2813 - 241000 15.340495 1831 1024.5782 - 242000 15.523597 1816 980.07203 - 243000 15.725193 1807 973.84606 - 244000 15.902549 1796 936.95947 - 245000 16.081382 1790 916.53685 - 246000 16.261081 1780 893.82891 - 247000 16.451727 1770 853.09944 - 248000 16.628641 1755 804.73429 - 249000 16.804105 1749 773.19378 - 250000 16.978354 1738 734.78084 - 251000 17.152527 1725 668.92528 - 252000 17.328291 1717 651.36038 - 253000 17.512786 1706 595.48412 - 254000 17.695931 1699 564.79829 - 255000 17.874221 1695 558.19897 - 256000 18.050516 1693 568.02459 - 257000 18.228697 1692 584.97166 - 258000 18.400925 1689 574.19701 - 259000 18.576449 1687 583.36332 - 260000 18.754006 1684 577.56927 - 261000 18.946091 1681 582.0375 - 262000 19.182957 1679 583.29644 - 263000 19.394795 1676 575.09831 - 264000 19.604668 1673 575.78272 - 265000 19.81517 1672 595.66572 - 266000 20.046658 1670 610.84262 - 267000 20.332684 1665 588.36505 - 268000 20.573691 1662 593.44831 - 269000 20.800574 1660 600.31964 - 270000 21.058624 1656 588.46212 -Loop time of 21.0587 on 4 procs for 100000 steps with 1656 atoms - -99.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.8632 | 8.4037 | 11.541 | 97.3 | 39.91 -Neigh | 0.13431 | 0.15665 | 0.17248 | 3.8 | 0.74 -Comm | 0.70516 | 1.4552 | 1.9637 | 40.7 | 6.91 -Output | 0.0030904 | 0.0079543 | 0.016722 | 5.9 | 0.04 -Modify | 5.3661 | 6.1781 | 6.8249 | 22.0 | 29.34 -Other | | 4.857 | | | 23.06 - -Nlocal: 414 ave 426 max 385 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 408 ave 634 max 183 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 3463 ave 4360 max 2354 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 13852 -Ave neighs/atom = 8.3647343 -Neighbor list builds = 255 -Dangerous builds = 0 -Total wall time: 0:00:56 diff --git a/examples/granregion/log.16Mar23.granregion.mixer.g++.1 b/examples/granregion/log.16Mar23.granregion.mixer.g++.1 deleted file mode 100644 index 3fc012d20c..0000000000 --- a/examples/granregion/log.16Mar23.granregion.mixer.g++.1 +++ /dev/null @@ -1,634 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -variable name string mixer - -thermo_modify flush yes -variable seed equal 14314 - -############################################### -# Particle parameters -################################################ - -variable rlo equal 0.3 -variable rhi equal 0.6 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.3 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.6 -variable skin equal ${rhi} -variable skin equal 0.6 - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable kn equal 10^5 -variable kt equal 0.2*${kn} -variable kt equal 0.2*100000 - -variable gravity equal 1.0 -variable density equal 1.0 - -variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 -variable a equal (-2.0*log(${coeffRes})/PI)^2 -variable a equal (-2.0*log(0.1)/PI)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 806.699778405191*0.5 - -variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) - -variable dt equal ${tcol}*0.02 -variable dt equal 0.00236257621510454*0.02 -timestep ${dt} -timestep 4.72515243020908e-05 - -############################################### - -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton on -atom_style sphere - -boundary p p f - -region boxreg block 0 20 0 20 0 20 -create_box 1 boxreg -Created orthogonal box = (0 0 0) to (20 20 20) - 1 by 1 by 1 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 -pair_coeff * * - -neighbor ${skin} multi -neighbor 0.6 multi -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Balancing ... -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 = 0 - ghost atom cutoff = 0 - binsize = 20, bins = 1 1 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hertz/history, perpetual - attributes: half, newton on, size, history - pair build: half/size/multi/newton - stencil: half/multi/3d - bin: multi -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -region insreg cylinder z 10 10 8 10 18 side in units box -region cylreg cylinder z 10 10 10 0 20 side in units box - -variable theta equal (step/400000)*2*PI - -region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box -region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box - -region mixer intersect 3 cylreg b1 b2 side in - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - -fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer - -fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 -Particle insertion: 444 every 84653 steps, 1000 by step 169307 - -#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke v_theta -WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895) -thermo_modify flush yes lost warn - -run 200000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 - -@Article{Intveld08, - author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, - title = {Accurate and Efficient Methods for Modeling Colloidal - Mixtures in an Explicit Solvent using Molecular Dynamics}, - journal = {Comput.\ Phys.\ Commut.}, - year = 2008, - volume = 179, - pages = {320--329} -} - -@article{Shire2020, - author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, - title = {{DEM} Simulations of Polydisperse Media: Efficient Contact - Detection Applied to Investigate the Quasi-Static Limit}, - journal = {Computational Particle Mechanics}, - year = {2020} -} - -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 -Per MPI rank memory allocation (min/avg/max) = 5.861 | 5.861 | 5.861 Mbytes - Step CPU Atoms KinEng v_theta - 0 0 0 -0 0 - 1000 0.11477344 444 -0 0.015707963 - 2000 0.21604269 444 -0 0.031415927 - 3000 0.31421365 444 -0 0.04712389 - 4000 0.41095902 444 -0 0.062831853 - 5000 0.50703042 444 -0 0.078539816 - 6000 0.60585007 444 -0 0.09424778 - 7000 0.70232419 444 -0 0.10995574 - 8000 0.80002622 444 -0 0.12566371 - 9000 0.89464008 444 -0 0.14137167 - 10000 0.99260726 444 -0 0.15707963 - 11000 1.090675 444 -0 0.1727876 - 12000 1.1878107 444 -0 0.18849556 - 13000 1.2860401 444 -0 0.20420352 - 14000 1.3830433 444 -0 0.21991149 - 15000 1.4834023 444 -0 0.23561945 - 16000 1.5799984 444 -0 0.25132741 - 17000 1.6758091 444 -0 0.26703538 - 18000 1.7713554 444 -0 0.28274334 - 19000 1.8684734 444 -0 0.2984513 - 20000 1.9661563 444 -0 0.31415927 - 21000 2.0629748 444 -0 0.32986723 - 22000 2.1575594 444 -0 0.34557519 - 23000 2.2530422 444 -0 0.36128316 - 24000 2.3525179 444 -0 0.37699112 - 25000 2.4494323 444 -0 0.39269908 - 26000 2.5454666 444 -0 0.40840704 - 27000 2.6402269 444 -0 0.42411501 - 28000 2.7364338 444 -0 0.43982297 - 29000 2.8349 444 -0 0.45553093 - 30000 2.9327959 444 -0 0.4712389 - 31000 3.0304534 444 -0 0.48694686 - 32000 3.1315005 444 -0 0.50265482 - 33000 3.2290307 444 -0 0.51836279 - 34000 3.3243787 444 -0 0.53407075 - 35000 3.4232964 444 -0 0.54977871 - 36000 3.5235978 444 -0 0.56548668 - 37000 3.6214101 444 -0 0.58119464 - 38000 3.7179412 444 -0 0.5969026 - 39000 3.8159856 444 -0 0.61261057 - 40000 3.9121916 444 -0 0.62831853 - 41000 4.0080794 444 -0 0.64402649 - 42000 4.1087349 444 -0 0.65973446 - 43000 4.2059697 444 -0 0.67544242 - 44000 4.3043867 444 -0 0.69115038 - 45000 4.4014253 444 -0 0.70685835 - 46000 4.5000241 444 -0 0.72256631 - 47000 4.5970258 444 -0 0.73827427 - 48000 4.6929243 444 -0 0.75398224 - 49000 4.7894702 444 -0 0.7696902 - 50000 4.8858098 444 -0 0.78539816 - 51000 4.985063 444 -0 0.80110613 - 52000 5.0863877 444 -0 0.81681409 - 53000 5.181301 444 -0 0.83252205 - 54000 5.2819523 444 -0 0.84823002 - 55000 5.3895357 444 -0 0.86393798 - 56000 5.5225568 444 -0 0.87964594 - 57000 5.6473901 444 -0 0.89535391 - 58000 5.7786123 444 -0 0.91106187 - 59000 5.8932617 444 -0 0.92676983 - 60000 6.004952 444 -0 0.9424778 - 61000 6.1168028 444 -0 0.95818576 - 62000 6.2274784 444 -0 0.97389372 - 63000 6.341172 444 -0 0.98960169 - 64000 6.4565154 444 -0 1.0053096 - 65000 6.5684785 444 -0 1.0210176 - 66000 6.6836542 444 -0 1.0367256 - 67000 6.797745 444 -0 1.0524335 - 68000 6.9091592 444 -0 1.0681415 - 69000 7.0230958 444 -0 1.0838495 - 70000 7.140508 444 -0 1.0995574 - 71000 7.2547153 444 -0 1.1152654 - 72000 7.3698096 444 -0 1.1309734 - 73000 7.4846587 444 -0 1.1466813 - 74000 7.6005538 444 -0 1.1623893 - 75000 7.715498 444 -0 1.1780972 - 76000 7.8306339 444 -0 1.1938052 - 77000 7.9458861 444 -0 1.2095132 - 78000 8.0608796 444 -0 1.2252211 - 79000 8.1819612 444 -0 1.2409291 - 80000 8.3017939 444 -0 1.2566371 - 81000 8.4206794 444 -0 1.272345 - 82000 8.5396045 444 -0 1.288053 - 83000 8.6588178 444 -0 1.303761 - 84000 8.7939815 444 -0 1.3194689 - 85000 8.9999511 888 -0 1.3351769 - 86000 9.2762515 888 -0 1.3508848 - 87000 9.5497189 888 -0 1.3665928 - 88000 9.8025426 888 -0 1.3823008 - 89000 10.063005 888 -0 1.3980087 - 90000 10.343956 888 -0 1.4137167 - 91000 10.630004 888 -0 1.4294247 - 92000 10.865437 888 -0 1.4451326 - 93000 11.090302 888 -0 1.4608406 - 94000 11.306921 888 -0 1.4765485 - 95000 11.525442 888 -0 1.4922565 - 96000 11.786482 888 -0 1.5079645 - 97000 12.033336 888 -0 1.5236724 - 98000 12.258224 888 -0 1.5393804 - 99000 12.486583 888 -0 1.5550884 - 100000 12.70566 888 -0 1.5707963 - 101000 12.934051 888 -0 1.5865043 - 102000 13.194977 888 -0 1.6022123 - 103000 13.503561 888 -0 1.6179202 - 104000 13.737785 888 -0 1.6336282 - 105000 13.96388 888 -0 1.6493361 - 106000 14.190156 888 -0 1.6650441 - 107000 14.416346 888 -0 1.6807521 - 108000 14.642321 888 -0 1.69646 - 109000 14.877668 888 -0 1.712168 - 110000 15.114644 888 -0 1.727876 - 111000 15.354762 888 -0 1.7435839 - 112000 15.615795 888 -0 1.7592919 - 113000 15.854301 888 -0 1.7749998 - 114000 16.099855 888 -0 1.7907078 - 115000 16.344044 888 -0 1.8064158 - 116000 16.60829 888 -0 1.8221237 - 117000 16.847146 888 -0 1.8378317 - 118000 17.086787 888 -0 1.8535397 - 119000 17.324264 888 -0 1.8692476 - 120000 17.563913 888 -0 1.8849556 - 121000 17.798333 888 -0 1.9006636 - 122000 18.033339 888 -0 1.9163715 - 123000 18.275883 888 -0 1.9320795 - 124000 18.542879 888 -0 1.9477874 - 125000 18.790098 888 -0 1.9634954 - 126000 19.034113 888 -0 1.9792034 - 127000 19.286183 888 -0 1.9949113 - 128000 19.574764 888 -0 2.0106193 - 129000 19.832536 888 -0 2.0263273 - 130000 20.085705 888 -0 2.0420352 - 131000 20.327805 888 -0 2.0577432 - 132000 20.576476 888 -0 2.0734512 - 133000 20.82021 888 -0 2.0891591 - 134000 21.063425 888 -0 2.1048671 - 135000 21.304848 888 -0 2.120575 - 136000 21.554936 888 -0 2.136283 - 137000 21.797949 888 -0 2.151991 - 138000 22.041181 888 -0 2.1676989 - 139000 22.288509 888 -0 2.1834069 - 140000 22.539512 888 -0 2.1991149 - 141000 22.786046 888 -0 2.2148228 - 142000 23.052553 888 -0 2.2305308 - 143000 23.321282 888 -0 2.2462387 - 144000 23.619171 888 -0 2.2619467 - 145000 23.918581 888 -0 2.2776547 - 146000 24.200849 888 -0 2.2933626 - 147000 24.500127 888 -0 2.3090706 - 148000 24.756357 888 -0 2.3247786 - 149000 25.015262 888 -0 2.3404865 - 150000 25.271136 888 -0 2.3561945 - 151000 25.519846 888 -0 2.3719025 - 152000 25.780481 888 -0 2.3876104 - 153000 26.027917 888 -0 2.4033184 - 154000 26.277021 888 -0 2.4190263 - 155000 26.54158 888 -0 2.4347343 - 156000 26.828357 888 -0 2.4504423 - 157000 27.172993 888 -0 2.4661502 - 158000 27.454171 888 -0 2.4818582 - 159000 27.72964 888 -0 2.4975662 - 160000 28.007464 888 -0 2.5132741 - 161000 28.28268 888 -0 2.5289821 - 162000 28.561094 888 -0 2.54469 - 163000 28.839295 888 -0 2.560398 - 164000 29.117588 888 -0 2.576106 - 165000 29.394126 888 -0 2.5918139 - 166000 29.675102 888 -0 2.6075219 - 167000 29.951524 888 -0 2.6232299 - 168000 30.233181 888 -0 2.6389378 - 169000 30.516798 888 -0 2.6546458 - 170000 30.818897 1000 -0 2.6703538 - 171000 31.215403 1000 -0 2.6860617 - 172000 31.528362 1000 -0 2.7017697 - 173000 31.844759 1000 -0 2.7174776 - 174000 32.159787 1000 -0 2.7331856 - 175000 32.482605 1000 -0 2.7488936 - 176000 32.798004 1000 -0 2.7646015 - 177000 33.112668 1000 -0 2.7803095 - 178000 33.429501 1000 -0 2.7960175 - 179000 33.74646 1000 -0 2.8117254 - 180000 34.059172 1000 -0 2.8274334 - 181000 34.381226 1000 -0 2.8431414 - 182000 34.697465 1000 -0 2.8588493 - 183000 35.008892 1000 -0 2.8745573 - 184000 35.332856 1000 -0 2.8902652 - 185000 35.650733 1000 -0 2.9059732 - 186000 35.971328 1000 -0 2.9216812 - 187000 36.298046 1000 -0 2.9373891 - 188000 36.622634 1000 -0 2.9530971 - 189000 36.945728 1000 -0 2.9688051 - 190000 37.268801 1000 -0 2.984513 - 191000 37.592615 1000 -0 3.000221 - 192000 37.915197 1000 -0 3.0159289 - 193000 38.226138 1000 -0 3.0316369 - 194000 38.534735 1000 -0 3.0473449 - 195000 38.844711 1000 -0 3.0630528 - 196000 39.159518 1000 -0 3.0787608 - 197000 39.474235 1000 -0 3.0944688 - 198000 39.786609 1000 -0 3.1101767 - 199000 40.10213 1000 -0 3.1258847 - 200000 40.421226 1000 -0 3.1415927 -Loop time of 40.4213 on 1 procs for 200000 steps with 1000 atoms - -Performance: 20199.903 tau/day, 4947.886 timesteps/s, 4.948 Matom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.6681 | 3.6681 | 3.6681 | 0.0 | 9.07 -Neigh | 0.050194 | 0.050194 | 0.050194 | 0.0 | 0.12 -Comm | 0.53308 | 0.53308 | 0.53308 | 0.0 | 1.32 -Output | 0.0071363 | 0.0071363 | 0.0071363 | 0.0 | 0.02 -Modify | 35.563 | 35.563 | 35.563 | 0.0 | 87.98 -Other | | 0.5999 | | | 1.48 - -Nlocal: 1000 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 197 ave 197 max 197 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3812 ave 3812 max 3812 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3812 -Ave neighs/atom = 3.812 -Neighbor list builds = 205 -Dangerous builds = 0 -unfix ins -run 200000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes - Step CPU Atoms KinEng v_theta - 200000 0 1000 1.0188213 3.1415927 - 201000 0.31745969 1000 1.0237918 3.1573006 - 202000 0.6315036 1000 1.0177231 3.1730086 - 203000 0.9480314 1000 1.0127096 3.1887165 - 204000 1.2572431 1000 1.0084386 3.2044245 - 205000 1.5683429 1000 0.9957528 3.2201325 - 206000 1.8801922 1000 1.0003921 3.2358404 - 207000 2.1905883 1000 0.99358387 3.2515484 - 208000 2.4948426 1000 0.99103748 3.2672564 - 209000 2.8195665 1000 0.98488628 3.2829643 - 210000 3.1420952 1000 0.98305824 3.2986723 - 211000 3.4618849 1000 0.97185818 3.3143802 - 212000 3.7910078 1000 0.96191966 3.3300882 - 213000 4.1184009 1000 0.95953159 3.3457962 - 214000 4.4491355 1000 0.95307268 3.3615041 - 215000 4.7782398 1000 0.95612155 3.3772121 - 216000 5.1088177 1000 0.96582166 3.3929201 - 217000 5.4376503 1000 0.96124408 3.408628 - 218000 5.7707229 1000 0.95705813 3.424336 - 219000 6.1055922 1000 0.9660222 3.440044 - 220000 6.4418056 1000 0.97539486 3.4557519 - 221000 6.7755181 1000 0.97919396 3.4714599 - 222000 7.104521 1000 0.97448171 3.4871678 - 223000 7.4368025 1000 0.95742917 3.5028758 - 224000 7.7623405 1000 0.94218245 3.5185838 - 225000 8.0932682 1000 0.93056484 3.5342917 - 226000 8.4217598 1000 0.92009109 3.5499997 - 227000 8.747426 1000 0.90684871 3.5657077 - 228000 9.0818038 1000 0.91719046 3.5814156 - 229000 9.4125504 1000 0.92681746 3.5971236 - 230000 9.7439963 1000 0.9195493 3.6128316 - 231000 10.075499 1000 0.93275667 3.6285395 - 232000 10.404017 1000 0.9494565 3.6442475 - 233000 10.774786 1000 0.95036607 3.6599554 - 234000 11.158713 1000 0.9596283 3.6756634 - 235000 11.566878 1000 0.98314341 3.6913714 - 236000 11.977294 1000 0.98115865 3.7070793 - 237000 12.347191 1000 0.9723466 3.7227873 - 238000 12.686388 1000 0.95267817 3.7384953 - 239000 13.031631 1000 0.92661956 3.7542032 - 240000 13.451121 1000 0.92237207 3.7699112 - 241000 13.855031 1000 0.91301732 3.7856191 - 242000 14.272001 1000 0.90488754 3.8013271 - 243000 14.632631 1000 0.90430417 3.8170351 - 244000 14.97608 1000 0.90179051 3.832743 - 245000 15.419173 1000 0.89658897 3.848451 - 246000 15.903699 1000 0.89583335 3.864159 - 247000 16.312374 1000 0.89409138 3.8798669 - 248000 16.660472 1000 0.89948364 3.8955749 - 249000 17.063147 1000 0.90196936 3.9112829 - 250000 17.423622 1000 0.89616943 3.9269908 - 251000 17.76439 1000 0.87816303 3.9426988 - 252000 18.103828 1000 0.86705341 3.9584067 - 253000 18.454644 1000 0.84494344 3.9741147 - 254000 18.876297 1000 0.81541663 3.9898227 - 255000 19.264851 1000 0.80071805 4.0055306 - 256000 19.669757 1000 0.80290754 4.0212386 - 257000 20.066097 1000 0.80000385 4.0369466 - 258000 20.481516 1000 0.80379277 4.0526545 - 259000 20.851537 1000 0.81091684 4.0683625 - 260000 21.246226 1000 0.80124855 4.0840704 - 261000 21.586832 1000 0.79581606 4.0997784 - 262000 21.968726 1000 0.78415946 4.1154864 - 263000 22.388474 1000 0.78837276 4.1311943 - 264000 22.76238 1000 0.78962435 4.1469023 - 265000 23.13787 1000 0.79388706 4.1626103 - 266000 23.470742 1000 0.80484385 4.1783182 - 267000 23.801402 1000 0.79505699 4.1940262 - 268000 24.14266 1000 0.78663829 4.2097342 - 269000 24.545281 1000 0.77557297 4.2254421 - 270000 24.886776 1000 0.76992342 4.2411501 - 271000 25.218744 1000 0.75955867 4.256858 - 272000 25.549898 1000 0.76207709 4.272566 - 273000 25.882738 1000 0.76891185 4.288274 - 274000 26.212384 1000 0.77380617 4.3039819 - 275000 26.540612 1000 0.77349795 4.3196899 - 276000 26.869636 1000 0.77559636 4.3353979 - 277000 27.200449 1000 0.76806972 4.3511058 - 278000 27.548549 1000 0.76223861 4.3668138 - 279000 27.883681 1000 0.76306533 4.3825218 - 280000 28.221552 1000 0.76369569 4.3982297 - 281000 28.558479 1000 0.75945303 4.4139377 - 282000 28.892758 1000 0.75872312 4.4296456 - 283000 29.224927 1000 0.75354345 4.4453536 - 284000 29.565477 1000 0.74433058 4.4610616 - 285000 29.914679 1000 0.7349005 4.4767695 - 286000 30.265305 1000 0.73182808 4.4924775 - 287000 30.607982 1000 0.73334122 4.5081855 - 288000 30.94168 1000 0.73308623 4.5238934 - 289000 31.276062 1000 0.73620818 4.5396014 - 290000 31.614934 1000 0.73906492 4.5553093 - 291000 31.959782 1000 0.73921306 4.5710173 - 292000 32.296279 1000 0.73919766 4.5867253 - 293000 32.615262 1000 0.75148875 4.6024332 - 294000 32.93925 1000 0.76390126 4.6181412 - 295000 33.266316 1000 0.76421084 4.6338492 - 296000 33.591115 1000 0.78124272 4.6495571 - 297000 33.924279 1000 0.78526224 4.6652651 - 298000 34.256265 1000 0.78279226 4.6809731 - 299000 34.584382 1000 0.78390001 4.696681 - 300000 34.910629 1000 0.78017239 4.712389 - 301000 35.233205 1000 0.77432653 4.7280969 - 302000 35.55956 1000 0.7627792 4.7438049 - 303000 35.885484 1000 0.75222273 4.7595129 - 304000 36.205453 1000 0.73765921 4.7752208 - 305000 36.525101 1000 0.72338298 4.7909288 - 306000 36.845236 1000 0.71944975 4.8066368 - 307000 37.168044 1000 0.71547274 4.8223447 - 308000 37.491196 1000 0.71267737 4.8380527 - 309000 37.827079 1000 0.70506173 4.8537606 - 310000 38.168049 1000 0.70685173 4.8694686 - 311000 38.504282 1000 0.70327488 4.8851766 - 312000 38.846152 1000 0.69732519 4.9008845 - 313000 39.191958 1000 0.70137823 4.9165925 - 314000 39.532177 1000 0.70613806 4.9323005 - 315000 39.876728 1000 0.70981591 4.9480084 - 316000 40.225244 1000 0.72246602 4.9637164 - 317000 40.573681 1000 0.71946499 4.9794244 - 318000 40.918134 1000 0.73275857 4.9951323 - 319000 41.261914 1000 0.74357547 5.0108403 - 320000 41.607984 1000 0.74138038 5.0265482 - 321000 41.957822 1000 0.73285846 5.0422562 - 322000 42.30176 1000 0.72990718 5.0579642 - 323000 42.644077 1000 0.72024459 5.0736721 - 324000 42.985509 1000 0.71052943 5.0893801 - 325000 43.323921 1000 0.69560261 5.1050881 - 326000 43.664945 1000 0.69939398 5.120796 - 327000 44.004741 1000 0.71331291 5.136504 - 328000 44.347204 1000 0.72181082 5.152212 - 329000 44.689866 1000 0.72534262 5.1679199 - 330000 45.055673 1000 0.73874292 5.1836279 - 331000 45.400501 1000 0.74135464 5.1993358 - 332000 45.743289 1000 0.73578005 5.2150438 - 333000 46.087061 1000 0.72662516 5.2307518 - 334000 46.427231 1000 0.72030125 5.2464597 - 335000 46.767813 1000 0.72801784 5.2621677 - 336000 47.108619 1000 0.73020974 5.2778757 - 337000 47.44666 1000 0.7344527 5.2935836 - 338000 47.784653 1000 0.73826638 5.3092916 - 339000 48.124114 1000 0.74079395 5.3249995 - 340000 48.463953 1000 0.74030413 5.3407075 - 341000 48.804616 1000 0.74815855 5.3564155 - 342000 49.143226 1000 0.75762011 5.3721234 - 343000 49.482788 1000 0.76311094 5.3878314 - 344000 49.822597 1000 0.76394459 5.4035394 - 345000 50.162186 1000 0.75550163 5.4192473 - 346000 50.496689 1000 0.7594991 5.4349553 - 347000 50.831695 1000 0.76650932 5.4506633 - 348000 51.167201 1000 0.76750437 5.4663712 - 349000 51.501847 1000 0.77084248 5.4820792 - 350000 51.841805 1000 0.76487701 5.4977871 - 351000 52.179907 1000 0.76870148 5.5134951 - 352000 52.517605 1000 0.77597853 5.5292031 - 353000 52.850047 1000 0.77929348 5.544911 - 354000 53.182408 1000 0.7744937 5.560619 - 355000 53.512931 1000 0.76114616 5.576327 - 356000 53.845782 1000 0.75392687 5.5920349 - 357000 54.178336 1000 0.74858889 5.6077429 - 358000 54.514517 1000 0.75630978 5.6234508 - 359000 54.850783 1000 0.75781107 5.6391588 - 360000 55.183323 1000 0.75613713 5.6548668 - 361000 55.518704 1000 0.75250391 5.6705747 - 362000 55.851425 1000 0.75790051 5.6862827 - 363000 56.212376 1000 0.75283475 5.7019907 - 364000 56.542027 1000 0.7431151 5.7176986 - 365000 56.874325 1000 0.73274509 5.7334066 - 366000 57.208926 1000 0.72261631 5.7491146 - 367000 57.596495 1000 0.71279773 5.7648225 - 368000 58.007863 1000 0.70452113 5.7805305 - 369000 58.346944 1000 0.69777381 5.7962384 - 370000 58.686215 1000 0.69698007 5.8119464 - 371000 59.030366 1000 0.69322062 5.8276544 - 372000 59.368607 1000 0.67728454 5.8433623 - 373000 59.704376 1000 0.67335006 5.8590703 - 374000 60.044772 1000 0.66920493 5.8747783 - 375000 60.382875 1000 0.65614401 5.8904862 - 376000 60.72002 1000 0.65874131 5.9061942 - 377000 61.058554 1000 0.67072465 5.9219022 - 378000 61.400078 1000 0.68118419 5.9376101 - 379000 61.748931 1000 0.68481865 5.9533181 - 380000 62.098203 1000 0.68840839 5.969026 - 381000 62.444961 1000 0.69447162 5.984734 - 382000 62.797286 1000 0.69881397 6.000442 - 383000 63.154921 1000 0.69610171 6.0161499 - 384000 63.508448 1000 0.70059329 6.0318579 - 385000 63.857115 1000 0.71085103 6.0475659 - 386000 64.207915 1000 0.71532684 6.0632738 - 387000 64.561127 1000 0.72968624 6.0789818 - 388000 64.939826 1000 0.74729894 6.0946897 - 389000 65.284635 1000 0.76268063 6.1103977 - 390000 65.631752 1000 0.77170089 6.1261057 - 391000 65.981566 1000 0.77212462 6.1418136 - 392000 66.328406 1000 0.773784 6.1575216 - 393000 66.655905 1000 0.7731096 6.1732296 - 394000 66.993751 1000 0.77245259 6.1889375 - 395000 67.322842 1000 0.76912533 6.2046455 - 396000 67.647532 1000 0.76397972 6.2203535 - 397000 67.977448 1000 0.75736166 6.2360614 - 398000 68.310064 1000 0.75287599 6.2517694 - 399000 68.635966 1000 0.75354368 6.2674773 - 400000 68.963492 1000 0.75582397 6.2831853 -Loop time of 68.9635 on 1 procs for 200000 steps with 1000 atoms - -Performance: 11839.683 tau/day, 2900.084 timesteps/s, 2.900 Matom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 11.238 | 11.238 | 11.238 | 0.0 | 16.30 -Neigh | 0.077817 | 0.077817 | 0.077817 | 0.0 | 0.11 -Comm | 1.5441 | 1.5441 | 1.5441 | 0.0 | 2.24 -Output | 0.0082341 | 0.0082341 | 0.0082341 | 0.0 | 0.01 -Modify | 55.304 | 55.304 | 55.304 | 0.0 | 80.19 -Other | | 0.7909 | | | 1.15 - -Nlocal: 1000 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 278 ave 278 max 278 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 5072 ave 5072 max 5072 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 5072 -Ave neighs/atom = 5.072 -Neighbor list builds = 166 -Dangerous builds = 0 -Total wall time: 0:01:49 diff --git a/examples/granregion/log.16Mar23.granregion.mixer.g++.4 b/examples/granregion/log.16Mar23.granregion.mixer.g++.4 deleted file mode 100644 index b601f3f13a..0000000000 --- a/examples/granregion/log.16Mar23.granregion.mixer.g++.4 +++ /dev/null @@ -1,634 +0,0 @@ -LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -variable name string mixer - -thermo_modify flush yes -variable seed equal 14314 - -############################################### -# Particle parameters -################################################ - -variable rlo equal 0.3 -variable rhi equal 0.6 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.3 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.6 -variable skin equal ${rhi} -variable skin equal 0.6 - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable kn equal 10^5 -variable kt equal 0.2*${kn} -variable kt equal 0.2*100000 - -variable gravity equal 1.0 -variable density equal 1.0 - -variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 -variable a equal (-2.0*log(${coeffRes})/PI)^2 -variable a equal (-2.0*log(0.1)/PI)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 806.699778405191*0.5 - -variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) - -variable dt equal ${tcol}*0.02 -variable dt equal 0.00236257621510454*0.02 -timestep ${dt} -timestep 4.72515243020908e-05 - -############################################### - -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton on -atom_style sphere - -boundary p p f - -region boxreg block 0 20 0 20 0 20 -create_box 1 boxreg -Created orthogonal box = (0 0 0) to (20 20 20) - 1 by 2 by 2 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 -pair_coeff * * - -neighbor ${skin} multi -neighbor 0.6 multi -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Balancing ... -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 = 0 - ghost atom cutoff = 0 - binsize = 20, bins = 1 1 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hertz/history, perpetual - attributes: half, newton on, size, history - pair build: half/size/multi/newton - stencil: half/multi/3d - bin: multi -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -region insreg cylinder z 10 10 8 10 18 side in units box -region cylreg cylinder z 10 10 10 0 20 side in units box - -variable theta equal (step/400000)*2*PI - -region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box -region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box - -region mixer intersect 3 cylreg b1 b2 side in - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - -fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer - -fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 -Particle insertion: 444 every 84653 steps, 1000 by step 169307 - -#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke v_theta -WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895) -thermo_modify flush yes lost warn - -run 200000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 - -@Article{Intveld08, - author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, - title = {Accurate and Efficient Methods for Modeling Colloidal - Mixtures in an Explicit Solvent using Molecular Dynamics}, - journal = {Comput.\ Phys.\ Commut.}, - year = 2008, - volume = 179, - pages = {320--329} -} - -@article{Shire2020, - author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, - title = {{DEM} Simulations of Polydisperse Media: Efficient Contact - Detection Applied to Investigate the Quasi-Static Limit}, - journal = {Computational Particle Mechanics}, - year = {2020} -} - -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 -Per MPI rank memory allocation (min/avg/max) = 5.816 | 5.816 | 5.816 Mbytes - Step CPU Atoms KinEng v_theta - 0 0 0 -0 0 - 1000 0.069039547 444 -0 0.015707963 - 2000 0.12867095 444 -0 0.031415927 - 3000 0.18791426 444 -0 0.04712389 - 4000 0.24614388 444 -0 0.062831853 - 5000 0.30404486 444 -0 0.078539816 - 6000 0.36105446 444 -0 0.09424778 - 7000 0.41713358 444 -0 0.10995574 - 8000 0.47282802 444 -0 0.12566371 - 9000 0.52742586 444 -0 0.14137167 - 10000 0.58233488 444 -0 0.15707963 - 11000 0.62155506 444 -0 0.1727876 - 12000 0.6605457 444 -0 0.18849556 - 13000 0.69971591 444 -0 0.20420352 - 14000 0.73821845 444 -0 0.21991149 - 15000 0.77860211 444 -0 0.23561945 - 16000 0.8188072 444 -0 0.25132741 - 17000 0.85992964 444 -0 0.26703538 - 18000 0.9008443 444 -0 0.28274334 - 19000 0.94216466 444 -0 0.2984513 - 20000 0.98508697 444 -0 0.31415927 - 21000 1.0241468 444 -0 0.32986723 - 22000 1.0606191 444 -0 0.34557519 - 23000 1.0972735 444 -0 0.36128316 - 24000 1.134726 444 -0 0.37699112 - 25000 1.1723693 444 -0 0.39269908 - 26000 1.211349 444 -0 0.40840704 - 27000 1.250291 444 -0 0.42411501 - 28000 1.2906408 444 -0 0.43982297 - 29000 1.3307315 444 -0 0.45553093 - 30000 1.3704867 444 -0 0.4712389 - 31000 1.4064392 444 -0 0.48694686 - 32000 1.4426955 444 -0 0.50265482 - 33000 1.4789666 444 -0 0.51836279 - 34000 1.5163037 444 -0 0.53407075 - 35000 1.5534135 444 -0 0.54977871 - 36000 1.5907054 444 -0 0.56548668 - 37000 1.6296055 444 -0 0.58119464 - 38000 1.6690167 444 -0 0.5969026 - 39000 1.7082024 444 -0 0.61261057 - 40000 1.7476796 444 -0 0.62831853 - 41000 1.7847465 444 -0 0.64402649 - 42000 1.8216975 444 -0 0.65973446 - 43000 1.8594424 444 -0 0.67544242 - 44000 1.8975401 444 -0 0.69115038 - 45000 1.9361216 444 -0 0.70685835 - 46000 1.9764821 444 -0 0.72256631 - 47000 2.0221252 444 -0 0.73827427 - 48000 2.0635337 444 -0 0.75398224 - 49000 2.104472 444 -0 0.7696902 - 50000 2.1447842 444 -0 0.78539816 - 51000 2.1808558 444 -0 0.80110613 - 52000 2.2180542 444 -0 0.81681409 - 53000 2.2547243 444 -0 0.83252205 - 54000 2.2934546 444 -0 0.84823002 - 55000 2.3321909 444 -0 0.86393798 - 56000 2.3732179 444 -0 0.87964594 - 57000 2.4141133 444 -0 0.89535391 - 58000 2.455667 444 -0 0.91106187 - 59000 2.4983196 444 -0 0.92676983 - 60000 2.5415086 444 -0 0.9424778 - 61000 2.581342 444 -0 0.95818576 - 62000 2.6215029 444 -0 0.97389372 - 63000 2.6633884 444 -0 0.98960169 - 64000 2.7048848 444 -0 1.0053096 - 65000 2.7497607 444 -0 1.0210176 - 66000 2.7952373 444 -0 1.0367256 - 67000 2.8399748 444 -0 1.0524335 - 68000 2.8851806 444 -0 1.0681415 - 69000 2.9303317 444 -0 1.0838495 - 70000 2.9815632 444 -0 1.0995574 - 71000 3.0257986 444 -0 1.1152654 - 72000 3.068788 444 -0 1.1309734 - 73000 3.1130125 444 -0 1.1466813 - 74000 3.1558178 444 -0 1.1623893 - 75000 3.1993327 444 -0 1.1780972 - 76000 3.2444469 444 -0 1.1938052 - 77000 3.2901781 444 -0 1.2095132 - 78000 3.3356302 444 -0 1.2252211 - 79000 3.3814834 444 -0 1.2409291 - 80000 3.4290631 444 -0 1.2566371 - 81000 3.4715671 444 -0 1.272345 - 82000 3.5136342 444 -0 1.288053 - 83000 3.5566281 444 -0 1.303761 - 84000 3.6001405 444 -0 1.3194689 - 85000 3.6709788 888 -0 1.3351769 - 86000 3.7652387 888 -0 1.3508848 - 87000 3.8618109 888 -0 1.3665928 - 88000 3.9546406 888 -0 1.3823008 - 89000 4.0475587 888 -0 1.3980087 - 90000 4.1424919 888 -0 1.4137167 - 91000 4.2114594 888 -0 1.4294247 - 92000 4.2842588 888 -0 1.4451326 - 93000 4.3524161 888 -0 1.4608406 - 94000 4.4204131 888 -0 1.4765485 - 95000 4.4886628 888 -0 1.4922565 - 96000 4.5588224 888 -0 1.5079645 - 97000 4.6304943 888 -0 1.5236724 - 98000 4.7018695 888 -0 1.5393804 - 99000 4.774147 888 -0 1.5550884 - 100000 4.847776 888 -0 1.5707963 - 101000 4.9173562 888 -0 1.5865043 - 102000 4.9886499 888 -0 1.6022123 - 103000 5.0618801 888 -0 1.6179202 - 104000 5.1331411 888 -0 1.6336282 - 105000 5.205209 888 -0 1.6493361 - 106000 5.2795148 888 -0 1.6650441 - 107000 5.3523346 888 -0 1.6807521 - 108000 5.4263886 888 -0 1.69646 - 109000 5.5029416 888 -0 1.712168 - 110000 5.5807033 888 -0 1.727876 - 111000 5.6574852 888 -0 1.7435839 - 112000 5.7320356 888 -0 1.7592919 - 113000 5.8097178 888 -0 1.7749998 - 114000 5.8858974 888 -0 1.7907078 - 115000 5.9636528 888 -0 1.8064158 - 116000 6.0421783 888 -0 1.8221237 - 117000 6.12052 888 -0 1.8378317 - 118000 6.2016349 888 -0 1.8535397 - 119000 6.2834058 888 -0 1.8692476 - 120000 6.3644485 888 -0 1.8849556 - 121000 6.4398727 888 -0 1.9006636 - 122000 6.5152081 888 -0 1.9163715 - 123000 6.5916482 888 -0 1.9320795 - 124000 6.6694407 888 -0 1.9477874 - 125000 6.7474201 888 -0 1.9634954 - 126000 6.8270768 888 -0 1.9792034 - 127000 6.9060885 888 -0 1.9949113 - 128000 6.9847809 888 -0 2.0106193 - 129000 7.0660497 888 -0 2.0263273 - 130000 7.1468939 888 -0 2.0420352 - 131000 7.2275386 888 -0 2.0577432 - 132000 7.3103515 888 -0 2.0734512 - 133000 7.3904073 888 -0 2.0891591 - 134000 7.4711333 888 -0 2.1048671 - 135000 7.5529594 888 -0 2.120575 - 136000 7.6399017 888 -0 2.136283 - 137000 7.7263891 888 -0 2.151991 - 138000 7.815523 888 -0 2.1676989 - 139000 7.9041642 888 -0 2.1834069 - 140000 7.9950145 888 -0 2.1991149 - 141000 8.0776291 888 -0 2.2148228 - 142000 8.1584715 888 -0 2.2305308 - 143000 8.2409653 888 -0 2.2462387 - 144000 8.326064 888 -0 2.2619467 - 145000 8.4107211 888 -0 2.2776547 - 146000 8.4946153 888 -0 2.2933626 - 147000 8.5784663 888 -0 2.3090706 - 148000 8.6648861 888 -0 2.3247786 - 149000 8.7503472 888 -0 2.3404865 - 150000 8.8378801 888 -0 2.3561945 - 151000 8.9221381 888 -0 2.3719025 - 152000 9.0101516 888 -0 2.3876104 - 153000 9.0982387 888 -0 2.4033184 - 154000 9.1851912 888 -0 2.4190263 - 155000 9.2744741 888 -0 2.4347343 - 156000 9.3697509 888 -0 2.4504423 - 157000 9.4640354 888 -0 2.4661502 - 158000 9.5594845 888 -0 2.4818582 - 159000 9.6572972 888 -0 2.4975662 - 160000 9.7543656 888 -0 2.5132741 - 161000 9.8485073 888 -0 2.5289821 - 162000 9.9446493 888 -0 2.54469 - 163000 10.040013 888 -0 2.560398 - 164000 10.137116 888 -0 2.576106 - 165000 10.23506 888 -0 2.5918139 - 166000 10.335537 888 -0 2.6075219 - 167000 10.436607 888 -0 2.6232299 - 168000 10.537429 888 -0 2.6389378 - 169000 10.642458 888 -0 2.6546458 - 170000 10.74705 1000 -0 2.6703538 - 171000 10.857156 1000 -0 2.6860617 - 172000 10.965939 1000 -0 2.7017697 - 173000 11.076233 1000 -0 2.7174776 - 174000 11.184172 1000 -0 2.7331856 - 175000 11.293846 1000 -0 2.7488936 - 176000 11.402493 1000 -0 2.7646015 - 177000 11.513895 1000 -0 2.7803095 - 178000 11.625438 1000 -0 2.7960175 - 179000 11.738308 1000 -0 2.8117254 - 180000 11.854793 1000 -0 2.8274334 - 181000 11.968344 1000 -0 2.8431414 - 182000 12.082268 1000 -0 2.8588493 - 183000 12.196356 1000 -0 2.8745573 - 184000 12.313359 1000 -0 2.8902652 - 185000 12.429559 1000 -0 2.9059732 - 186000 12.545853 1000 -0 2.9216812 - 187000 12.661447 1000 -0 2.9373891 - 188000 12.777355 1000 -0 2.9530971 - 189000 12.894856 1000 -0 2.9688051 - 190000 13.0103 1000 -0 2.984513 - 191000 13.126221 1000 -0 3.000221 - 192000 13.241507 1000 -0 3.0159289 - 193000 13.356198 1000 -0 3.0316369 - 194000 13.468168 1000 -0 3.0473449 - 195000 13.582232 1000 -0 3.0630528 - 196000 13.700446 1000 -0 3.0787608 - 197000 13.816948 1000 -0 3.0944688 - 198000 13.934106 1000 -0 3.1101767 - 199000 14.053497 1000 -0 3.1258847 - 200000 14.171799 1000 -0 3.1415927 -Loop time of 14.1719 on 4 procs for 200000 steps with 1000 atoms - -Performance: 57614.644 tau/day, 14112.479 timesteps/s, 14.112 Matom-step/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.46468 | 0.82686 | 1.2428 | 39.9 | 5.83 -Neigh | 0.010644 | 0.013047 | 0.015567 | 2.0 | 0.09 -Comm | 2.2447 | 2.716 | 3.2525 | 28.2 | 19.16 -Output | 0.0040193 | 0.0057101 | 0.0084742 | 2.2 | 0.04 -Modify | 7.9913 | 8.6193 | 9.394 | 20.9 | 60.82 -Other | | 1.991 | | | 14.05 - -Nlocal: 250 ave 266 max 237 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Nghost: 294 ave 335 max 253 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 960.25 ave 1454 max 492 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3841 -Ave neighs/atom = 3.841 -Neighbor list builds = 201 -Dangerous builds = 0 -unfix ins -run 200000 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 11.87 | 11.89 | 11.9 Mbytes - Step CPU Atoms KinEng v_theta - 200000 0 1000 1.0060272 3.1415927 - 201000 0.11023112 1000 1.0117513 3.1573006 - 202000 0.22297119 1000 1.0121624 3.1730086 - 203000 0.33090251 1000 1.0099707 3.1887165 - 204000 0.43921623 1000 1.0099624 3.2044245 - 205000 0.54813391 1000 1.009398 3.2201325 - 206000 0.6597641 1000 0.99686298 3.2358404 - 207000 0.76806828 1000 0.96520673 3.2515484 - 208000 0.88217705 1000 0.96521294 3.2672564 - 209000 0.99810181 1000 0.96501099 3.2829643 - 210000 1.1113988 1000 0.96426624 3.2986723 - 211000 1.2252752 1000 0.9564358 3.3143802 - 212000 1.3381064 1000 0.95482019 3.3300882 - 213000 1.4513852 1000 0.9446233 3.3457962 - 214000 1.5630713 1000 0.92461651 3.3615041 - 215000 1.6785702 1000 0.92106646 3.3772121 - 216000 1.7937182 1000 0.92058667 3.3929201 - 217000 1.9092992 1000 0.91797493 3.408628 - 218000 2.0251567 1000 0.91351081 3.424336 - 219000 2.1419482 1000 0.91991749 3.440044 - 220000 2.258391 1000 0.92943198 3.4557519 - 221000 2.3747328 1000 0.93176684 3.4714599 - 222000 2.4930355 1000 0.92625008 3.4871678 - 223000 2.6111794 1000 0.9216243 3.5028758 - 224000 2.729971 1000 0.92332955 3.5185838 - 225000 2.8489286 1000 0.91963985 3.5342917 - 226000 2.97003 1000 0.91913679 3.5499997 - 227000 3.0874646 1000 0.92381436 3.5657077 - 228000 3.2089543 1000 0.93085242 3.5814156 - 229000 3.3281962 1000 0.92872221 3.5971236 - 230000 3.4476271 1000 0.92536664 3.6128316 - 231000 3.5681706 1000 0.92953138 3.6285395 - 232000 3.6911427 1000 0.93937257 3.6442475 - 233000 3.8115833 1000 0.95916002 3.6599554 - 234000 3.9301977 1000 0.96652709 3.6756634 - 235000 4.0481963 1000 0.96753364 3.6913714 - 236000 4.1684171 1000 0.96096249 3.7070793 - 237000 4.2874672 1000 0.97028893 3.7227873 - 238000 4.4072896 1000 0.95323014 3.7384953 - 239000 4.5292898 1000 0.94143454 3.7542032 - 240000 4.6529563 1000 0.9334569 3.7699112 - 241000 4.7701737 1000 0.93340822 3.7856191 - 242000 4.8891772 1000 0.93517762 3.8013271 - 243000 5.0078759 1000 0.92632745 3.8170351 - 244000 5.1260291 1000 0.91858996 3.832743 - 245000 5.2472736 1000 0.90006015 3.848451 - 246000 5.363907 1000 0.8850116 3.864159 - 247000 5.4838317 1000 0.87807775 3.8798669 - 248000 5.6039445 1000 0.85981326 3.8955749 - 249000 5.7262584 1000 0.85764597 3.9112829 - 250000 5.8488174 1000 0.86748856 3.9269908 - 251000 5.9665578 1000 0.85889952 3.9426988 - 252000 6.084021 1000 0.84476495 3.9584067 - 253000 6.203987 1000 0.84094974 3.9741147 - 254000 6.3221073 1000 0.82638568 3.9898227 - 255000 6.441682 1000 0.81449512 4.0055306 - 256000 6.5625653 1000 0.80130582 4.0212386 - 257000 6.6860772 1000 0.79100139 4.0369466 - 258000 6.8117355 1000 0.78531082 4.0526545 - 259000 6.9379959 1000 0.7678277 4.0683625 - 260000 7.0606907 1000 0.74798797 4.0840704 - 261000 7.1846943 1000 0.73902576 4.0997784 - 262000 7.3084818 1000 0.73326104 4.1154864 - 263000 7.4304296 1000 0.7370234 4.1311943 - 264000 7.5536012 1000 0.73817854 4.1469023 - 265000 7.6792395 1000 0.74675482 4.1626103 - 266000 7.8061753 1000 0.7480056 4.1783182 - 267000 7.9331093 1000 0.748671 4.1940262 - 268000 8.0593048 1000 0.74430146 4.2097342 - 269000 8.1888555 1000 0.73246199 4.2254421 - 270000 8.3184687 1000 0.71666285 4.2411501 - 271000 8.4489277 1000 0.69699332 4.256858 - 272000 8.5822473 1000 0.69724726 4.272566 - 273000 8.7148666 1000 0.69752702 4.288274 - 274000 8.8426159 1000 0.69393439 4.3039819 - 275000 8.9746848 1000 0.67961922 4.3196899 - 276000 9.1020134 1000 0.67808365 4.3353979 - 277000 9.232486 1000 0.66241302 4.3511058 - 278000 9.3607588 1000 0.65559661 4.3668138 - 279000 9.4879578 1000 0.64949975 4.3825218 - 280000 9.6142148 1000 0.65351945 4.3982297 - 281000 9.7437802 1000 0.66566267 4.4139377 - 282000 9.87097 1000 0.68284419 4.4296456 - 283000 9.9975944 1000 0.68906456 4.4453536 - 284000 10.124724 1000 0.69474503 4.4610616 - 285000 10.25369 1000 0.71686298 4.4767695 - 286000 10.38212 1000 0.70966561 4.4924775 - 287000 10.513274 1000 0.70173402 4.5081855 - 288000 10.641359 1000 0.69841037 4.5238934 - 289000 10.765608 1000 0.68947449 4.5396014 - 290000 10.893738 1000 0.68391661 4.5553093 - 291000 11.018982 1000 0.69112115 4.5710173 - 292000 11.146639 1000 0.70208247 4.5867253 - 293000 11.269392 1000 0.70044553 4.6024332 - 294000 11.39243 1000 0.69973655 4.6181412 - 295000 11.517741 1000 0.70719661 4.6338492 - 296000 11.643013 1000 0.69961909 4.6495571 - 297000 11.771064 1000 0.7038606 4.6652651 - 298000 11.899855 1000 0.70651383 4.6809731 - 299000 12.024499 1000 0.72028817 4.696681 - 300000 12.151124 1000 0.72141372 4.712389 - 301000 12.278902 1000 0.73011344 4.7280969 - 302000 12.402615 1000 0.74750506 4.7438049 - 303000 12.524021 1000 0.74362139 4.7595129 - 304000 12.645914 1000 0.73643471 4.7752208 - 305000 12.766721 1000 0.73250587 4.7909288 - 306000 12.945373 1000 0.72450933 4.8066368 - 307000 13.084062 1000 0.71650682 4.8223447 - 308000 13.210593 1000 0.71012044 4.8380527 - 309000 13.339536 1000 0.7045498 4.8537606 - 310000 13.477512 1000 0.69904261 4.8694686 - 311000 13.617832 1000 0.69370407 4.8851766 - 312000 13.802532 1000 0.70012261 4.9008845 - 313000 13.9682 1000 0.69796658 4.9165925 - 314000 14.139079 1000 0.70673901 4.9323005 - 315000 14.290205 1000 0.70285296 4.9480084 - 316000 14.414474 1000 0.69917788 4.9637164 - 317000 14.541743 1000 0.69153454 4.9794244 - 318000 14.672817 1000 0.69630312 4.9951323 - 319000 14.800594 1000 0.70732059 5.0108403 - 320000 14.982014 1000 0.71069744 5.0265482 - 321000 15.126459 1000 0.70982909 5.0422562 - 322000 15.264165 1000 0.70514067 5.0579642 - 323000 15.391036 1000 0.70591206 5.0736721 - 324000 15.518096 1000 0.70992653 5.0893801 - 325000 15.644416 1000 0.70605327 5.1050881 - 326000 15.772686 1000 0.70492617 5.120796 - 327000 15.899812 1000 0.69711977 5.136504 - 328000 16.050906 1000 0.68791974 5.152212 - 329000 16.197987 1000 0.68350425 5.1679199 - 330000 16.346901 1000 0.67886559 5.1836279 - 331000 16.511885 1000 0.6838106 5.1993358 - 332000 16.666556 1000 0.68570448 5.2150438 - 333000 16.820557 1000 0.68347768 5.2307518 - 334000 16.972048 1000 0.67352858 5.2464597 - 335000 17.171176 1000 0.67154375 5.2621677 - 336000 17.380218 1000 0.67050288 5.2778757 - 337000 17.561848 1000 0.66093797 5.2935836 - 338000 17.746525 1000 0.65261747 5.3092916 - 339000 17.926411 1000 0.65084314 5.3249995 - 340000 18.105197 1000 0.65003008 5.3407075 - 341000 18.235972 1000 0.65397536 5.3564155 - 342000 18.389741 1000 0.67129271 5.3721234 - 343000 18.604032 1000 0.68934086 5.3878314 - 344000 18.788879 1000 0.71225704 5.4035394 - 345000 18.935273 1000 0.72645711 5.4192473 - 346000 19.136926 1000 0.73153889 5.4349553 - 347000 19.310095 1000 0.74047453 5.4506633 - 348000 19.476545 1000 0.74508084 5.4663712 - 349000 19.599138 1000 0.74030176 5.4820792 - 350000 19.753114 1000 0.72037009 5.4977871 - 351000 19.893497 1000 0.71009934 5.5134951 - 352000 20.020982 1000 0.69475509 5.5292031 - 353000 20.149857 1000 0.68883962 5.544911 - 354000 20.278476 1000 0.68764856 5.560619 - 355000 20.407747 1000 0.6853423 5.576327 - 356000 20.53591 1000 0.69528948 5.5920349 - 357000 20.668654 1000 0.70787069 5.6077429 - 358000 20.802835 1000 0.70110924 5.6234508 - 359000 20.950394 1000 0.69356484 5.6391588 - 360000 21.076061 1000 0.69727901 5.6548668 - 361000 21.224785 1000 0.69878093 5.6705747 - 362000 21.416947 1000 0.70063124 5.6862827 - 363000 21.632619 1000 0.68842038 5.7019907 - 364000 21.836231 1000 0.68478573 5.7176986 - 365000 21.963636 1000 0.68232032 5.7334066 - 366000 22.092926 1000 0.66971225 5.7491146 - 367000 22.219251 1000 0.67006227 5.7648225 - 368000 22.344723 1000 0.6694355 5.7805305 - 369000 22.470654 1000 0.66622377 5.7962384 - 370000 22.59941 1000 0.66501888 5.8119464 - 371000 22.732869 1000 0.66108622 5.8276544 - 372000 22.859824 1000 0.65989005 5.8433623 - 373000 22.989282 1000 0.65277032 5.8590703 - 374000 23.116089 1000 0.64599939 5.8747783 - 375000 23.243733 1000 0.64279675 5.8904862 - 376000 23.371971 1000 0.64321129 5.9061942 - 377000 23.505382 1000 0.65596736 5.9219022 - 378000 23.638755 1000 0.68055295 5.9376101 - 379000 23.770714 1000 0.71147476 5.9533181 - 380000 23.906376 1000 0.7478441 5.969026 - 381000 24.040685 1000 0.76216879 5.984734 - 382000 24.173446 1000 0.78574658 6.000442 - 383000 24.30114 1000 0.80947952 6.0161499 - 384000 24.426872 1000 0.81514681 6.0318579 - 385000 24.555905 1000 0.81469775 6.0475659 - 386000 24.684891 1000 0.80579609 6.0632738 - 387000 24.811946 1000 0.79952446 6.0789818 - 388000 24.940028 1000 0.78668384 6.0946897 - 389000 25.061479 1000 0.78375511 6.1103977 - 390000 25.18315 1000 0.78124583 6.1261057 - 391000 25.303012 1000 0.77072038 6.1418136 - 392000 25.423275 1000 0.75748297 6.1575216 - 393000 25.542996 1000 0.74703682 6.1732296 - 394000 25.661826 1000 0.74135384 6.1889375 - 395000 25.782254 1000 0.73344196 6.2046455 - 396000 25.903156 1000 0.72305463 6.2203535 - 397000 26.026207 1000 0.71221263 6.2360614 - 398000 26.145498 1000 0.70602241 6.2517694 - 399000 26.266146 1000 0.69822375 6.2674773 - 400000 26.387762 1000 0.69567985 6.2831853 -Loop time of 26.3878 on 4 procs for 200000 steps with 1000 atoms - -Performance: 30942.580 tau/day, 7579.263 timesteps/s, 7.579 Matom-step/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.6871 | 2.8172 | 3.925 | 64.8 | 10.68 -Neigh | 0.017325 | 0.021917 | 0.026669 | 3.1 | 0.08 -Comm | 4.7404 | 6.0917 | 7.4409 | 54.5 | 23.09 -Output | 0.0043138 | 0.0065642 | 0.0087622 | 1.9 | 0.02 -Modify | 13.258 | 14.716 | 16.132 | 35.6 | 55.77 -Other | | 2.735 | | | 10.36 - -Nlocal: 250 ave 257 max 241 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Nghost: 387.5 ave 477 max 299 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 1233.5 ave 1523 max 917 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 4934 -Ave neighs/atom = 4.934 -Neighbor list builds = 168 -Dangerous builds = 0 -Total wall time: 0:00:40 diff --git a/examples/granregion/log.27Jun24.granregion.box.g++.1 b/examples/granregion/log.27Jun24.granregion.box.g++.1 new file mode 100644 index 0000000000..63782bb19f --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.box.g++.1 @@ -0,0 +1,482 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pouring spheres into container box + +units lj +atom_style sphere +boundary f f f +dimension 3 +comm_modify vel yes + +region box block -10 10 -10 10 -10 10 units box +create_box 2 box +Created orthogonal box = (-10 -10 -10) to (10 10 10) + 1 by 1 by 1 MPI processor grid + +pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 +pair_coeff * * gran/hooke + +region container block -6 6 -6 6 -6 6 units box +fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 2 all nve/sphere +fix 3 all gravity 1.0 vector 0 0 -1 + +region slab block -2 2 -2 2 -2 2 units box +fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore + +timestep 0.005 + +compute 1 all temp +compute_modify 1 dynamic/dof yes + +compute 2 all temp/sphere +compute_modify 2 dynamic/dof yes + +thermo 100 +thermo_style custom step atoms temp c_1 c_2 press +thermo_modify lost ignore +compute_modify thermo_temp dynamic/dof yes + +#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 48 every 566 steps, 100 by step 1133 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 31 31 31 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hooke, perpetual + attributes: half, newton on, size + pair build: half/size/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.5861 | 0.5861 | 0.5861 Mbytes + Step Atoms Temp c_1 c_2 Press + 0 0 0 0 0 0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 100 30 0.803783 0.803783 0.39507978 0.0029137134 + 200 30 1.1967995 1.1967995 0.5882574 0.0043383984 + 300 30 1.2814686 1.2814686 0.62987441 0.0046453238 + 400 30 0.82331082 0.82331082 0.41173176 0.0029845017 + 500 30 0.7708462 0.7708462 0.38777784 0.0043831147 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 600 64 0.51564897 0.51564897 0.26631577 0.0040059368 + 700 64 0.57239348 0.57239348 0.29566901 0.0045075987 + 800 64 0.61837087 0.61837087 0.32195387 0.0048123564 + 900 64 0.53061888 0.53061888 0.28564763 0.0055906552 + 1000 64 0.496299 0.496299 0.26801572 0.0061169128 + 1100 64 0.46068308 0.46068308 0.24699057 0.0055717699 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 1200 99 0.39206225 0.39206225 0.21356546 0.0066294211 + 1300 99 0.38624966 0.38624966 0.21345854 0.0049051051 + 1400 99 0.35615284 0.35615284 0.19785725 0.0046170772 + 1500 99 0.31486693 0.31486693 0.17429055 0.0064903432 + 1600 99 0.26369001 0.26369001 0.15095266 0.0045226847 + 1700 100 0.1925923 0.1925923 0.11308104 0.007362313 + 1800 100 0.13724978 0.13724978 0.083276845 0.0058136373 + 1900 100 0.077212636 0.077212636 0.053159386 0.0016509598 + 2000 100 0.065294031 0.065294031 0.04372752 0.0020346467 + 2100 100 0.057431398 0.057431398 0.037977068 0.0012681098 + 2200 100 0.059093045 0.059093045 0.037435193 0.00096610799 + 2300 100 0.03422338 0.03422338 0.025491304 0.00069886052 + 2400 100 0.020558284 0.020558284 0.016163009 0.0017260663 + 2500 100 0.015339709 0.015339709 0.012329236 0.00041308031 + 2600 100 0.012891354 0.012891354 0.009766054 0.00030356722 + 2700 100 0.0092634449 0.0092634449 0.0073580108 0.00077723051 + 2800 100 0.0073925841 0.0073925841 0.0059932218 0.00016466767 + 2900 100 0.0081228267 0.0081228267 0.006281761 0.00013828388 + 3000 100 0.0041833223 0.0041833223 0.0035147096 0.00013160599 + 3100 100 0.0035930775 0.0035930775 0.0030039922 0.00060639771 + 3200 100 0.0030824465 0.0030824465 0.0026541293 0.00047391014 + 3300 100 0.0035087522 0.0035087522 0.0027664508 0.00014080317 + 3400 100 0.0018537868 0.0018537868 0.0017099705 6.3326674e-05 + 3500 100 0.0015371228 0.0015371228 0.0014155433 0.00021612522 + 3600 100 0.001708556 0.001708556 0.0014369892 8.1034202e-05 + 3700 100 0.00095948652 0.00095948652 0.0009788528 3.4694023e-05 + 3800 100 0.00091875668 0.00091875668 0.00086805146 3.9373686e-05 + 3900 100 0.001557068 0.001557068 0.001159526 2.5178607e-05 + 4000 100 0.00062012451 0.00062012451 0.00066806922 5.6680551e-06 + 4100 100 0.00060940771 0.00060940771 0.00065614741 1.0137901e-05 + 4200 100 0.00059538437 0.00059538437 0.00064501521 7.3679744e-06 + 4300 100 0.00052946048 0.00052946048 0.00059353641 5.9225081e-06 + 4400 100 0.00051202281 0.00051202281 0.00057524772 3.6198435e-05 + 4500 100 0.00049986632 0.00049986632 0.00055754521 2.2275519e-05 + 4600 100 0.00048187334 0.00048187334 0.00053988815 2.2015243e-05 + 4700 100 0.00045261491 0.00045261491 0.00050298355 8.9681339e-05 + 4800 100 0.00034965427 0.00034965427 0.0004278781 1.0983535e-05 + 4900 100 0.00033555621 0.00033555621 0.00041435167 2.9266598e-05 + 5000 100 0.00031387148 0.00031387148 0.00039605781 2.5628425e-05 +Loop time of 0.0497806 on 1 procs for 5000 steps with 100 atoms + +Performance: 43390431.056 tau/day, 100440.813 timesteps/s, 10.044 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0052991 | 0.0052991 | 0.0052991 | 0.0 | 10.64 +Neigh | 0.008529 | 0.008529 | 0.008529 | 0.0 | 17.13 +Comm | 0.00050137 | 0.00050137 | 0.00050137 | 0.0 | 1.01 +Output | 0.00028923 | 0.00028923 | 0.00028923 | 0.0 | 0.58 +Modify | 0.033612 | 0.033612 | 0.033612 | 0.0 | 67.52 +Other | | 0.00155 | | | 3.11 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 164 ave 164 max 164 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 164 +Ave neighs/atom = 1.64 +Neighbor list builds = 281 +Dangerous builds = 0 + +region container delete +variable theta equal (step-5000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Region properties for region container changed between runs, resetting its motion (../fix_wall_gran_region.cpp:96) +Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes + Step Atoms Temp c_1 c_2 Press + 5000 100 0.00031387148 0.00031387148 0.00039605781 2.6174978e-05 + 5100 100 0.54537023 0.54537023 0.30042175 0.0087427352 + 5200 100 0.57210852 0.57210852 0.3192468 0.0098134067 + 5300 100 0.7168108 0.7168108 0.38577893 0.011004584 + 5400 100 0.78895524 0.78895524 0.41889428 0.013555713 + 5500 100 0.87797874 0.87797874 0.45689223 0.01565356 + 5600 100 0.95424379 0.95424379 0.48830429 0.014707858 + 5700 100 1.0046012 1.0046012 0.51054927 0.01469179 + 5800 100 1.0371453 1.0371453 0.5262568 0.015576788 + 5900 100 1.0545743 1.0545743 0.5361173 0.01589889 + 6000 100 1.0932949 1.0932949 0.55402214 0.017484573 + 6100 100 1.1148364 1.1148364 0.56241126 0.01721788 + 6200 100 1.1315267 1.1315267 0.57050887 0.017961246 + 6300 100 1.1506124 1.1506124 0.58009471 0.017159062 + 6400 100 1.1663328 1.1663328 0.5876586 0.017935311 + 6500 100 1.1821086 1.1821086 0.59595161 0.018005315 + 6600 100 1.2039397 1.2039397 0.60567524 0.021604662 + 6700 100 1.2269912 1.2269912 0.61770225 0.018907995 + 6800 100 1.2447035 1.2447035 0.6257652 0.020537656 + 6900 100 1.2625323 1.2625323 0.63486698 0.020106131 + 7000 100 1.2617127 1.2617127 0.63318163 0.019670429 + 7100 100 1.260715 1.260715 0.63311254 0.01981063 + 7200 100 1.2790404 1.2790404 0.64079 0.02021891 + 7300 100 1.2760228 1.2760228 0.6395331 0.021749943 + 7400 100 1.2799657 1.2799657 0.64139079 0.020472918 + 7500 100 1.2846472 1.2846472 0.64343078 0.02061003 + 7600 100 1.2883963 1.2883963 0.64491863 0.020748893 + 7700 100 1.2926891 1.2926891 0.6468454 0.02059959 + 7800 100 1.3033563 1.3033563 0.65126208 0.021822102 + 7900 100 1.3025795 1.3025795 0.65069464 0.021213858 + 8000 100 1.3052548 1.3052548 0.65209881 0.021398728 + 8100 100 1.3069801 1.3069801 0.6530457 0.021245966 + 8200 100 1.3092011 1.3092011 0.65438349 0.02122166 + 8300 100 1.3101277 1.3101277 0.65518546 0.021329292 + 8400 100 1.3117013 1.3117013 0.65550345 0.021460379 + 8500 100 1.3144455 1.3144455 0.65685825 0.021604641 + 8600 100 1.3164134 1.3164134 0.65789495 0.021563159 + 8700 100 1.3186879 1.3186879 0.6591421 0.021754259 + 8800 100 1.3216911 1.3216911 0.66041154 0.022161545 + 8900 100 1.3207611 1.3207611 0.65988391 0.021812278 + 9000 100 1.3213163 1.3213163 0.66021107 0.021890934 + 9100 100 1.3224957 1.3224957 0.66088572 0.021825725 + 9200 100 1.3240758 1.3240758 0.66183609 0.021785081 + 9300 100 1.3254189 1.3254189 0.66280087 0.021665121 + 9400 100 1.3325923 1.3325923 0.66627599 0.021935299 + 9500 100 1.3403779 1.3403779 0.66969078 0.022258389 + 9600 100 1.3360821 1.3360821 0.66729084 0.022125375 + 9700 100 1.3364048 1.3364048 0.66733374 0.022084635 + 9800 100 1.3348391 1.3348391 0.66653654 0.021957941 + 9900 100 1.3340902 1.3340902 0.66619851 0.022132442 + 10000 100 1.3341233 1.3341233 0.66625291 0.02242346 +Loop time of 0.170031 on 1 procs for 5000 steps with 100 atoms + +Performance: 12703591.746 tau/day, 29406.462 timesteps/s, 2.941 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.02428 | 0.02428 | 0.02428 | 0.0 | 14.28 +Neigh | 0.02016 | 0.02016 | 0.02016 | 0.0 | 11.86 +Comm | 0.00063308 | 0.00063308 | 0.00063308 | 0.0 | 0.37 +Output | 0.00026926 | 0.00026926 | 0.00026926 | 0.0 | 0.16 +Modify | 0.12295 | 0.12295 | 0.12295 | 0.0 | 72.31 +Other | | 0.001744 | | | 1.03 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 186 ave 186 max 186 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 186 +Ave neighs/atom = 1.86 +Neighbor list builds = 626 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes + Step Atoms Temp c_1 c_2 Press + 10000 100 1.3341233 1.3341233 0.66625291 0.022389629 + 10100 100 0.29934208 0.29934208 0.17559716 0.0080511663 + 10200 100 0.15937333 0.15937333 0.10361049 0.0052770441 + 10300 100 0.083457844 0.083457844 0.067443759 0.0019700613 + 10400 100 0.065692832 0.065692832 0.055653291 0.0018339668 + 10500 100 0.052804438 0.052804438 0.045281034 0.0016027455 + 10600 100 0.04328663 0.04328663 0.037333736 0.0010520803 + 10700 100 0.034758594 0.034758594 0.030913039 0.00098209982 + 10800 100 0.031059386 0.031059386 0.027743119 0.00043771073 + 10900 100 0.025257043 0.025257043 0.023417455 0.00057319686 + 11000 100 0.020661736 0.020661736 0.019736355 0.00027957807 + 11100 100 0.017347891 0.017347891 0.017523904 0.00033806442 + 11200 100 0.013838843 0.013838843 0.013891648 0.0004814668 + 11300 100 0.010848849 0.010848849 0.011429994 0.00017218727 + 11400 100 0.0087243303 0.0087243303 0.0089442702 0.00075858277 + 11500 100 0.0073404505 0.0073404505 0.0074359014 0.00016419055 + 11600 100 0.005593778 0.005593778 0.0059169171 0.00067508582 + 11700 100 0.0051164194 0.0051164194 0.0053270943 8.4490639e-05 + 11800 100 0.00441161 0.00441161 0.0046984183 8.1750645e-05 + 11900 100 0.0040823871 0.0040823871 0.0044273607 0.00057274663 + 12000 100 0.0036457853 0.0036457853 0.0041171254 6.4466313e-05 + 12100 100 0.0034927566 0.0034927566 0.0039732335 0.00010435211 + 12200 100 0.0034030997 0.0034030997 0.0038913895 7.5846038e-05 + 12300 100 0.0032970662 0.0032970662 0.0036879396 8.4270392e-05 + 12400 100 0.0031107627 0.0031107627 0.0034222463 0.00010403492 + 12500 100 0.0029402407 0.0029402407 0.0033029532 3.6385479e-05 + 12600 100 0.0027926657 0.0027926657 0.0031897566 4.143403e-05 + 12700 100 0.0026584426 0.0026584426 0.0030863436 0.00017608636 + 12800 100 0.0020593472 0.0020593472 0.0024174548 2.5484422e-05 + 12900 100 0.0019445876 0.0019445876 0.0023331214 1.3291393e-05 + 13000 100 0.0019356798 0.0019356798 0.0023208275 3.7775631e-05 + 13100 100 0.001917674 0.001917674 0.0023067328 2.3731216e-05 + 13200 100 0.0018402122 0.0018402122 0.0022290175 2.3227838e-05 + 13300 100 0.0017947406 0.0017947406 0.0021839926 5.68555e-05 + 13400 100 0.0016930751 0.0016930751 0.0020981569 3.762312e-05 + 13500 100 0.0016591044 0.0016591044 0.0020636607 2.0531417e-05 + 13600 100 0.0015170608 0.0015170608 0.0019236349 2.87871e-05 + 13700 100 0.0014040099 0.0014040099 0.0017412115 3.7091497e-05 + 13800 100 0.0013892837 0.0013892837 0.0017134626 1.7192386e-05 + 13900 100 0.0013189709 0.0013189709 0.0016364794 0.00022920131 + 14000 100 0.0012610766 0.0012610766 0.0015926858 1.5605822e-05 + 14100 100 0.0010746324 0.0010746324 0.0014018754 1.8598362e-05 + 14200 100 0.0010259837 0.0010259837 0.0013546872 1.7918726e-05 + 14300 100 0.0008919653 0.0008919653 0.0011534101 0.00015490093 + 14400 100 0.00087001531 0.00087001531 0.0011016258 1.0766439e-05 + 14500 100 0.00083846397 0.00083846397 0.0010767041 1.0375992e-05 + 14600 100 0.0008155908 0.0008155908 0.00105642 1.2582086e-05 + 14700 100 0.00080868405 0.00080868405 0.00104978 7.027334e-05 + 14800 100 0.00073613153 0.00073613153 0.00098179118 3.236684e-05 + 14900 100 0.00071371931 0.00071371931 0.00095309072 8.6245124e-06 + 15000 100 0.00070031746 0.00070031746 0.0009423403 2.4693888e-05 +Loop time of 0.0531531 on 1 procs for 5000 steps with 100 atoms + +Performance: 40637346.357 tau/day, 94067.931 timesteps/s, 9.407 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0049693 | 0.0049693 | 0.0049693 | 0.0 | 9.35 +Neigh | 0.0033529 | 0.0033529 | 0.0033529 | 0.0 | 6.31 +Comm | 0.00045859 | 0.00045859 | 0.00045859 | 0.0 | 0.86 +Output | 0.00031163 | 0.00031163 | 0.00031163 | 0.0 | 0.59 +Modify | 0.042417 | 0.042417 | 0.042417 | 0.0 | 79.80 +Other | | 0.001644 | | | 3.09 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 157 ave 157 max 157 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 157 +Ave neighs/atom = 1.57 +Neighbor list builds = 101 +Dangerous builds = 0 + +region container delete +variable theta equal (step-15000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes + Step Atoms Temp c_1 c_2 Press + 15000 100 0.00070031746 0.00070031746 0.0009423403 2.4820402e-05 + 15100 100 1.0378931 1.0378931 0.67940294 0.014665698 + 15200 100 1.0517533 1.0517533 0.69115597 0.01309217 + 15300 100 1.1062671 1.1062671 0.73515555 0.015692859 + 15400 100 1.385963 1.385963 0.89710836 0.022187064 + 15500 100 1.5008849 1.5008849 0.94689573 0.030001316 + 15600 100 1.6919387 1.6919387 1.0471028 0.026806301 + 15700 100 1.8311512 1.8311512 1.1071134 0.024492529 + 15800 100 1.8517819 1.8517819 1.1216762 0.028629961 + 15900 100 1.8895616 1.8895616 1.1177621 0.028934483 + 16000 100 2.0691195 2.0691195 1.1848851 0.032794489 + 16100 100 2.2520282 2.2520282 1.26292 0.030167679 + 16200 100 2.2879859 2.2879859 1.2866695 0.02974115 + 16300 100 2.3679798 2.3679798 1.3150501 0.032771704 + 16400 100 2.3846251 2.3846251 1.3122933 0.029948284 + 16500 100 2.528765 2.528765 1.3886857 0.032511301 + 16600 100 2.5465734 2.5465734 1.4009546 0.033614459 + 16700 100 2.6883939 2.6883939 1.457327 0.039494183 + 16800 100 2.8655546 2.8655546 1.5468292 0.036099395 + 16900 100 2.8919695 2.8919695 1.5768619 0.037384016 + 17000 100 3.0433407 3.0433407 1.6445056 0.037344364 + 17100 100 3.2283804 3.2283804 1.7335616 0.041395151 + 17200 100 3.3098823 3.3098823 1.7794605 0.04616548 + 17300 100 3.3890828 3.3890828 1.8289994 0.050512368 + 17400 100 3.278912 3.278912 1.7770308 0.04270684 + 17500 100 3.3373113 3.3373113 1.7927421 0.056764855 + 17600 100 3.3264731 3.3264731 1.8066541 0.045863538 + 17700 100 3.0707481 3.0707481 1.6881602 0.047285321 + 17800 100 3.0911023 3.0911023 1.7142589 0.040005715 + 17900 100 3.1368 3.1368 1.7314207 0.043475979 + 18000 100 3.1705064 3.1705064 1.7503598 0.042272578 + 18100 100 3.2348301 3.2348301 1.7599183 0.042974559 + 18200 100 3.4676237 3.4676237 1.8675014 0.051937094 + 18300 100 3.460493 3.460493 1.8710624 0.04615202 + 18400 100 3.4132328 3.4132328 1.8379148 0.048316249 + 18500 100 3.6046 3.6046 1.936101 0.046093227 + 18600 100 3.6898847 3.6898847 1.985425 0.048623681 + 18700 100 3.8073645 3.8073645 2.0517694 0.051139644 + 18800 100 3.9453683 3.9453683 2.121645 0.053091211 + 18900 100 3.891796 3.891796 2.1038949 0.047975378 + 19000 100 3.9805517 3.9805517 2.143216 0.052740909 + 19100 100 3.8032187 3.8032187 2.0535533 0.060896481 + 19200 100 3.8956813 3.8956813 2.1023053 0.055995941 + 19300 100 3.8441465 3.8441465 2.0783298 0.055586425 + 19400 100 3.6983054 3.6983054 1.9993476 0.051487825 + 19500 100 3.9082901 3.9082901 2.110386 0.055361137 + 19600 100 3.8183806 3.8183806 2.0521248 0.054637936 + 19700 100 3.9479599 3.9479599 2.123487 0.05654763 + 19800 100 3.7900356 3.7900356 2.0309629 0.055030689 + 19900 100 3.8526352 3.8526352 2.079537 0.052237722 + 20000 100 3.7004965 3.7004965 2.0054313 0.052260073 +Loop time of 0.141466 on 1 procs for 5000 steps with 100 atoms + +Performance: 15268708.811 tau/day, 35344.233 timesteps/s, 3.534 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0092801 | 0.0092801 | 0.0092801 | 0.0 | 6.56 +Neigh | 0.030749 | 0.030749 | 0.030749 | 0.0 | 21.74 +Comm | 0.00076276 | 0.00076276 | 0.00076276 | 0.0 | 0.54 +Output | 0.00026657 | 0.00026657 | 0.00026657 | 0.0 | 0.19 +Modify | 0.098434 | 0.098434 | 0.098434 | 0.0 | 69.58 +Other | | 0.001973 | | | 1.39 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 144 ave 144 max 144 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 144 +Ave neighs/atom = 1.44 +Neighbor list builds = 906 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes + Step Atoms Temp c_1 c_2 Press + 20000 100 3.7004965 3.7004965 2.0054313 0.051978523 + 20100 100 1.0456682 1.0456682 0.65203589 0.01426764 + 20200 100 0.92132571 0.92132571 0.56692143 0.016160496 + 20300 100 0.9080139 0.9080139 0.54653258 0.011333456 + 20400 100 0.95504442 0.95504442 0.56626124 0.011989567 + 20500 100 0.85373295 0.85373295 0.5162143 0.011906206 + 20600 100 1.0224737 1.0224737 0.59801919 0.012676175 + 20700 100 0.98041767 0.98041767 0.57722359 0.015534239 + 20800 100 0.94580127 0.94580127 0.54452681 0.014648617 + 20900 100 0.92685337 0.92685337 0.52998999 0.012221026 + 21000 100 0.67355263 0.67355263 0.38349088 0.0096954349 + 21100 100 0.30344447 0.30344447 0.20123228 0.0065577613 + 21200 100 0.16818819 0.16818819 0.12097279 0.0042401405 + 21300 100 0.10742131 0.10742131 0.082910182 0.0032814832 + 21400 100 0.096764554 0.096764554 0.071534839 0.0029435039 + 21500 100 0.046970465 0.046970465 0.04129138 0.0017468115 + 21600 100 0.032766377 0.032766377 0.026265793 0.0016491276 + 21700 100 0.022152668 0.022152668 0.019394268 0.00050552315 + 21800 100 0.020778 0.020778 0.017776111 0.00098557239 + 21900 100 0.020778283 0.020778283 0.017641295 0.00074778783 + 22000 100 0.01698488 0.01698488 0.01429695 0.0005628648 + 22100 100 0.01418614 0.01418614 0.012102299 0.00051794337 + 22200 100 0.013346276 0.013346276 0.011394805 0.00032236098 + 22300 100 0.0079928433 0.0079928433 0.0077723623 0.00022112873 + 22400 100 0.0076254375 0.0076254375 0.0073027877 0.00031949798 + 22500 100 0.0069692597 0.0069692597 0.0069664447 0.00021312177 + 22600 100 0.006390305 0.006390305 0.0064208682 0.00041289648 + 22700 100 0.0056975941 0.0056975941 0.0057521988 0.00030399038 + 22800 100 0.0044357329 0.0044357329 0.0045549598 0.00017846882 + 22900 100 0.0036644546 0.0036644546 0.0038064043 0.00023078463 + 23000 100 0.002829538 0.002829538 0.0032135364 0.00022739562 + 23100 100 0.0027443908 0.0027443908 0.0030949164 0.00020554818 + 23200 100 0.0026840272 0.0026840272 0.00304758 0.00016936931 + 23300 100 0.0024070816 0.0024070816 0.0027285777 0.00016201789 + 23400 100 0.0021175586 0.0021175586 0.0023871632 0.00029731473 + 23500 100 0.0020591834 0.0020591834 0.0022740401 0.00015989214 + 23600 100 0.0020569788 0.0020569788 0.0022646534 0.00015753267 + 23700 100 0.0019823585 0.0019823585 0.0021969033 0.00015346211 + 23800 100 0.0021461846 0.0021461846 0.0022696006 0.00025075823 + 23900 100 0.001964677 0.001964677 0.0021583248 0.00014863082 + 24000 100 0.0019474488 0.0019474488 0.0021316684 0.00013004574 + 24100 100 0.0024970295 0.0024970295 0.0023832844 9.8929573e-05 + 24200 100 0.0017561148 0.0017561148 0.0019839926 7.1132622e-05 + 24300 100 0.0016986298 0.0016986298 0.001930582 7.1465912e-05 + 24400 100 0.001571577 0.001571577 0.0018168131 0.00015652173 + 24500 100 0.0015605078 0.0015605078 0.001789223 6.9843415e-05 + 24600 100 0.0018490208 0.0018490208 0.0019049916 5.2092258e-05 + 24700 100 0.0014134222 0.0014134222 0.0016814396 4.4173713e-05 + 24800 100 0.0013062268 0.0013062268 0.001520288 3.6497646e-05 + 24900 100 0.0012718438 0.0012718438 0.0014563564 3.8597512e-05 + 25000 100 0.0012686432 0.0012686432 0.0014211643 4.791856e-05 +Loop time of 0.0562653 on 1 procs for 5000 steps with 100 atoms + +Performance: 38389540.983 tau/day, 88864.678 timesteps/s, 8.886 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0068337 | 0.0068337 | 0.0068337 | 0.0 | 12.15 +Neigh | 0.0087607 | 0.0087607 | 0.0087607 | 0.0 | 15.57 +Comm | 0.00052045 | 0.00052045 | 0.00052045 | 0.0 | 0.92 +Output | 0.00029698 | 0.00029698 | 0.00029698 | 0.0 | 0.53 +Modify | 0.038112 | 0.038112 | 0.038112 | 0.0 | 67.74 +Other | | 0.001742 | | | 3.10 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 150 ave 150 max 150 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 150 +Ave neighs/atom = 1.5 +Neighbor list builds = 267 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/granregion/log.27Jun24.granregion.box.g++.4 b/examples/granregion/log.27Jun24.granregion.box.g++.4 new file mode 100644 index 0000000000..819ce04248 --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.box.g++.4 @@ -0,0 +1,482 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pouring spheres into container box + +units lj +atom_style sphere +boundary f f f +dimension 3 +comm_modify vel yes + +region box block -10 10 -10 10 -10 10 units box +create_box 2 box +Created orthogonal box = (-10 -10 -10) to (10 10 10) + 1 by 2 by 2 MPI processor grid + +pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 +pair_coeff * * gran/hooke + +region container block -6 6 -6 6 -6 6 units box +fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 2 all nve/sphere +fix 3 all gravity 1.0 vector 0 0 -1 + +region slab block -2 2 -2 2 -2 2 units box +fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore + +timestep 0.005 + +compute 1 all temp +compute_modify 1 dynamic/dof yes + +compute 2 all temp/sphere +compute_modify 2 dynamic/dof yes + +thermo 100 +thermo_style custom step atoms temp c_1 c_2 press +thermo_modify lost ignore +compute_modify thermo_temp dynamic/dof yes + +#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 +#dump_modify 2 pad 5 + +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 48 every 566 steps, 100 by step 1133 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 31 31 31 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hooke, perpetual + attributes: half, newton on, size + pair build: half/size/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.4843 | 0.4843 | 0.4843 Mbytes + Step Atoms Temp c_1 c_2 Press + 0 0 0 0 0 0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 100 30 0.803783 0.803783 0.39507978 0.0029137134 + 200 30 1.1967995 1.1967995 0.5882574 0.0043383984 + 300 30 1.2814686 1.2814686 0.62987441 0.0046453238 + 400 30 0.82331082 0.82331082 0.41173176 0.0029845017 + 500 30 0.7708462 0.7708462 0.38777784 0.0043831147 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 600 64 0.51564897 0.51564897 0.26631577 0.0040059368 + 700 64 0.57239348 0.57239348 0.29566901 0.0045075987 + 800 64 0.61837087 0.61837087 0.32195387 0.0048123564 + 900 64 0.53061888 0.53061888 0.28564763 0.0055906552 + 1000 64 0.496299 0.496299 0.26801572 0.0061169128 + 1100 64 0.46068308 0.46068308 0.24699057 0.0055717699 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 1200 99 0.39206225 0.39206225 0.21356546 0.0066294211 + 1300 99 0.38624966 0.38624966 0.21345854 0.0049051051 + 1400 99 0.35615284 0.35615284 0.19785725 0.0046170774 + 1500 99 0.31486691 0.31486691 0.17429054 0.0064903404 + 1600 99 0.26369 0.26369 0.15095263 0.0045226821 + 1700 100 0.19259352 0.19259352 0.11308184 0.0073603886 + 1800 100 0.1372448 0.1372448 0.083273652 0.0058163062 + 1900 100 0.077253038 0.077253038 0.053166156 0.0017440856 + 2000 100 0.065472093 0.065472093 0.04375349 0.0018416047 + 2100 100 0.057213469 0.057213469 0.037773954 0.001226231 + 2200 100 0.058857437 0.058857437 0.0372655 0.00090812381 + 2300 100 0.035066108 0.035066108 0.025934054 0.00072114554 + 2400 100 0.021272125 0.021272125 0.016635107 0.0018506654 + 2500 100 0.015530432 0.015530432 0.012533546 0.0013883971 + 2600 100 0.012603946 0.012603946 0.0096981459 0.00038648118 + 2700 100 0.0097347475 0.0097347475 0.0076016624 0.00057313888 + 2800 100 0.0067081771 0.0067081771 0.0056944431 0.00085080075 + 2900 100 0.0089177981 0.0089177981 0.0065036822 0.00028986539 + 3000 100 0.0057840287 0.0057840287 0.0044989265 0.00016111737 + 3100 100 0.0038909621 0.0038909621 0.0031511938 0.0001708892 + 3200 100 0.0029043214 0.0029043214 0.0025807767 9.2473673e-05 + 3300 100 0.0022769336 0.0022769336 0.0021487157 0.00022312666 + 3400 100 0.0015571397 0.0015571397 0.0016669068 0.0003381372 + 3500 100 0.0015978184 0.0015978184 0.001707772 4.9930818e-05 + 3600 100 0.0023358916 0.0023358916 0.0020709426 9.7687609e-05 + 3700 100 0.0011186736 0.0011186736 0.0012146914 9.3338234e-05 + 3800 100 0.0011657036 0.0011657036 0.0012313764 3.1931251e-05 + 3900 100 0.0014998387 0.0014998387 0.0014015491 2.4226798e-05 + 4000 100 0.0010858335 0.0010858335 0.0010623286 1.6359241e-05 + 4100 100 0.0010464314 0.0010464314 0.0010123557 1.2949588e-05 + 4200 100 0.0010022428 0.0010022428 0.00097338971 1.2402332e-05 + 4300 100 0.00080622372 0.00080622372 0.00084329652 0.00033857037 + 4400 100 0.00073613921 0.00073613921 0.00078373608 1.0103949e-05 + 4500 100 0.00071402196 0.00071402196 0.00076658004 8.8360218e-06 + 4600 100 0.00064851765 0.00064851765 0.00071533461 1.0736438e-05 + 4700 100 0.00061146699 0.00061146699 0.00068274687 4.1341755e-06 + 4800 100 0.00059511472 0.00059511472 0.0006625527 7.3645447e-06 + 4900 100 0.00057700347 0.00057700347 0.0006468562 1.5411897e-05 + 5000 100 0.00056205001 0.00056205001 0.00063592505 7.8813845e-06 +Loop time of 0.0666388 on 4 procs for 5000 steps with 100 atoms + +Performance: 32413524.665 tau/day, 75031.307 timesteps/s, 7.503 Matom-step/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.001133 | 0.0024206 | 0.0039594 | 2.6 | 3.63 +Neigh | 0.0040192 | 0.0046633 | 0.0052296 | 0.8 | 7.00 +Comm | 0.015155 | 0.021785 | 0.029291 | 4.1 | 32.69 +Output | 0.0012323 | 0.0014638 | 0.0016021 | 0.4 | 2.20 +Modify | 0.0026785 | 0.011483 | 0.021199 | 8.2 | 17.23 +Other | | 0.02482 | | | 37.25 + +Nlocal: 25 ave 53 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 4 ave 8 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 40.5 ave 92 max 0 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 162 +Ave neighs/atom = 1.62 +Neighbor list builds = 288 +Dangerous builds = 0 + +region container delete +variable theta equal (step-5000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Region properties for region container changed between runs, resetting its motion (../fix_wall_gran_region.cpp:96) +Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes + Step Atoms Temp c_1 c_2 Press + 5000 100 0.00056205001 0.00056205001 0.00063592505 7.871665e-06 + 5100 100 0.59585977 0.59585977 0.32464933 0.0141718 + 5200 100 0.67306764 0.67306764 0.35872096 0.013373672 + 5300 100 0.76065187 0.76065187 0.39925025 0.011460301 + 5400 100 0.87984446 0.87984446 0.45261417 0.013937042 + 5500 100 0.95548319 0.95548319 0.48706892 0.013601658 + 5600 100 0.9993278 0.9993278 0.50830306 0.015663766 + 5700 100 1.0449415 1.0449415 0.52967249 0.016797841 + 5800 100 1.0767598 1.0767598 0.54508699 0.016128855 + 5900 100 1.118688 1.118688 0.56530849 0.016830117 + 6000 100 1.1535698 1.1535698 0.58290663 0.01715335 + 6100 100 1.1753828 1.1753828 0.59419088 0.019273207 + 6200 100 1.1994171 1.1994171 0.60433264 0.018391566 + 6300 100 1.2244707 1.2244707 0.61626199 0.018842556 + 6400 100 1.2507994 1.2507994 0.62829386 0.019538413 + 6500 100 1.2684644 1.2684644 0.63747702 0.020794729 + 6600 100 1.2704726 1.2704726 0.63929889 0.020253985 + 6700 100 1.2737302 1.2737302 0.63970688 0.020858602 + 6800 100 1.287922 1.287922 0.64460894 0.021589773 + 6900 100 1.3028782 1.3028782 0.65197802 0.02135295 + 7000 100 1.306633 1.306633 0.65371741 0.021291182 + 7100 100 1.3161393 1.3161393 0.65785404 0.022554896 + 7200 100 1.3228158 1.3228158 0.6609031 0.021811977 + 7300 100 1.3245632 1.3245632 0.66161966 0.02206776 + 7400 100 1.3266822 1.3266822 0.662738 0.022070761 + 7500 100 1.3265138 1.3265138 0.6624472 0.021944768 + 7600 100 1.3286802 1.3286802 0.66338775 0.0219393 + 7700 100 1.332829 1.332829 0.66547051 0.022142398 + 7800 100 1.3323535 1.3323535 0.66534513 0.022787777 + 7900 100 1.3372424 1.3372424 0.66777556 0.02192759 + 8000 100 1.3396201 1.3396201 0.66910123 0.022439596 + 8100 100 1.3422271 1.3422271 0.67060566 0.023784952 + 8200 100 1.3468062 1.3468062 0.6728991 0.02243345 + 8300 100 1.3439408 1.3439408 0.6717529 0.022312339 + 8400 100 1.3484134 1.3484134 0.67346027 0.022770922 + 8500 100 1.3490032 1.3490032 0.67378177 0.022427863 + 8600 100 1.349789 1.349789 0.67398897 0.022494049 + 8700 100 1.3513512 1.3513512 0.67475613 0.022413559 + 8800 100 1.3535168 1.3535168 0.67589784 0.022356566 + 8900 100 1.3505765 1.3505765 0.67442168 0.022240615 + 9000 100 1.3499918 1.3499918 0.67419831 0.02226049 + 9100 100 1.3518103 1.3518103 0.67489482 0.022399038 + 9200 100 1.3526275 1.3526275 0.67529852 0.022395079 + 9300 100 1.353741 1.353741 0.67585205 0.022471008 + 9400 100 1.3538758 1.3538758 0.67589523 0.022461734 + 9500 100 1.3537199 1.3537199 0.67586527 0.022370169 + 9600 100 1.3539788 1.3539788 0.67602899 0.022400771 + 9700 100 1.3544874 1.3544874 0.67619552 0.022648464 + 9800 100 1.3555422 1.3555422 0.67666186 0.022367319 + 9900 100 1.3560106 1.3560106 0.6768751 0.02236585 + 10000 100 1.3563578 1.3563578 0.6770434 0.022359307 +Loop time of 0.117825 on 4 procs for 5000 steps with 100 atoms + +Performance: 18332213.198 tau/day, 42435.679 timesteps/s, 4.244 Matom-step/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00088578 | 0.0090104 | 0.017735 | 8.5 | 7.65 +Neigh | 0.0078603 | 0.0087927 | 0.0097327 | 1.0 | 7.46 +Comm | 0.006411 | 0.013582 | 0.022547 | 6.1 | 11.53 +Output | 0.0011273 | 0.0015902 | 0.0019777 | 1.0 | 1.35 +Modify | 0.0095221 | 0.034125 | 0.058989 | 13.2 | 28.96 +Other | | 0.05073 | | | 43.05 + +Nlocal: 25 ave 52 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 3 ave 6 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 48.25 ave 109 max 0 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 193 +Ave neighs/atom = 1.93 +Neighbor list builds = 626 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes + Step Atoms Temp c_1 c_2 Press + 10000 100 1.3563578 1.3563578 0.6770434 0.022433108 + 10100 100 0.32881547 0.32881547 0.18968913 0.0063460187 + 10200 100 0.19880113 0.19880113 0.12812646 0.0074601538 + 10300 100 0.12614062 0.12614062 0.090121373 0.0028337336 + 10400 100 0.088358363 0.088358363 0.067236815 0.0020269846 + 10500 100 0.071199344 0.071199344 0.055567135 0.0016191769 + 10600 100 0.053909616 0.053909616 0.042301996 0.00098643468 + 10700 100 0.039560745 0.039560745 0.032482256 0.00089240864 + 10800 100 0.032130432 0.032130432 0.02705329 0.00058669881 + 10900 100 0.02462494 0.02462494 0.021121496 0.0017376127 + 11000 100 0.020941068 0.020941068 0.017866781 0.00031112553 + 11100 100 0.016775675 0.016775675 0.014620214 0.00026856842 + 11200 100 0.015005732 0.015005732 0.012803923 0.00067036626 + 11300 100 0.012099209 0.012099209 0.010308221 0.00032666902 + 11400 100 0.010559421 0.010559421 0.0090243729 0.00013645685 + 11500 100 0.0093738615 0.0093738615 0.0080176514 0.00098541099 + 11600 100 0.0081900702 0.0081900702 0.0070256953 0.00025935992 + 11700 100 0.0068100165 0.0068100165 0.0058703223 0.00014866816 + 11800 100 0.0060475708 0.0060475708 0.0052518105 0.00017895168 + 11900 100 0.0055607485 0.0055607485 0.0047184164 0.00011358846 + 12000 100 0.0053149064 0.0053149064 0.0045168418 0.00015222428 + 12100 100 0.0050909525 0.0050909525 0.0043196952 6.3000537e-05 + 12200 100 0.0041810842 0.0041810842 0.0036835522 4.6423956e-05 + 12300 100 0.0034305227 0.0034305227 0.0031222649 0.00020251115 + 12400 100 0.0031763077 0.0031763077 0.0028956456 0.00030307787 + 12500 100 0.0027440829 0.0027440829 0.0025087304 0.00010418607 + 12600 100 0.0024581964 0.0024581964 0.0022200229 3.042018e-05 + 12700 100 0.002259527 0.002259527 0.0020708869 4.192368e-05 + 12800 100 0.0019143448 0.0019143448 0.0018088032 4.6200439e-05 + 12900 100 0.0017935964 0.0017935964 0.0017028317 2.2195756e-05 + 13000 100 0.0017286429 0.0017286429 0.0016396753 2.3108871e-05 + 13100 100 0.0017055291 0.0017055291 0.0016122058 2.2444611e-05 + 13200 100 0.0016539275 0.0016539275 0.0015570166 2.0467353e-05 + 13300 100 0.0015777788 0.0015777788 0.0014852505 1.9525012e-05 + 13400 100 0.0015372199 0.0015372199 0.0014497102 2.3203566e-05 + 13500 100 0.0015066638 0.0015066638 0.0014097203 1.8644964e-05 + 13600 100 0.0012290618 0.0012290618 0.0012056216 1.3235643e-05 + 13700 100 0.0011781948 0.0011781948 0.0011685226 3.4312262e-05 + 13800 100 0.0011530136 0.0011530136 0.0011433171 2.8832126e-05 + 13900 100 0.0011085224 0.0011085224 0.0011052764 1.444139e-05 + 14000 100 0.0010656788 0.0010656788 0.0010702461 1.3187775e-05 + 14100 100 0.001029277 0.001029277 0.0010469537 1.2837267e-05 + 14200 100 0.0009750904 0.0009750904 0.0009915384 1.209089e-05 + 14300 100 0.00094893337 0.00094893337 0.00096909301 1.1743051e-05 + 14400 100 0.00087708427 0.00087708427 0.00087575318 1.9027338e-05 + 14500 100 0.00086229913 0.00086229913 0.0008643568 1.0670952e-05 + 14600 100 0.00084206808 0.00084206808 0.0008268172 3.2391722e-05 + 14700 100 0.00077682873 0.00077682873 0.00077186085 9.6132555e-06 + 14800 100 0.00074736908 0.00074736908 0.00074958372 9.2486924e-06 + 14900 100 0.00074456847 0.00074456847 0.00074779946 9.2140349e-06 + 15000 100 0.00073830282 0.00073830282 0.0007426924 9.1364974e-06 +Loop time of 0.0608167 on 4 procs for 5000 steps with 100 atoms + +Performance: 35516589.034 tau/day, 82214.326 timesteps/s, 8.221 Matom-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 | 0.00059197 | 0.0022122 | 0.0043047 | 3.5 | 3.64 +Neigh | 0.00087477 | 0.0012077 | 0.001588 | 1.0 | 1.99 +Comm | 0.0017826 | 0.010005 | 0.018966 | 8.1 | 16.45 +Output | 0.0010587 | 0.0013365 | 0.0015183 | 0.5 | 2.20 +Modify | 0.00046958 | 0.012924 | 0.027298 | 11.0 | 21.25 +Other | | 0.03313 | | | 54.48 + +Nlocal: 25 ave 53 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 3.75 ave 8 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 39.25 ave 82 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 157 +Ave neighs/atom = 1.57 +Neighbor list builds = 100 +Dangerous builds = 0 + +region container delete +variable theta equal (step-15000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes + Step Atoms Temp c_1 c_2 Press + 15000 100 0.00073830282 0.00073830282 0.0007426924 9.1364974e-06 + 15100 100 1.1048281 1.1048281 0.7023727 0.018379275 + 15200 100 1.2022249 1.2022249 0.77748962 0.015662439 + 15300 100 1.2561351 1.2561351 0.82563065 0.01835048 + 15400 100 1.4372446 1.4372446 0.92907923 0.02087065 + 15500 100 1.6414713 1.6414713 1.0284489 0.025654324 + 15600 100 1.7844655 1.7844655 1.0861866 0.025170346 + 15700 100 2.034248 2.034248 1.2017171 0.040341642 + 15800 100 2.1253699 2.1253699 1.2228657 0.029297194 + 15900 100 2.1940232 2.1940232 1.2470589 0.033866758 + 16000 100 2.2624419 2.2624419 1.2828225 0.030063645 + 16100 100 2.3208536 2.3208536 1.3118956 0.0323489 + 16200 100 2.3564971 2.3564971 1.3261173 0.032882494 + 16300 100 2.3956066 2.3956066 1.3260307 0.03292972 + 16400 100 2.5025831 2.5025831 1.3817693 0.031132988 + 16500 100 2.5947914 2.5947914 1.4152657 0.036126782 + 16600 100 2.7688769 2.7688769 1.4975686 0.037497127 + 16700 100 2.812503 2.812503 1.5216659 0.039316167 + 16800 100 2.8977424 2.8977424 1.5599254 0.039996029 + 16900 100 3.045802 3.045802 1.6332888 0.041406156 + 17000 100 3.2195366 3.2195366 1.7247171 0.040023634 + 17100 100 3.2597294 3.2597294 1.7527958 0.04828292 + 17200 100 3.293587 3.293587 1.7693254 0.044001441 + 17300 100 3.1861836 3.1861836 1.7142076 0.049158822 + 17400 100 3.4593561 3.4593561 1.8426619 0.053469673 + 17500 100 3.3813767 3.3813767 1.8079958 0.058776299 + 17600 100 3.5834203 3.5834203 1.9094759 0.053256842 + 17700 100 3.2243306 3.2243306 1.7425111 0.064354789 + 17800 100 3.358228 3.358228 1.8202932 0.046798524 + 17900 100 3.2257908 3.2257908 1.7678964 0.043655204 + 18000 100 3.237732 3.237732 1.7598181 0.050850672 + 18100 100 3.2042441 3.2042441 1.751979 0.045582006 + 18200 100 3.1562775 3.1562775 1.7336068 0.042210739 + 18300 100 3.2630507 3.2630507 1.7925333 0.046412778 + 18400 100 3.4150588 3.4150588 1.8668408 0.044386435 + 18500 100 3.4913198 3.4913198 1.9125495 0.043329829 + 18600 100 3.5290036 3.5290036 1.9184098 0.048302721 + 18700 100 3.4852698 3.4852698 1.8865833 0.059566124 + 18800 100 3.7157551 3.7157551 2.0082235 0.051356305 + 18900 100 3.9504619 3.9504619 2.1377018 0.051553987 + 19000 100 3.9711274 3.9711274 2.1549121 0.051555312 + 19100 100 3.90954 3.90954 2.1135174 0.0548311 + 19200 100 4.0672819 4.0672819 2.1837089 0.064431553 + 19300 100 3.998355 3.998355 2.1572884 0.056830399 + 19400 100 3.9172127 3.9172127 2.1130164 0.051264041 + 19500 100 3.9120291 3.9120291 2.1088399 0.052545115 + 19600 100 3.8613614 3.8613614 2.0752883 0.055466569 + 19700 100 3.8428824 3.8428824 2.0787804 0.05129261 + 19800 100 3.5686751 3.5686751 1.9356553 0.059177256 + 19900 100 3.5573788 3.5573788 1.9430183 0.054618794 + 20000 100 3.5453022 3.5453022 1.9413343 0.047640543 +Loop time of 0.120564 on 4 procs for 5000 steps with 100 atoms + +Performance: 17915781.606 tau/day, 41471.717 timesteps/s, 4.147 Matom-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 | 0.0022864 | 0.0035398 | 0.0056964 | 2.2 | 2.94 +Neigh | 0.0095136 | 0.011233 | 0.012853 | 1.1 | 9.32 +Comm | 0.043338 | 0.044586 | 0.046388 | 0.6 | 36.98 +Output | 0.0011632 | 0.0012814 | 0.0013677 | 0.2 | 1.06 +Modify | 0.01756 | 0.026391 | 0.03297 | 3.5 | 21.89 +Other | | 0.03353 | | | 27.81 + +Nlocal: 25 ave 36 max 13 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 5 ave 9 max 2 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Neighs: 37.5 ave 53 max 15 min +Histogram: 1 0 0 0 0 1 0 1 0 1 + +Total # of neighbors = 150 +Ave neighs/atom = 1.5 +Neighbor list builds = 913 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.734 | 5.735 | 5.735 Mbytes + Step Atoms Temp c_1 c_2 Press + 20000 100 3.5453022 3.5453022 1.9413343 0.047178052 + 20100 100 1.0878587 1.0878587 0.68666704 0.016139979 + 20200 100 1.0230655 1.0230655 0.63593494 0.014642345 + 20300 100 0.94958824 0.94958824 0.59306601 0.011745659 + 20400 100 0.93038108 0.93038108 0.57232527 0.01154829 + 20500 100 0.92183816 0.92183816 0.55466942 0.01212559 + 20600 100 1.0175846 1.0175846 0.59940035 0.013815361 + 20700 100 1.0564615 1.0564615 0.60726745 0.013073711 + 20800 100 0.99967869 0.99967869 0.57665019 0.012450813 + 20900 100 0.97051084 0.97051084 0.5574217 0.015686955 + 21000 100 0.639185 0.639185 0.37441942 0.017594616 + 21100 100 0.24979014 0.24979014 0.17121567 0.0084027295 + 21200 100 0.15147941 0.15147941 0.11124349 0.0030435746 + 21300 100 0.13117502 0.13117502 0.091432638 0.0029110318 + 21400 100 0.11158272 0.11158272 0.076264692 0.0021951204 + 21500 100 0.056660993 0.056660993 0.043503807 0.0010993096 + 21600 100 0.028640836 0.028640836 0.026000267 0.0010440792 + 21700 100 0.025816483 0.025816483 0.021922896 0.00081674646 + 21800 100 0.023929555 0.023929555 0.019936972 0.0010383614 + 21900 100 0.022271339 0.022271339 0.017947505 0.0014630387 + 22000 100 0.019277834 0.019277834 0.015483116 0.00058751407 + 22100 100 0.019997809 0.019997809 0.015919504 0.00064176101 + 22200 100 0.015870543 0.015870543 0.01244838 0.0004205505 + 22300 100 0.011797587 0.011797587 0.0096491363 0.00034907063 + 22400 100 0.010745212 0.010745212 0.008874218 0.00035427537 + 22500 100 0.0082372399 0.0082372399 0.0071217811 0.00028179943 + 22600 100 0.007942576 0.007942576 0.0067248822 0.001507115 + 22700 100 0.0061733667 0.0061733667 0.0053092324 0.00056018554 + 22800 100 0.0058287651 0.0058287651 0.004972189 0.00023807695 + 22900 100 0.0051352339 0.0051352339 0.004324157 0.00020849263 + 23000 100 0.0040107769 0.0040107769 0.0035769703 0.00022626101 + 23100 100 0.0040288854 0.0040288854 0.0034355474 0.00019107621 + 23200 100 0.003277858 0.003277858 0.0030013165 0.00016119888 + 23300 100 0.0033633749 0.0033633749 0.0030188927 0.00014459404 + 23400 100 0.003468042 0.003468042 0.0030079205 0.00013778427 + 23500 100 0.0027616702 0.0027616702 0.0024994596 0.00011834915 + 23600 100 0.0022531303 0.0022531303 0.0021182802 0.0002279623 + 23700 100 0.002067768 0.002067768 0.0019631752 0.00014341503 + 23800 100 0.0020069255 0.0020069255 0.0019209587 0.00010673435 + 23900 100 0.0019630617 0.0019630617 0.0018748221 0.00011856923 + 24000 100 0.0018800646 0.0018800646 0.0018190347 0.00010707562 + 24100 100 0.0018028137 0.0018028137 0.0017067233 0.00010884117 + 24200 100 0.0017278932 0.0017278932 0.0016251004 0.00013664683 + 24300 100 0.0016373288 0.0016373288 0.0015529481 0.00010025414 + 24400 100 0.0019876848 0.0019876848 0.0016912033 0.00011235942 + 24500 100 0.0013677345 0.0013677345 0.0012839488 7.8669645e-05 + 24600 100 0.0012852614 0.0012852614 0.0012065052 0.00010172361 + 24700 100 0.0011145002 0.0011145002 0.0010748344 7.5021689e-05 + 24800 100 0.0012860792 0.0012860792 0.0011429675 5.7939624e-05 + 24900 100 0.00097198499 0.00097198499 0.00096175911 5.443837e-05 + 25000 100 0.00096224466 0.00096224466 0.00095159089 5.4245409e-05 +Loop time of 0.0658283 on 4 procs for 5000 steps with 100 atoms + +Performance: 32812622.584 tau/day, 75955.145 timesteps/s, 7.596 Matom-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 | 0.00079402 | 0.002735 | 0.0055522 | 3.9 | 4.15 +Neigh | 0.0027088 | 0.003273 | 0.0038077 | 0.9 | 4.97 +Comm | 0.010018 | 0.017119 | 0.024875 | 4.8 | 26.01 +Output | 0.0010937 | 0.0013253 | 0.0015108 | 0.5 | 2.01 +Modify | 0.0012967 | 0.011558 | 0.023237 | 9.5 | 17.56 +Other | | 0.02982 | | | 45.30 + +Nlocal: 25 ave 56 max 0 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 5.5 ave 12 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 40 ave 101 max 0 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 160 +Ave neighs/atom = 1.6 +Neighbor list builds = 275 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/granregion/log.27Jun24.granregion.funnel.g++.1 b/examples/granregion/log.27Jun24.granregion.funnel.g++.1 new file mode 100644 index 0000000000..7c3a4cea3a --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.funnel.g++.1 @@ -0,0 +1,643 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pour particles into cone-shaped funnel, settle them, let them run out bottom + +variable name string funnel_pour + +thermo_modify flush yes +units si +variable PI equal 3.141592653589 +variable seed equal 14314 + +############################################### +# Geometry-related parameters +############################################### + +variable xlo equal 10 +variable xhi equal 40 +variable ylo equal 10 +variable yhi equal 40 +variable zlo equal -20 +variable zhi equal 50 + +variable xc equal 25 +variable yc equal 25 + +variable zconehi equal 50 +variable zconelo equal 10 +variable zcyllo equal 0 +variable radconelo equal 2 +variable radconehi equal 20 + +################################################ +# Particle sizes +################################################ + +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.25 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.5 + +variable skin equal ${rhi} +variable skin equal 0.5 + +############################################### +# Granular contact parameters +############################################### + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable density equal 1.0 +variable EYoung equal 10^5 +variable Poisson equal 2.0/7.0 +variable GShear equal ${EYoung}/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+0.285714285714286)) + +variable gravity equal 1.0 + +variable reff equal 0.5*(${rhi}+${rlo}) +variable reff equal 0.5*(0.5+${rlo}) +variable reff equal 0.5*(0.5+0.25) +variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 +variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 +variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 + +## Typical way to set kn, kt, etc.: +variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) +variable kt equal 4.0*${GShear}/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) + +variable a equal (-2.0*log(${coeffRes})/${PI})^2 +variable a equal (-2.0*log(0.1)/${PI})^2 +variable a equal (-2.0*log(0.1)/3.141592653589)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 903.503751814138*0.5 + +variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) + +variable dt equal ${tcol}*0.05 +variable dt equal 0.00210943016014969*0.05 +timestep ${dt} +timestep 0.000105471508007485 + +############################################### +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton off +atom_style sphere + +boundary p p f + +region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 40 ${zlo} ${zhi} +region boxreg block 10 40 10 40 -20 ${zhi} +region boxreg block 10 40 10 40 -20 50 +create_box 1 boxreg +Created orthogonal box = (10 10 -20) to (40 40 50) + 1 by 1 by 1 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 +pair_coeff * * + +neighbor ${skin} multi +neighbor 0.5 multi +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Balancing ... +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 = 0 + ghost atom cutoff = 0 + binsize = 30, bins = 1 1 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/multi/atomonly/newtoff + stencil: full/multi/3d + bin: multi +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +# insertion region for fix/pour + +region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box +region insreg cylinder z 25 ${yc} 10 30 50 side in units box +region insreg cylinder z 25 25 10 30 50 side in units box + +# define cone and cylinder regions - see lammps doc on region command +# note new open options + +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 2 + +region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open +region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 + +region hopreg union 2 conereg cylreg + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + + +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 + +#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904) +thermo_modify flush yes lost warn + +# Initial run to fill up the cone + +run 20000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +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 +Particle insertion: 3000 every 59965 steps, 2000 by step 1 +Per MPI rank memory allocation (min/avg/max) = 6.648 | 6.648 | 6.648 Mbytes + Step CPU Atoms KinEng + 0 0 0 -0 + 1000 0.42422547 2000 -0 + 2000 0.61303447 2000 -0 + 3000 0.80093891 2000 -0 + 4000 0.9870726 2000 -0 + 5000 1.174735 2000 -0 + 6000 1.3615338 2000 -0 + 7000 1.5481574 2000 -0 + 8000 1.7332676 2000 -0 + 9000 1.9202086 2000 -0 + 10000 2.1067651 2000 -0 + 11000 2.2904529 2000 -0 + 12000 2.4750549 2000 -0 + 13000 2.6588335 2000 -0 + 14000 2.8432942 2000 -0 + 15000 3.0276634 2000 -0 + 16000 3.2143893 2000 -0 + 17000 3.3989855 2000 -0 + 18000 3.5835207 2000 -0 + 19000 3.7684773 2000 -0 + 20000 3.9550272 2000 -0 +Loop time of 3.95505 on 1 procs for 20000 steps with 2000 atoms + +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.40709 | 0.40709 | 0.40709 | 0.0 | 10.29 +Neigh | 0.065613 | 0.065613 | 0.065613 | 0.0 | 1.66 +Comm | 0.0076015 | 0.0076015 | 0.0076015 | 0.0 | 0.19 +Output | 0.00041671 | 0.00041671 | 0.00041671 | 0.0 | 0.01 +Modify | 3.3895 | 3.3895 | 3.3895 | 0.0 | 85.70 +Other | | 0.08486 | | | 2.15 + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1607 ave 1607 max 1607 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1607 +Ave neighs/atom = 0.8035 +Neighbor list builds = 71 +Dangerous builds = 0 +unfix ins +run 150000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes + Step CPU Atoms KinEng + 20000 0 2000 6652.2957 + 21000 0.18540841 2000 6807.2201 + 22000 0.37080157 2000 6973.9359 + 23000 0.55573123 2000 7142.3648 + 24000 0.74112501 2000 7276.9717 + 25000 0.92686283 2000 7369.4191 + 26000 1.1145958 2000 7497.6526 + 27000 1.3033904 2000 7638.946 + 28000 1.4921406 2000 7780.0339 + 29000 1.6824098 2000 7881.8177 + 30000 1.8751801 2000 7967.2641 + 31000 2.0698118 2000 7994.9273 + 32000 2.2682778 2000 7937.0671 + 33000 2.4695819 2000 7774.0508 + 34000 2.675988 2000 7591.1491 + 35000 2.886376 2000 7357.5176 + 36000 3.102007 2000 7147.2024 + 37000 3.321435 2000 6979.1604 + 38000 3.5426417 2000 6813.2152 + 39000 3.7660203 2000 6660.2701 + 40000 3.998044 2000 6502.8957 + 41000 4.234151 2000 6324.3951 + 42000 4.4731702 2000 6132.7516 + 43000 4.7137403 2000 5913.1841 + 44000 4.9572451 2000 5732.2095 + 45000 5.2042391 2000 5508.8322 + 46000 5.462849 2000 5306.8932 + 47000 5.724072 2000 5152.0521 + 48000 5.987507 2000 5028.2274 + 49000 6.2495317 2000 4896.102 + 50000 6.5151951 2000 4723.5189 + 51000 6.7809368 2000 4583.7526 + 52000 7.0554059 2000 4447.0187 + 53000 7.5371151 2000 4303.2307 + 54000 7.8249388 2000 4168.5251 + 55000 8.1204418 2000 4036.9704 + 56000 8.4176628 2000 3901.1183 + 57000 8.7222873 2000 3716.7071 + 58000 9.0346411 2000 3473.5422 + 59000 9.3526758 2000 3245.1223 + 60000 9.6699173 2000 3039.7845 + 61000 9.9903491 2000 2780.0187 + 62000 10.318591 2000 2577.3345 + 63000 10.65279 2000 2346.2488 + 64000 10.993148 2000 2116.7298 + 65000 11.335466 2000 1903.7828 + 66000 11.686936 2000 1631.1676 + 67000 12.046515 2000 1431.0198 + 68000 12.413611 2000 1212.875 + 69000 12.783883 2000 995.45046 + 70000 13.156707 2000 811.54766 + 71000 13.532628 2000 624.08622 + 72000 13.91241 2000 471.00862 + 73000 14.296186 2000 358.33486 + 74000 14.680961 2000 284.39416 + 75000 15.06644 2000 234.26671 + 76000 15.447805 2000 185.61836 + 77000 15.825601 2000 152.95918 + 78000 16.205661 2000 122.49023 + 79000 16.582292 2000 102.29396 + 80000 16.96433 2000 86.284684 + 81000 17.347289 2000 73.984781 + 82000 17.739993 2000 63.042918 + 83000 18.142078 2000 53.338428 + 84000 18.547853 2000 45.89585 + 85000 18.95343 2000 40.412826 + 86000 19.35904 2000 34.183381 + 87000 19.765916 2000 29.671524 + 88000 20.18651 2000 26.90414 + 89000 20.598969 2000 24.362631 + 90000 21.016445 2000 21.887341 + 91000 21.437072 2000 19.985662 + 92000 21.86331 2000 18.728162 + 93000 22.291217 2000 16.99941 + 94000 22.724102 2000 15.71941 + 95000 23.155367 2000 14.744057 + 96000 23.590722 2000 14.214918 + 97000 24.028273 2000 13.450182 + 98000 24.47017 2000 12.79222 + 99000 24.913929 2000 12.10595 + 100000 25.361256 2000 11.281863 + 101000 25.807117 2000 10.025419 + 102000 26.257292 2000 9.9574468 + 103000 26.70767 2000 9.4078117 + 104000 27.161728 2000 8.9079161 + 105000 27.617856 2000 8.6269302 + 106000 28.069631 2000 8.5512649 + 107000 28.526606 2000 8.4703948 + 108000 28.982832 2000 8.2747542 + 109000 29.441422 2000 8.2895118 + 110000 29.906198 2000 8.1785613 + 111000 30.36715 2000 7.8443234 + 112000 30.829642 2000 7.7436124 + 113000 31.319634 2000 7.8118604 + 114000 31.791602 2000 7.3806177 + 115000 32.260138 2000 7.0857235 + 116000 32.725698 2000 7.1346752 + 117000 33.192963 2000 7.0653751 + 118000 33.661517 2000 6.6314104 + 119000 34.127108 2000 6.2169614 + 120000 34.597123 2000 5.8988829 + 121000 35.064919 2000 5.4197277 + 122000 35.535855 2000 4.6381303 + 123000 36.005284 2000 4.4949206 + 124000 36.47519 2000 4.4261118 + 125000 36.945117 2000 4.4223703 + 126000 37.417732 2000 4.4858898 + 127000 37.888171 2000 4.3312536 + 128000 38.360713 2000 3.7124973 + 129000 38.835798 2000 3.5467396 + 130000 39.311234 2000 3.5104139 + 131000 39.783409 2000 3.5725612 + 132000 40.255871 2000 3.669455 + 133000 40.728998 2000 3.6168912 + 134000 41.203148 2000 3.3598517 + 135000 41.677786 2000 3.3743407 + 136000 42.15241 2000 3.1109764 + 137000 42.627707 2000 3.0720146 + 138000 43.100904 2000 3.1303776 + 139000 43.574775 2000 3.2052806 + 140000 44.050804 2000 2.8958882 + 141000 44.525409 2000 2.9931572 + 142000 44.999822 2000 3.0967832 + 143000 45.476054 2000 3.0576365 + 144000 45.951361 2000 3.2016943 + 145000 46.429655 2000 3.3817709 + 146000 46.905577 2000 3.4527239 + 147000 47.38743 2000 3.5928733 + 148000 47.86409 2000 3.7784682 + 149000 48.342003 2000 3.6587944 + 150000 48.823792 2000 3.7945669 + 151000 49.30105 2000 3.5551557 + 152000 49.780315 2000 3.6248848 + 153000 50.257553 2000 3.7361463 + 154000 50.737624 2000 3.8534319 + 155000 51.218208 2000 4.0101408 + 156000 51.695675 2000 3.7670652 + 157000 52.176961 2000 3.1487676 + 158000 52.657466 2000 2.980076 + 159000 53.134109 2000 3.0350592 + 160000 53.615609 2000 3.125389 + 161000 54.093868 2000 2.7516115 + 162000 54.576681 2000 2.413911 + 163000 55.055496 2000 2.297713 + 164000 55.538174 2000 2.3190806 + 165000 56.020458 2000 2.2868879 + 166000 56.501206 2000 2.1658547 + 167000 56.983465 2000 1.7511071 + 168000 57.466833 2000 1.4112478 + 169000 57.949757 2000 1.3623558 + 170000 58.43349 2000 1.3701579 +Loop time of 58.4335 on 1 procs for 150000 steps with 2000 atoms + +99.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 29.221 | 29.221 | 29.221 | 0.0 | 50.01 +Neigh | 0.57927 | 0.57927 | 0.57927 | 0.0 | 0.99 +Comm | 0.060749 | 0.060749 | 0.060749 | 0.0 | 0.10 +Output | 0.20563 | 0.20563 | 0.20563 | 0.0 | 0.35 +Modify | 27.674 | 27.674 | 27.674 | 0.0 | 47.36 +Other | | 0.6922 | | | 1.18 + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 15308 ave 15308 max 15308 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15308 +Ave neighs/atom = 7.654 +Neighbor list builds = 367 +Dangerous builds = 0 + +# remove "plug" - need to redefine cylinder region & union + +region cylreg delete +region hopreg delete +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 + +region hopreg union 2 cylreg conereg + +unfix hopper3 +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +run 100000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes + Step CPU Atoms KinEng + 170000 0 2000 1.3701579 + 171000 0.48431316 2000 2.3724823 + 172000 0.96523693 2000 3.5881441 + 173000 1.4349569 2000 5.3771633 + 174000 1.902564 2000 7.5896471 + 175000 2.3637344 2000 10.77251 + 176000 2.817277 2000 14.806868 + 177000 3.2682365 2000 19.607624 + 178000 3.7215391 2000 25.426227 + 179000 4.1716711 2000 32.23584 + 180000 4.621872 2000 39.930468 + 181000 5.0676618 2000 47.686304 + 182000 5.5105545 2000 56.506806 + 183000 5.9489081 2000 66.514326 + 184000 6.3843739 2000 77.554644 + 185000 6.8189889 2000 89.224002 + 186000 7.2526358 2000 102.07846 + 187000 7.6807565 2000 116.08141 + 188000 8.1050895 2000 130.97964 + 189000 8.52413 2000 146.77806 + 190000 8.9479211 2000 162.79858 + 191000 9.3652194 2000 179.02052 + 192000 9.780893 2000 196.26683 + 193000 10.192876 2000 214.38928 + 194000 10.606655 2000 232.32068 + 195000 11.018129 2000 251.74644 + 196000 11.424821 2000 272.25231 + 197000 11.833891 2000 294.64075 + 198000 12.237613 2000 318.32895 + 199000 12.640094 2000 342.44005 + 200000 13.045535 2000 368.35469 + 201000 13.445497 2000 395.2465 + 202000 13.85102 2000 422.63599 + 203000 14.254213 2000 450.45248 + 204000 14.654729 2000 479.60812 + 205000 15.057527 2000 510.44155 + 206000 15.456223 2000 543.25751 + 207000 15.849932 2000 577.35928 + 208000 16.240706 2000 612.29718 + 209000 16.629756 2000 647.8951 + 210000 17.019318 2000 683.79409 + 211000 17.40949 2000 720.36556 + 212000 17.802521 2000 759.27331 + 213000 18.192311 2000 798.27302 + 214000 18.582347 2000 837.93849 + 215000 18.970586 2000 877.92945 + 216000 19.362316 2000 919.62532 + 217000 19.755364 2000 962.83509 + 218000 20.146845 2000 1008.5243 + 219000 20.530427 2000 1054.5769 + 220000 20.914645 2000 1103.1843 + 221000 21.296153 2000 1153.0349 + 222000 21.681747 2000 1204.5599 + 223000 22.06794 2000 1257.1367 + 224000 22.45394 2000 1308.6735 +WARNING: Lost atoms: original 2000 current 1999 (../thermo.cpp:499) + 225000 22.843026 1999 1360.1205 + 226000 23.221639 1998 1404.8405 + 227000 23.603256 1996 1448.4869 + 228000 23.985547 1992 1491.8112 + 229000 24.359685 1985 1518.7013 + 230000 24.733284 1971 1507.6699 + 231000 25.100372 1965 1533.5096 + 232000 25.470109 1948 1489.4128 + 233000 25.840892 1933 1477.4536 + 234000 26.207893 1915 1425.8398 + 235000 26.570401 1904 1410.1451 + 236000 26.931189 1892 1401.7595 + 237000 27.28796 1880 1368.893 + 238000 27.642985 1868 1341.8885 + 239000 27.998754 1850 1286.7968 + 240000 28.353974 1833 1219.5123 + 241000 28.709461 1820 1173.3608 + 242000 29.065121 1806 1106.0727 + 243000 29.418519 1788 1035.912 + 244000 29.770812 1779 1021.6147 + 245000 30.11704 1767 969.40032 + 246000 30.457702 1757 939.12022 + 247000 30.800392 1739 840.9396 + 248000 31.141047 1730 822.06575 + 249000 31.483192 1719 762.11057 + 250000 31.831879 1707 708.50308 + 251000 32.176299 1700 692.12647 + 252000 32.520059 1697 694.5812 + 253000 32.884872 1686 652.36951 + 254000 33.229261 1682 662.95256 + 255000 33.557987 1677 637.34619 + 256000 33.891681 1672 630.71277 + 257000 34.230081 1669 641.87365 + 258000 34.571663 1665 635.862 + 259000 34.913723 1664 658.5339 + 260000 35.253805 1662 669.95468 + 261000 35.587547 1660 676.93495 + 262000 35.920661 1657 681.72646 + 263000 36.25079 1655 687.4078 + 264000 36.5838 1651 681.61352 + 265000 36.914146 1647 673.20622 + 266000 37.245414 1644 677.30073 + 267000 37.571588 1641 671.05897 + 268000 37.896337 1639 689.55776 + 269000 38.22279 1637 711.98809 + 270000 38.550831 1633 705.29974 +Loop time of 38.5508 on 1 procs for 100000 steps with 1633 atoms + +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 20.145 | 20.145 | 20.145 | 0.0 | 52.25 +Neigh | 0.42523 | 0.42523 | 0.42523 | 0.0 | 1.10 +Comm | 0.042119 | 0.042119 | 0.042119 | 0.0 | 0.11 +Output | 0.0022978 | 0.0022978 | 0.0022978 | 0.0 | 0.01 +Modify | 17.495 | 17.495 | 17.495 | 0.0 | 45.38 +Other | | 0.4416 | | | 1.15 + +Nlocal: 1633 ave 1633 max 1633 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 11358 ave 11358 max 11358 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 11358 +Ave neighs/atom = 6.955297 +Neighbor list builds = 244 +Dangerous builds = 0 +Total wall time: 0:01:40 diff --git a/examples/granregion/log.27Jun24.granregion.funnel.g++.4 b/examples/granregion/log.27Jun24.granregion.funnel.g++.4 new file mode 100644 index 0000000000..ffd7e011fa --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.funnel.g++.4 @@ -0,0 +1,643 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pour particles into cone-shaped funnel, settle them, let them run out bottom + +variable name string funnel_pour + +thermo_modify flush yes +units si +variable PI equal 3.141592653589 +variable seed equal 14314 + +############################################### +# Geometry-related parameters +############################################### + +variable xlo equal 10 +variable xhi equal 40 +variable ylo equal 10 +variable yhi equal 40 +variable zlo equal -20 +variable zhi equal 50 + +variable xc equal 25 +variable yc equal 25 + +variable zconehi equal 50 +variable zconelo equal 10 +variable zcyllo equal 0 +variable radconelo equal 2 +variable radconehi equal 20 + +################################################ +# Particle sizes +################################################ + +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.25 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.5 + +variable skin equal ${rhi} +variable skin equal 0.5 + +############################################### +# Granular contact parameters +############################################### + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable density equal 1.0 +variable EYoung equal 10^5 +variable Poisson equal 2.0/7.0 +variable GShear equal ${EYoung}/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+0.285714285714286)) + +variable gravity equal 1.0 + +variable reff equal 0.5*(${rhi}+${rlo}) +variable reff equal 0.5*(0.5+${rlo}) +variable reff equal 0.5*(0.5+0.25) +variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 +variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 +variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 + +## Typical way to set kn, kt, etc.: +variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) +variable kt equal 4.0*${GShear}/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) + +variable a equal (-2.0*log(${coeffRes})/${PI})^2 +variable a equal (-2.0*log(0.1)/${PI})^2 +variable a equal (-2.0*log(0.1)/3.141592653589)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 903.503751814138*0.5 + +variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) + +variable dt equal ${tcol}*0.05 +variable dt equal 0.00210943016014969*0.05 +timestep ${dt} +timestep 0.000105471508007485 + +############################################### +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton off +atom_style sphere + +boundary p p f + +region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 40 ${zlo} ${zhi} +region boxreg block 10 40 10 40 -20 ${zhi} +region boxreg block 10 40 10 40 -20 50 +create_box 1 boxreg +Created orthogonal box = (10 10 -20) to (40 40 50) + 1 by 1 by 4 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 +pair_coeff * * + +neighbor ${skin} multi +neighbor 0.5 multi +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Balancing ... +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 = 0 + ghost atom cutoff = 0 + binsize = 30, bins = 1 1 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/multi/atomonly/newtoff + stencil: full/multi/3d + bin: multi +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +# insertion region for fix/pour + +region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box +region insreg cylinder z 25 ${yc} 10 30 50 side in units box +region insreg cylinder z 25 25 10 30 50 side in units box + +# define cone and cylinder regions - see lammps doc on region command +# note new open options + +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 2 + +region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open +region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 + +region hopreg union 2 conereg cylreg + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + + +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 + +#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904) +thermo_modify flush yes lost warn + +# Initial run to fill up the cone + +run 20000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +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 +Particle insertion: 3000 every 59965 steps, 2000 by step 1 +Per MPI rank memory allocation (min/avg/max) = 6.049 | 6.049 | 6.049 Mbytes + Step CPU Atoms KinEng + 0 0 0 -0 + 1000 0.44807882 2000 -0 + 2000 0.63550417 2000 -0 + 3000 0.82082211 2000 -0 + 4000 1.0004254 2000 -0 + 5000 1.1738611 2000 -0 + 6000 1.3426033 2000 -0 + 7000 1.5076494 2000 -0 + 8000 1.6673766 2000 -0 + 9000 1.8244007 2000 -0 + 10000 1.9794011 2000 -0 + 11000 2.049584 2000 -0 + 12000 2.1210622 2000 -0 + 13000 2.1917604 2000 -0 + 14000 2.2631006 2000 -0 + 15000 2.3361511 2000 -0 + 16000 2.4131306 2000 -0 + 17000 2.4938482 2000 -0 + 18000 2.5771299 2000 -0 + 19000 2.6633207 2000 -0 + 20000 2.7541527 2000 -0 +Loop time of 2.75417 on 4 procs for 20000 steps with 2000 atoms + +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.028725 | 0.079701 | 0.18206 | 21.3 | 2.89 +Neigh | 0.0072627 | 0.013673 | 0.023071 | 5.0 | 0.50 +Comm | 0.084562 | 0.18785 | 0.28115 | 18.6 | 6.82 +Output | 0.00088257 | 0.0016453 | 0.0021961 | 1.2 | 0.06 +Modify | 0.66551 | 1.1062 | 1.9324 | 46.7 | 40.16 +Other | | 1.365 | | | 49.57 + +Nlocal: 500 ave 510 max 493 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 154 ave 227 max 79 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 415.5 ave 610 max 258 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 1662 +Ave neighs/atom = 0.831 +Neighbor list builds = 71 +Dangerous builds = 0 +unfix ins +run 150000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.5 | 12.68 Mbytes + Step CPU Atoms KinEng + 20000 0 2000 6652.2957 + 21000 0.064679537 2000 6807.2201 + 22000 0.13180546 2000 6973.9359 + 23000 0.20116485 2000 7142.3648 + 24000 0.27404997 2000 7276.9717 + 25000 0.35093997 2000 7369.4191 + 26000 0.43258785 2000 7497.6526 + 27000 0.51758599 2000 7638.946 + 28000 0.60693744 2000 7780.0339 + 29000 0.7014587 2000 7881.8177 + 30000 0.80119592 2000 7967.2641 + 31000 0.87335402 2000 7994.9273 + 32000 0.95320537 2000 7937.0672 + 33000 1.0398918 2000 7774.0508 + 34000 1.1351184 2000 7591.1511 + 35000 1.2382665 2000 7357.5032 + 36000 1.3492928 2000 7147.3776 + 37000 1.467685 2000 6980.0719 + 38000 1.5926331 2000 6813.0872 + 39000 1.7265338 2000 6657.0693 + 40000 1.8700751 2000 6505.1155 + 41000 1.9833133 2000 6330.2864 + 42000 2.1004898 2000 6147.8022 + 43000 2.2208699 2000 5932.9244 + 44000 2.3442041 2000 5755.296 + 45000 2.4697527 2000 5511.622 + 46000 2.6055398 2000 5332.3171 + 47000 2.7455054 2000 5162.4926 + 48000 2.8851384 2000 5044.5764 + 49000 3.0239861 2000 4901.1141 + 50000 3.1614979 2000 4731.1949 + 51000 3.2810383 2000 4575.418 + 52000 3.4070575 2000 4428.9425 + 53000 3.5378444 2000 4291.7282 + 54000 3.6714875 2000 4154.1885 + 55000 3.8108149 2000 3994.9402 + 56000 3.9546982 2000 3855.5977 + 57000 4.0997167 2000 3672.9504 + 58000 4.2491708 2000 3435.3395 + 59000 4.408196 2000 3200.7379 + 60000 4.5700117 2000 2986.5411 + 61000 4.723306 2000 2747.3628 + 62000 4.878128 2000 2542.0805 + 63000 5.0341944 2000 2336.7687 + 64000 5.1923913 2000 2151.6388 + 65000 5.3556896 2000 1933.6773 + 66000 5.5238885 2000 1699.0747 + 67000 5.6948336 2000 1467.7209 + 68000 5.8690421 2000 1227.3577 + 69000 6.0509636 2000 1016.2766 + 70000 6.2387022 2000 812.90843 + 71000 6.4073364 2000 632.88108 + 72000 6.577617 2000 470.67731 + 73000 6.7470437 2000 360.47748 + 74000 6.9135965 2000 286.10584 + 75000 7.0795553 2000 229.70386 + 76000 7.2433614 2000 179.62654 + 77000 7.4108991 2000 142.40417 + 78000 7.5787629 2000 113.55745 + 79000 7.7455158 2000 93.787669 + 80000 7.9119881 2000 80.646319 + 81000 8.0788298 2000 70.944319 + 82000 8.2481597 2000 59.2275 + 83000 8.4164166 2000 49.633808 + 84000 8.5904585 2000 42.882698 + 85000 8.768017 2000 36.841824 + 86000 8.9516342 2000 31.776681 + 87000 9.1361653 2000 28.25076 + 88000 9.3230302 2000 25.228966 + 89000 9.5111334 2000 22.593627 + 90000 9.7013966 2000 21.15796 + 91000 9.8899455 2000 19.941629 + 92000 10.082329 2000 18.375654 + 93000 10.276769 2000 17.056701 + 94000 10.474742 2000 16.192511 + 95000 10.674727 2000 15.572922 + 96000 10.874807 2000 14.827788 + 97000 11.075291 2000 13.919613 + 98000 11.275072 2000 13.19525 + 99000 11.475537 2000 11.993376 + 100000 11.677999 2000 11.258787 + 101000 11.88024 2000 10.641688 + 102000 12.084353 2000 10.430435 + 103000 12.288658 2000 9.518069 + 104000 12.4935 2000 9.1332086 + 105000 12.70028 2000 9.2151611 + 106000 12.908347 2000 9.0035132 + 107000 13.116082 2000 8.7835861 + 108000 13.324126 2000 8.5124479 + 109000 13.53208 2000 8.2975453 + 110000 13.740687 2000 8.3483043 + 111000 13.948107 2000 8.4658572 + 112000 14.156079 2000 8.4771784 + 113000 14.364341 2000 7.8937975 + 114000 14.574123 2000 7.2472953 + 115000 14.783651 2000 6.5812074 + 116000 14.99421 2000 5.5651566 + 117000 15.204441 2000 5.3015807 + 118000 15.415336 2000 5.0133941 + 119000 15.625609 2000 4.8746036 + 120000 15.836675 2000 4.9133073 + 121000 16.047261 2000 4.3337392 + 122000 16.257951 2000 4.3374836 + 123000 16.468869 2000 4.3721818 + 124000 16.680533 2000 4.3894508 + 125000 16.890783 2000 4.1811774 + 126000 17.103698 2000 4.3011002 + 127000 17.315003 2000 4.442228 + 128000 17.526696 2000 4.6170394 + 129000 17.738415 2000 4.8184318 + 130000 17.952565 2000 4.8442096 + 131000 18.165389 2000 4.9668117 + 132000 18.378094 2000 4.8364562 + 133000 18.592482 2000 4.6658645 + 134000 18.804443 2000 4.5758487 + 135000 19.016578 2000 4.7251949 + 136000 19.230118 2000 4.5846492 + 137000 19.443202 2000 4.7565986 + 138000 19.656431 2000 4.8186623 + 139000 19.867627 2000 4.6571647 + 140000 20.080227 2000 4.0730143 + 141000 20.292696 2000 4.0605542 + 142000 20.503397 2000 4.1457179 + 143000 20.714516 2000 4.3418042 + 144000 20.925902 2000 4.0323813 + 145000 21.139161 2000 3.8064958 + 146000 21.352466 2000 3.1802044 + 147000 21.564201 2000 2.7947641 + 148000 21.772853 2000 2.7384164 + 149000 21.983847 2000 2.7428829 + 150000 22.196524 2000 2.7802186 + 151000 22.408229 2000 2.6703451 + 152000 22.619074 2000 2.3357647 + 153000 22.829739 2000 1.9855305 + 154000 23.039835 2000 1.9442713 + 155000 23.252204 2000 1.7348027 + 156000 23.464375 2000 1.5699942 + 157000 23.677869 2000 1.5224944 + 158000 23.888064 2000 1.4850914 + 159000 24.099703 2000 1.4461048 + 160000 24.312523 2000 1.3759525 + 161000 24.522295 2000 0.83754463 + 162000 24.733904 2000 0.7952922 + 163000 24.944962 2000 0.69670143 + 164000 25.155399 2000 0.66253723 + 165000 25.36618 2000 0.64602969 + 166000 25.576713 2000 0.60229858 + 167000 25.788559 2000 0.5757589 + 168000 25.998455 2000 0.5996023 + 169000 26.209944 2000 0.62130448 + 170000 26.420855 2000 0.63888277 +Loop time of 26.4209 on 4 procs for 150000 steps with 2000 atoms + +97.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.6691 | 8.9481 | 11.368 | 85.5 | 33.87 +Neigh | 0.087705 | 0.14369 | 0.18343 | 9.2 | 0.54 +Comm | 1.9172 | 3.5612 | 4.2565 | 50.7 | 13.48 +Output | 0.0045151 | 0.0090615 | 0.016477 | 4.7 | 0.03 +Modify | 5.4247 | 7.6604 | 9.1464 | 49.8 | 28.99 +Other | | 6.099 | | | 23.08 + +Nlocal: 500 ave 538 max 419 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Nghost: 445.5 ave 688 max 200 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 4500.25 ave 5610 max 3443 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 18001 +Ave neighs/atom = 9.0005 +Neighbor list builds = 362 +Dangerous builds = 0 + +# remove "plug" - need to redefine cylinder region & union + +region cylreg delete +region hopreg delete +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 + +region hopreg union 2 cylreg conereg + +unfix hopper3 +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +run 100000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 12.34 | 12.53 | 12.68 Mbytes + Step CPU Atoms KinEng + 170000 0 2000 0.63888277 + 171000 0.21222344 2000 1.4139245 + 172000 0.42521156 2000 2.2400138 + 173000 0.63924412 2000 3.8034979 + 174000 0.85157975 2000 6.116727 + 175000 1.065247 2000 8.9536458 + 176000 1.2785495 2000 12.74348 + 177000 1.4916668 2000 17.410816 + 178000 1.7042214 2000 22.879174 + 179000 1.9186225 2000 28.966022 + 180000 2.1345716 2000 35.449239 + 181000 2.3486488 2000 42.694882 + 182000 2.5624316 2000 50.913279 + 183000 2.7760261 2000 60.098465 + 184000 2.9883219 2000 70.133474 + 185000 3.2007559 2000 80.950013 + 186000 3.4107595 2000 92.495525 + 187000 3.6204368 2000 104.83034 + 188000 3.8298085 2000 118.04659 + 189000 4.0383423 2000 132.7403 + 190000 4.2477798 2000 148.31955 + 191000 4.4421194 2000 164.26321 + 192000 4.6373112 2000 180.6933 + 193000 4.829991 2000 197.72012 + 194000 5.02323 2000 215.43637 + 195000 5.2162947 2000 234.29738 + 196000 5.4075928 2000 254.03407 + 197000 5.5974162 2000 274.58626 + 198000 5.7869821 2000 296.88915 + 199000 5.976701 2000 320.45001 + 200000 6.1650648 2000 344.75891 + 201000 6.3509022 2000 370.14016 + 202000 6.5363704 2000 395.72827 + 203000 6.7222457 2000 420.42026 + 204000 6.9107246 2000 446.08079 + 205000 7.0996055 2000 473.62963 + 206000 7.2878276 2000 501.05693 + 207000 7.4753237 2000 530.40427 + 208000 7.6643827 2000 560.62015 + 209000 7.8553563 2000 593.00113 + 210000 8.0454619 2000 626.36661 + 211000 8.2342734 2000 661.34861 + 212000 8.4248464 2000 697.41001 + 213000 8.6166264 2000 735.12299 + 214000 8.8061303 2000 773.89126 + 215000 8.9932827 2000 813.83268 + 216000 9.1797117 2000 854.63669 + 217000 9.3642361 2000 896.59089 + 218000 9.5486397 2000 938.70251 + 219000 9.7300675 2000 982.10773 + 220000 9.9142511 2000 1025.2953 + 221000 10.098593 2000 1069.8382 + 222000 10.284654 2000 1115.4449 + 223000 10.47145 2000 1161.6742 + 224000 10.656994 2000 1211.289 + 225000 10.839264 2000 1262.8074 + 226000 11.019273 2000 1316.6353 + 227000 11.198463 2000 1370.7434 +WARNING: Lost atoms: original 2000 current 1991 (../thermo.cpp:499) + 228000 11.377846 1991 1382.0924 + 229000 11.557302 1986 1407.1543 + 230000 11.737106 1975 1415.708 + 231000 11.915389 1968 1430.6498 + 232000 12.095672 1957 1421.0352 + 233000 12.275267 1939 1376.0322 + 234000 12.452526 1925 1350.1292 + 235000 12.629207 1912 1337.0529 + 236000 12.80204 1893 1273.2219 + 237000 12.975817 1879 1207.0473 + 238000 13.152228 1861 1132.0109 + 239000 13.331267 1846 1083.1042 + 240000 13.510046 1826 1004.3265 + 241000 13.67647 1819 989.36186 + 242000 13.842216 1812 983.26132 + 243000 14.006163 1805 985.79932 + 244000 14.168208 1794 936.34844 + 245000 14.331979 1784 889.17423 + 246000 14.495868 1770 846.65018 + 247000 14.662081 1753 751.16306 + 248000 14.830163 1740 709.23095 + 249000 14.999432 1732 687.61586 + 250000 15.166285 1721 638.82967 + 251000 15.331363 1714 618.71543 + 252000 15.493524 1709 611.25444 + 253000 15.651829 1705 606.6846 + 254000 15.809586 1702 601.7236 + 255000 15.966097 1697 575.97244 + 256000 16.12731 1695 577.1712 + 257000 16.292272 1691 576.93668 + 258000 16.460463 1688 586.63687 + 259000 16.628863 1686 581.52487 + 260000 16.797813 1682 566.49544 + 261000 16.95041 1681 586.18628 + 262000 17.101549 1678 582.11927 + 263000 17.251379 1675 589.96041 + 264000 17.403824 1672 577.55581 + 265000 17.556094 1669 570.45998 + 266000 17.710318 1666 574.0576 + 267000 17.865801 1662 578.07385 + 268000 18.019798 1660 587.65705 + 269000 18.177178 1657 584.43358 + 270000 18.332227 1654 591.22601 +Loop time of 18.3323 on 4 procs for 100000 steps with 1654 atoms + +96.2% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.7775 | 6.3596 | 9.2369 | 92.3 | 34.69 +Neigh | 0.088842 | 0.10453 | 0.12331 | 4.2 | 0.57 +Comm | 1.1938 | 2.7006 | 3.3247 | 53.6 | 14.73 +Output | 0.0013814 | 0.0063655 | 0.013334 | 5.5 | 0.03 +Modify | 4.3454 | 4.8952 | 5.3813 | 20.7 | 26.70 +Other | | 4.266 | | | 23.27 + +Nlocal: 413.5 ave 429 max 408 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 408.25 ave 653 max 182 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 3486.25 ave 4367 max 2213 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 13945 +Ave neighs/atom = 8.4310762 +Neighbor list builds = 227 +Dangerous builds = 0 +Total wall time: 0:00:47 diff --git a/examples/granregion/log.27Jun24.granregion.mixer.g++.1 b/examples/granregion/log.27Jun24.granregion.mixer.g++.1 new file mode 100644 index 0000000000..712e0fa23a --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.mixer.g++.1 @@ -0,0 +1,642 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +variable name string mixer + +thermo_modify flush yes +variable seed equal 14314 + +############################################### +# Particle parameters +################################################ + +variable rlo equal 0.3 +variable rhi equal 0.6 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.3 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.6 +variable skin equal ${rhi} +variable skin equal 0.6 + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable kn equal 10^5 +variable kt equal 0.2*${kn} +variable kt equal 0.2*100000 + +variable gravity equal 1.0 +variable density equal 1.0 + +variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 +variable a equal (-2.0*log(${coeffRes})/PI)^2 +variable a equal (-2.0*log(0.1)/PI)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 806.699778405191*0.5 + +variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) + +variable dt equal ${tcol}*0.02 +variable dt equal 0.00236257621510454*0.02 +timestep ${dt} +timestep 4.72515243020908e-05 + +############################################### + +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton on +atom_style sphere + +boundary p p f + +region boxreg block 0 20 0 20 0 20 +create_box 1 boxreg +Created orthogonal box = (0 0 0) to (20 20 20) + 1 by 1 by 1 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 +pair_coeff * * + +neighbor ${skin} multi +neighbor 0.6 multi +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Balancing ... +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 = 0 + ghost atom cutoff = 0 + binsize = 20, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton on, size, history + pair build: half/size/multi/atomonly/newton + stencil: half/multi/3d + bin: multi +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +region insreg cylinder z 10 10 8 10 18 side in units box +region cylreg cylinder z 10 10 10 0 20 side in units box + +variable theta equal (step/400000)*2*PI + +region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box +region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box + +region mixer intersect 3 cylreg b1 b2 side in + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + +fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer + +fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 + +#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke v_theta +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904) +thermo_modify flush yes lost warn + +run 200000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +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 +Particle insertion: 444 every 84653 steps, 1000 by step 169307 +Per MPI rank memory allocation (min/avg/max) = 5.861 | 5.861 | 5.861 Mbytes + Step CPU Atoms KinEng v_theta + 0 0 0 -0 0 + 1000 0.081165379 444 -0 0.015707963 + 2000 0.15754332 444 -0 0.031415927 + 3000 0.23012784 444 -0 0.04712389 + 4000 0.30324079 444 -0 0.062831853 + 5000 0.37566627 444 -0 0.078539816 + 6000 0.4478183 444 -0 0.09424778 + 7000 0.52130598 444 -0 0.10995574 + 8000 0.59583276 444 -0 0.12566371 + 9000 0.67333641 444 -0 0.14137167 + 10000 0.75133989 444 -0 0.15707963 + 11000 0.88621821 444 -0 0.1727876 + 12000 0.96223543 444 -0 0.18849556 + 13000 1.0406719 444 -0 0.20420352 + 14000 1.1209824 444 -0 0.21991149 + 15000 1.2017612 444 -0 0.23561945 + 16000 1.2818653 444 -0 0.25132741 + 17000 1.36192 444 -0 0.26703538 + 18000 1.4377702 444 -0 0.28274334 + 19000 1.5144381 444 -0 0.2984513 + 20000 1.5913902 444 -0 0.31415927 + 21000 1.6673472 444 -0 0.32986723 + 22000 1.7434481 444 -0 0.34557519 + 23000 1.8190585 444 -0 0.36128316 + 24000 1.8962389 444 -0 0.37699112 + 25000 1.9736636 444 -0 0.39269908 + 26000 2.0534547 444 -0 0.40840704 + 27000 2.1298466 444 -0 0.42411501 + 28000 2.206882 444 -0 0.43982297 + 29000 2.2836177 444 -0 0.45553093 + 30000 2.4525793 444 -0 0.4712389 + 31000 2.528444 444 -0 0.48694686 + 32000 2.6062516 444 -0 0.50265482 + 33000 2.6838811 444 -0 0.51836279 + 34000 2.7618967 444 -0 0.53407075 + 35000 3.1234167 444 -0 0.54977871 + 36000 3.1992217 444 -0 0.56548668 + 37000 3.2744137 444 -0 0.58119464 + 38000 3.3504088 444 -0 0.5969026 + 39000 3.4259728 444 -0 0.61261057 + 40000 3.5020768 444 -0 0.62831853 + 41000 3.5794542 444 -0 0.64402649 + 42000 3.657433 444 -0 0.65973446 + 43000 3.7353763 444 -0 0.67544242 + 44000 3.8131676 444 -0 0.69115038 + 45000 3.8924163 444 -0 0.70685835 + 46000 3.973914 444 -0 0.72256631 + 47000 4.0525907 444 -0 0.73827427 + 48000 4.131257 444 -0 0.75398224 + 49000 4.2096226 444 -0 0.7696902 + 50000 4.2879179 444 -0 0.78539816 + 51000 4.3673368 444 -0 0.80110613 + 52000 4.4496186 444 -0 0.81681409 + 53000 4.5285675 444 -0 0.83252205 + 54000 4.6132205 444 -0 0.84823002 + 55000 4.6992461 444 -0 0.86393798 + 56000 4.7864008 444 -0 0.87964594 + 57000 4.8715403 444 -0 0.89535391 + 58000 4.9547161 444 -0 0.91106187 + 59000 5.0403186 444 -0 0.92676983 + 60000 5.123722 444 -0 0.9424778 + 61000 5.2068168 444 -0 0.95818576 + 62000 5.2899206 444 -0 0.97389372 + 63000 5.3725203 444 -0 0.98960169 + 64000 5.4561614 444 -0 1.0053096 + 65000 5.5399537 444 -0 1.0210176 + 66000 5.6233183 444 -0 1.0367256 + 67000 5.7075311 444 -0 1.0524335 + 68000 5.7921332 444 -0 1.0681415 + 69000 5.8772289 444 -0 1.0838495 + 70000 5.9626083 444 -0 1.0995574 + 71000 6.0468013 444 -0 1.1152654 + 72000 6.1325358 444 -0 1.1309734 + 73000 6.217391 444 -0 1.1466813 + 74000 6.3029286 444 -0 1.1623893 + 75000 6.3892387 444 -0 1.1780972 + 76000 6.4757637 444 -0 1.1938052 + 77000 6.5633899 444 -0 1.2095132 + 78000 6.6494516 444 -0 1.2252211 + 79000 6.7363426 444 -0 1.2409291 + 80000 6.8243808 444 -0 1.2566371 + 81000 6.9120999 444 -0 1.272345 + 82000 7.0004402 444 -0 1.288053 + 83000 7.0882632 444 -0 1.303761 + 84000 7.176153 444 -0 1.3194689 + 85000 7.2980017 888 -0 1.3351769 + 86000 7.4665034 888 -0 1.3508848 + 87000 7.634481 888 -0 1.3665928 + 88000 7.8021372 888 -0 1.3823008 + 89000 7.9705032 888 -0 1.3980087 + 90000 8.1395213 888 -0 1.4137167 + 91000 8.3093436 888 -0 1.4294247 + 92000 8.4791404 888 -0 1.4451326 + 93000 8.6448257 888 -0 1.4608406 + 94000 8.8096695 888 -0 1.4765485 + 95000 8.9806056 888 -0 1.4922565 + 96000 9.1479017 888 -0 1.5079645 + 97000 9.3159102 888 -0 1.5236724 + 98000 9.4817887 888 -0 1.5393804 + 99000 9.6484134 888 -0 1.5550884 + 100000 9.8145145 888 -0 1.5707963 + 101000 9.9833565 888 -0 1.5865043 + 102000 10.153126 888 -0 1.6022123 + 103000 10.32344 888 -0 1.6179202 + 104000 10.493544 888 -0 1.6336282 + 105000 10.663787 888 -0 1.6493361 + 106000 10.834335 888 -0 1.6650441 + 107000 11.004695 888 -0 1.6807521 + 108000 11.175239 888 -0 1.69646 + 109000 11.350053 888 -0 1.712168 + 110000 11.525953 888 -0 1.727876 + 111000 11.702706 888 -0 1.7435839 + 112000 11.880308 888 -0 1.7592919 + 113000 12.058561 888 -0 1.7749998 + 114000 12.236372 888 -0 1.7907078 + 115000 12.414617 888 -0 1.8064158 + 116000 12.592501 888 -0 1.8221237 + 117000 12.770926 888 -0 1.8378317 + 118000 12.949072 888 -0 1.8535397 + 119000 13.128801 888 -0 1.8692476 + 120000 13.311101 888 -0 1.8849556 + 121000 13.489781 888 -0 1.9006636 + 122000 13.669833 888 -0 1.9163715 + 123000 13.85109 888 -0 1.9320795 + 124000 14.032358 888 -0 1.9477874 + 125000 14.213661 888 -0 1.9634954 + 126000 14.393846 888 -0 1.9792034 + 127000 14.574645 888 -0 1.9949113 + 128000 14.755261 888 -0 2.0106193 + 129000 14.939145 888 -0 2.0263273 + 130000 15.123073 888 -0 2.0420352 + 131000 15.303459 888 -0 2.0577432 + 132000 15.484755 888 -0 2.0734512 + 133000 15.665288 888 -0 2.0891591 + 134000 15.845779 888 -0 2.1048671 + 135000 16.026283 888 -0 2.120575 + 136000 16.20857 888 -0 2.136283 + 137000 16.39054 888 -0 2.151991 + 138000 16.574105 888 -0 2.1676989 + 139000 16.758949 888 -0 2.1834069 + 140000 16.943594 888 -0 2.1991149 + 141000 17.127119 888 -0 2.2148228 + 142000 17.311688 888 -0 2.2305308 + 143000 17.498924 888 -0 2.2462387 + 144000 17.68621 888 -0 2.2619467 + 145000 17.873463 888 -0 2.2776547 + 146000 18.061679 888 -0 2.2933626 + 147000 18.248264 888 -0 2.3090706 + 148000 18.434172 888 -0 2.3247786 + 149000 18.620894 888 -0 2.3404865 + 150000 18.807222 888 -0 2.3561945 + 151000 18.993959 888 -0 2.3719025 + 152000 19.183597 888 -0 2.3876104 + 153000 19.372979 888 -0 2.4033184 + 154000 19.560741 888 -0 2.4190263 + 155000 19.760386 888 -0 2.4347343 + 156000 19.968774 888 -0 2.4504423 + 157000 20.179252 888 -0 2.4661502 + 158000 20.388599 888 -0 2.4818582 + 159000 20.598976 888 -0 2.4975662 + 160000 20.80891 888 -0 2.5132741 + 161000 21.026202 888 -0 2.5289821 + 162000 21.239367 888 -0 2.54469 + 163000 21.452486 888 -0 2.560398 + 164000 21.665343 888 -0 2.576106 + 165000 21.879421 888 -0 2.5918139 + 166000 22.093404 888 -0 2.6075219 + 167000 22.307097 888 -0 2.6232299 + 168000 22.521133 888 -0 2.6389378 + 169000 22.735535 888 -0 2.6546458 + 170000 22.968021 1000 -0 2.6703538 + 171000 23.205371 1000 -0 2.6860617 + 172000 23.44698 1000 -0 2.7017697 + 173000 23.689107 1000 -0 2.7174776 + 174000 23.930244 1000 -0 2.7331856 + 175000 24.168568 1000 -0 2.7488936 + 176000 24.405774 1000 -0 2.7646015 + 177000 24.645769 1000 -0 2.7803095 + 178000 24.886311 1000 -0 2.7960175 + 179000 25.129675 1000 -0 2.8117254 + 180000 25.375354 1000 -0 2.8274334 + 181000 25.620074 1000 -0 2.8431414 + 182000 25.867063 1000 -0 2.8588493 + 183000 26.111737 1000 -0 2.8745573 + 184000 26.356693 1000 -0 2.8902652 + 185000 26.601965 1000 -0 2.9059732 + 186000 26.847594 1000 -0 2.9216812 + 187000 27.09479 1000 -0 2.9373891 + 188000 27.343645 1000 -0 2.9530971 + 189000 27.593252 1000 -0 2.9688051 + 190000 27.84598 1000 -0 2.984513 + 191000 28.097785 1000 -0 3.000221 + 192000 28.347653 1000 -0 3.0159289 + 193000 28.588968 1000 -0 3.0316369 + 194000 28.82728 1000 -0 3.0473449 + 195000 29.066565 1000 -0 3.0630528 + 196000 29.309153 1000 -0 3.0787608 + 197000 29.894236 1000 -0 3.0944688 + 198000 30.138713 1000 -0 3.1101767 + 199000 30.381879 1000 -0 3.1258847 + 200000 30.627512 1000 -0 3.1415927 +Loop time of 30.6275 on 1 procs for 200000 steps with 1000 atoms + +Performance: 26659.225 tau/day, 6530.072 timesteps/s, 6.530 Matom-step/s +97.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.4017 | 2.4017 | 2.4017 | 0.0 | 7.84 +Neigh | 0.038916 | 0.038916 | 0.038916 | 0.0 | 0.13 +Comm | 0.35872 | 0.35872 | 0.35872 | 0.0 | 1.17 +Output | 0.78641 | 0.78641 | 0.78641 | 0.0 | 2.57 +Modify | 26.719 | 26.719 | 26.719 | 0.0 | 87.24 +Other | | 0.3225 | | | 1.05 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 186 ave 186 max 186 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3782 ave 3782 max 3782 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3782 +Ave neighs/atom = 3.782 +Neighbor list builds = 200 +Dangerous builds = 0 +unfix ins +run 200000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes + Step CPU Atoms KinEng v_theta + 200000 0 1000 1.0680935 3.1415927 + 201000 0.23768219 1000 1.0599937 3.1573006 + 202000 0.47603693 1000 1.0366355 3.1730086 + 203000 0.71459797 1000 1.0189286 3.1887165 + 204000 0.95145301 1000 1.001478 3.2044245 + 205000 1.1869146 1000 0.99637635 3.2201325 + 206000 1.4249684 1000 0.99361197 3.2358404 + 207000 1.6635344 1000 0.99529657 3.2515484 + 208000 1.8992251 1000 0.98997171 3.2672564 + 209000 2.1484862 1000 0.97666133 3.2829643 + 210000 2.4012768 1000 0.97683679 3.2986723 + 211000 2.6554877 1000 0.98150752 3.3143802 + 212000 2.9093673 1000 0.97585316 3.3300882 + 213000 3.161481 1000 0.97389688 3.3457962 + 214000 3.4184197 1000 0.96426468 3.3615041 + 215000 3.6711643 1000 0.96552353 3.3772121 + 216000 3.9243061 1000 0.97713174 3.3929201 + 217000 4.1757021 1000 0.97062546 3.408628 + 218000 4.4291788 1000 0.97111212 3.424336 + 219000 4.6819445 1000 0.97645659 3.440044 + 220000 4.9376967 1000 0.98148797 3.4557519 + 221000 5.1883947 1000 0.97386268 3.4714599 + 222000 5.4387287 1000 0.97322415 3.4871678 + 223000 5.6878448 1000 0.95781163 3.5028758 + 224000 5.9358535 1000 0.93919542 3.5185838 + 225000 6.1822635 1000 0.9313702 3.5342917 + 226000 6.4302601 1000 0.92788207 3.5499997 + 227000 6.6795172 1000 0.91026919 3.5657077 + 228000 6.9286832 1000 0.89557479 3.5814156 + 229000 7.1797845 1000 0.89173643 3.5971236 + 230000 7.432965 1000 0.89292723 3.6128316 + 231000 7.6848123 1000 0.89944536 3.6285395 + 232000 7.9361745 1000 0.89319113 3.6442475 + 233000 8.1896078 1000 0.89273543 3.6599554 + 234000 8.4447838 1000 0.87360829 3.6756634 + 235000 8.7028153 1000 0.86841591 3.6913714 + 236000 8.9582068 1000 0.86559907 3.7070793 + 237000 9.2150326 1000 0.86231762 3.7227873 + 238000 9.4701361 1000 0.85170772 3.7384953 + 239000 9.7272256 1000 0.85616849 3.7542032 + 240000 9.985268 1000 0.86809668 3.7699112 + 241000 10.243685 1000 0.88066532 3.7856191 + 242000 10.50579 1000 0.89440189 3.8013271 + 243000 10.768046 1000 0.8939512 3.8170351 + 244000 11.030389 1000 0.8963829 3.832743 + 245000 11.29267 1000 0.88074176 3.848451 + 246000 11.553505 1000 0.8733699 3.864159 + 247000 11.81124 1000 0.86130993 3.8798669 + 248000 12.068927 1000 0.86035503 3.8955749 + 249000 12.326723 1000 0.84878437 3.9112829 + 250000 12.584681 1000 0.83989297 3.9269908 + 251000 12.841147 1000 0.82781463 3.9426988 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48.444304 1000 0.76126822 6.0632738 + 387000 48.708424 1000 0.74932674 6.0789818 + 388000 48.972518 1000 0.7394025 6.0946897 + 389000 49.236663 1000 0.73446106 6.1103977 + 390000 49.502321 1000 0.73226431 6.1261057 + 391000 49.772781 1000 0.72676072 6.1418136 + 392000 50.047483 1000 0.7283395 6.1575216 + 393000 50.308297 1000 0.7289238 6.1732296 + 394000 50.564792 1000 0.72479408 6.1889375 + 395000 50.819957 1000 0.71014812 6.2046455 + 396000 51.078032 1000 0.70351995 6.2203535 + 397000 51.336319 1000 0.70221306 6.2360614 + 398000 51.593057 1000 0.70748482 6.2517694 + 399000 51.853527 1000 0.7046252 6.2674773 + 400000 52.1092 1000 0.70581734 6.2831853 +Loop time of 52.1092 on 1 procs for 200000 steps with 1000 atoms + +Performance: 15669.134 tau/day, 3838.093 timesteps/s, 3.838 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.7952 | 7.7952 | 7.7952 | 0.0 | 14.96 +Neigh | 0.062504 | 0.062504 | 0.062504 | 0.0 | 0.12 +Comm | 1.0937 | 1.0937 | 1.0937 | 0.0 | 2.10 +Output | 0.0038447 | 0.0038447 | 0.0038447 | 0.0 | 0.01 +Modify | 42.69 | 42.69 | 42.69 | 0.0 | 81.92 +Other | | 0.4642 | | | 0.89 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 285 ave 285 max 285 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5094 ave 5094 max 5094 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5094 +Ave neighs/atom = 5.094 +Neighbor list builds = 158 +Dangerous builds = 0 +Total wall time: 0:01:22 diff --git a/examples/granregion/log.27Jun24.granregion.mixer.g++.4 b/examples/granregion/log.27Jun24.granregion.mixer.g++.4 new file mode 100644 index 0000000000..f67f111bac --- /dev/null +++ b/examples/granregion/log.27Jun24.granregion.mixer.g++.4 @@ -0,0 +1,642 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +variable name string mixer + +thermo_modify flush yes +variable seed equal 14314 + +############################################### +# Particle parameters +################################################ + +variable rlo equal 0.3 +variable rhi equal 0.6 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.3 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.6 +variable skin equal ${rhi} +variable skin equal 0.6 + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable kn equal 10^5 +variable kt equal 0.2*${kn} +variable kt equal 0.2*100000 + +variable gravity equal 1.0 +variable density equal 1.0 + +variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 +variable a equal (-2.0*log(${coeffRes})/PI)^2 +variable a equal (-2.0*log(0.1)/PI)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 806.699778405191*0.5 + +variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) + +variable dt equal ${tcol}*0.02 +variable dt equal 0.00236257621510454*0.02 +timestep ${dt} +timestep 4.72515243020908e-05 + +############################################### + +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton on +atom_style sphere + +boundary p p f + +region boxreg block 0 20 0 20 0 20 +create_box 1 boxreg +Created orthogonal box = (0 0 0) to (20 20 20) + 1 by 2 by 2 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 +pair_coeff * * + +neighbor ${skin} multi +neighbor 0.6 multi +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Balancing ... +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 = 0 + ghost atom cutoff = 0 + binsize = 20, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton on, size, history + pair build: half/size/multi/atomonly/newton + stencil: half/multi/3d + bin: multi +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +region insreg cylinder z 10 10 8 10 18 side in units box +region cylreg cylinder z 10 10 10 0 20 side in units box + +variable theta equal (step/400000)*2*PI + +region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box +region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box + +region mixer intersect 3 cylreg b1 b2 side in + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + +fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer + +fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 + +#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke v_theta +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904) +thermo_modify flush yes lost warn + +run 200000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +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 +Particle insertion: 444 every 84653 steps, 1000 by step 169307 +Per MPI rank memory allocation (min/avg/max) = 5.816 | 5.816 | 5.816 Mbytes + Step CPU Atoms KinEng v_theta + 0 0 0 -0 0 + 1000 0.088111932 444 -0 0.015707963 + 2000 0.14514013 444 -0 0.031415927 + 3000 0.19901283 444 -0 0.04712389 + 4000 0.25271154 444 -0 0.062831853 + 5000 0.30627277 444 -0 0.078539816 + 6000 0.35966654 444 -0 0.09424778 + 7000 0.41280835 444 -0 0.10995574 + 8000 0.46584491 444 -0 0.12566371 + 9000 0.51843618 444 -0 0.14137167 + 10000 0.57151612 444 -0 0.15707963 + 11000 0.61192936 444 -0 0.1727876 + 12000 0.65265862 444 -0 0.18849556 + 13000 0.69377116 444 -0 0.20420352 + 14000 0.73526123 444 -0 0.21991149 + 15000 0.77783987 444 -0 0.23561945 + 16000 0.82128542 444 -0 0.25132741 + 17000 0.86603751 444 -0 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1000 -0 2.9059732 + 186000 11.543812 1000 -0 2.9216812 + 187000 11.64542 1000 -0 2.9373891 + 188000 11.74731 1000 -0 2.9530971 + 189000 11.850149 1000 -0 2.9688051 + 190000 11.952154 1000 -0 2.984513 + 191000 12.055857 1000 -0 3.000221 + 192000 12.158418 1000 -0 3.0159289 + 193000 12.261926 1000 -0 3.0316369 + 194000 12.364315 1000 -0 3.0473449 + 195000 12.466776 1000 -0 3.0630528 + 196000 12.568419 1000 -0 3.0787608 + 197000 12.670258 1000 -0 3.0944688 + 198000 12.771091 1000 -0 3.1101767 + 199000 12.873654 1000 -0 3.1258847 + 200000 12.976411 1000 -0 3.1415927 +Loop time of 12.9764 on 4 procs for 200000 steps with 1000 atoms + +Performance: 62922.248 tau/day, 15412.556 timesteps/s, 15.413 Matom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.35493 | 0.65797 | 0.98979 | 36.8 | 5.07 +Neigh | 0.0084865 | 0.011137 | 0.013852 | 2.4 | 0.09 +Comm | 3.7509 | 4.2375 | 4.7882 | 23.1 | 32.66 +Output | 0.0027947 | 0.0036594 | 0.0042822 | 0.9 | 0.03 +Modify | 5.6694 | 6.3746 | 7.0279 | 24.5 | 49.12 +Other | | 1.692 | | | 13.04 + +Nlocal: 250 ave 260 max 242 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Nghost: 279.25 ave 325 max 232 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 939.75 ave 1397 max 509 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3759 +Ave neighs/atom = 3.759 +Neighbor list builds = 201 +Dangerous builds = 0 +unfix ins +run 200000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 11.87 | 11.88 | 11.89 Mbytes + Step CPU Atoms KinEng v_theta + 200000 0 1000 1.0071568 3.1415927 + 201000 0.093433184 1000 1.0036239 3.1573006 + 202000 0.18902203 1000 0.99846844 3.1730086 + 203000 0.28432792 1000 0.98236169 3.1887165 + 204000 0.38011419 1000 0.98625572 3.2044245 + 205000 0.47468558 1000 0.9893407 3.2201325 + 206000 0.56918796 1000 1.0012123 3.2358404 + 207000 0.66393867 1000 1.0231892 3.2515484 + 208000 0.75739212 1000 1.0265912 3.2672564 + 209000 0.85184147 1000 1.0190202 3.2829643 + 210000 0.94643219 1000 1.0267754 3.2986723 + 211000 1.0419472 1000 1.0186847 3.3143802 + 212000 1.1365263 1000 1.0159848 3.3300882 + 213000 1.232359 1000 0.99326329 3.3457962 + 214000 1.3262519 1000 0.97263135 3.3615041 + 215000 1.4200243 1000 0.97246409 3.3772121 + 216000 1.5161944 1000 0.96000626 3.3929201 + 217000 1.6118944 1000 0.95730432 3.408628 + 218000 1.7110719 1000 0.95605591 3.424336 + 219000 1.8103017 1000 0.94983 3.440044 + 220000 1.9104019 1000 0.95291888 3.4557519 + 221000 2.0104337 1000 0.93612997 3.4714599 + 222000 2.1116636 1000 0.93414081 3.4871678 + 223000 2.2119333 1000 0.93321246 3.5028758 + 224000 2.3141 1000 0.93026943 3.5185838 + 225000 2.4159209 1000 0.930478 3.5342917 + 226000 2.5183511 1000 0.92909096 3.5499997 + 227000 2.6187905 1000 0.92308495 3.5657077 + 228000 2.7162318 1000 0.91075986 3.5814156 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1000 0.91365252 3.9426988 + 252000 5.2579805 1000 0.90918381 3.9584067 + 253000 5.3685628 1000 0.90612685 3.9741147 + 254000 5.4809889 1000 0.90352142 3.9898227 + 255000 5.5948165 1000 0.90421567 4.0055306 + 256000 5.7098724 1000 0.90024688 4.0212386 + 257000 5.8267005 1000 0.88540341 4.0369466 + 258000 5.9410582 1000 0.87890423 4.0526545 + 259000 6.0566794 1000 0.86833748 4.0683625 + 260000 6.1707105 1000 0.85465694 4.0840704 + 261000 6.2863098 1000 0.83941242 4.0997784 + 262000 6.4015542 1000 0.81790404 4.1154864 + 263000 6.5166913 1000 0.82284562 4.1311943 + 264000 6.6306328 1000 0.80961447 4.1469023 + 265000 6.7436467 1000 0.80567073 4.1626103 + 266000 6.855163 1000 0.79577448 4.1783182 + 267000 6.9684761 1000 0.78489106 4.1940262 + 268000 7.0840143 1000 0.77348757 4.2097342 + 269000 7.1995596 1000 0.76606696 4.2254421 + 270000 7.3149459 1000 0.7649744 4.2411501 + 271000 7.4296104 1000 0.76050309 4.256858 + 272000 7.545919 1000 0.75378759 4.272566 + 273000 7.6616623 1000 0.75633811 4.288274 + 274000 7.7787912 1000 0.75703106 4.3039819 + 275000 7.8956703 1000 0.75227453 4.3196899 + 276000 8.0137649 1000 0.76003902 4.3353979 + 277000 8.1334933 1000 0.76274661 4.3511058 + 278000 8.2489616 1000 0.75888482 4.3668138 + 279000 8.3645369 1000 0.75071875 4.3825218 + 280000 8.4781847 1000 0.75454927 4.3982297 + 281000 8.5925071 1000 0.75617824 4.4139377 + 282000 8.7079255 1000 0.75230835 4.4296456 + 283000 8.8225434 1000 0.75417571 4.4453536 + 284000 8.9358224 1000 0.74559345 4.4610616 + 285000 9.0494588 1000 0.73274661 4.4767695 + 286000 9.1624226 1000 0.72385193 4.4924775 + 287000 9.2738683 1000 0.72398899 4.5081855 + 288000 9.3858476 1000 0.72009027 4.5238934 + 289000 9.496472 1000 0.72026686 4.5396014 + 290000 9.6064673 1000 0.72330145 4.5553093 + 291000 9.7157088 1000 0.71630656 4.5710173 + 292000 9.8251432 1000 0.71089192 4.5867253 + 293000 9.9340203 1000 0.70584923 4.6024332 + 294000 10.041427 1000 0.71350398 4.6181412 + 295000 10.150066 1000 0.72781836 4.6338492 + 296000 10.258912 1000 0.72285512 4.6495571 + 297000 10.368299 1000 0.71649517 4.6652651 + 298000 10.480058 1000 0.71132209 4.6809731 + 299000 10.592962 1000 0.73602072 4.696681 + 300000 10.706549 1000 0.74400837 4.712389 + 301000 10.818871 1000 0.76618562 4.7280969 + 302000 10.930873 1000 0.77476041 4.7438049 + 303000 11.040635 1000 0.77124283 4.7595129 + 304000 11.150729 1000 0.7625748 4.7752208 + 305000 11.260184 1000 0.74979361 4.7909288 + 306000 11.36913 1000 0.74515733 4.8066368 + 307000 11.477137 1000 0.74302741 4.8223447 + 308000 11.584107 1000 0.73732959 4.8380527 + 309000 11.692852 1000 0.73368237 4.8537606 + 310000 11.800777 1000 0.72374292 4.8694686 + 311000 11.906901 1000 0.72107784 4.8851766 + 312000 12.015001 1000 0.72944426 4.9008845 + 313000 12.122634 1000 0.73958637 4.9165925 + 314000 12.231473 1000 0.75160847 4.9323005 + 315000 12.343728 1000 0.74419683 4.9480084 + 316000 12.455114 1000 0.74652593 4.9637164 + 317000 12.564048 1000 0.74933482 4.9794244 + 318000 12.672355 1000 0.74200509 4.9951323 + 319000 12.778931 1000 0.7346024 5.0108403 + 320000 12.886067 1000 0.72806145 5.0265482 + 321000 12.993743 1000 0.72147888 5.0422562 + 322000 13.101955 1000 0.71460041 5.0579642 + 323000 13.212177 1000 0.70255075 5.0736721 + 324000 13.322528 1000 0.70640327 5.0893801 + 325000 13.435038 1000 0.70643428 5.1050881 + 326000 13.545443 1000 0.69751794 5.120796 + 327000 13.657538 1000 0.69035108 5.136504 + 328000 13.770475 1000 0.68068243 5.152212 + 329000 13.883136 1000 0.69123492 5.1679199 + 330000 13.995043 1000 0.70326515 5.1836279 + 331000 14.109604 1000 0.70551726 5.1993358 + 332000 14.222995 1000 0.70514444 5.2150438 + 333000 14.336604 1000 0.71102045 5.2307518 + 334000 14.44933 1000 0.71336747 5.2464597 + 335000 14.56056 1000 0.70816388 5.2621677 + 336000 14.67143 1000 0.69502472 5.2778757 + 337000 14.783295 1000 0.69314289 5.2935836 + 338000 14.893816 1000 0.68565794 5.3092916 + 339000 15.005631 1000 0.67268053 5.3249995 + 340000 15.119406 1000 0.68313196 5.3407075 + 341000 15.233786 1000 0.68782815 5.3564155 + 342000 15.349691 1000 0.6989326 5.3721234 + 343000 15.466599 1000 0.694926 5.3878314 + 344000 15.583585 1000 0.7006474 5.4035394 + 345000 15.702299 1000 0.70783177 5.4192473 + 346000 15.819367 1000 0.71334276 5.4349553 + 347000 15.935892 1000 0.72917419 5.4506633 + 348000 16.051074 1000 0.74315705 5.4663712 + 349000 16.165316 1000 0.76731311 5.4820792 + 350000 16.281794 1000 0.79761434 5.4977871 + 351000 16.397615 1000 0.80447724 5.5134951 + 352000 16.514271 1000 0.80118728 5.5292031 + 353000 16.632427 1000 0.77990459 5.544911 + 354000 16.750052 1000 0.76453299 5.560619 + 355000 16.868875 1000 0.76538392 5.576327 + 356000 16.985762 1000 0.76310698 5.5920349 + 357000 17.103471 1000 0.75897095 5.6077429 + 358000 17.223037 1000 0.75071115 5.6234508 + 359000 17.340073 1000 0.74034801 5.6391588 + 360000 17.457867 1000 0.72671924 5.6548668 + 361000 17.57503 1000 0.72111017 5.6705747 + 362000 17.69138 1000 0.71875181 5.6862827 + 363000 17.808661 1000 0.71469706 5.7019907 + 364000 17.925895 1000 0.70470493 5.7176986 + 365000 18.042976 1000 0.70863047 5.7334066 + 366000 18.162079 1000 0.70850561 5.7491146 + 367000 18.283911 1000 0.71413452 5.7648225 + 368000 18.407692 1000 0.71314184 5.7805305 + 369000 18.53068 1000 0.71309549 5.7962384 + 370000 18.652767 1000 0.71132937 5.8119464 + 371000 18.772131 1000 0.70788039 5.8276544 + 372000 18.892439 1000 0.71780071 5.8433623 + 373000 19.012886 1000 0.72352571 5.8590703 + 374000 19.132857 1000 0.71723739 5.8747783 + 375000 19.25312 1000 0.71556941 5.8904862 + 376000 19.372783 1000 0.70935312 5.9061942 + 377000 19.493215 1000 0.71551157 5.9219022 + 378000 19.614604 1000 0.7235163 5.9376101 + 379000 19.735704 1000 0.73896421 5.9533181 + 380000 19.856219 1000 0.74906169 5.969026 + 381000 19.974782 1000 0.75303336 5.984734 + 382000 20.093831 1000 0.75359492 6.000442 + 383000 20.213075 1000 0.75579354 6.0161499 + 384000 20.334366 1000 0.75178368 6.0318579 + 385000 20.455027 1000 0.74412159 6.0475659 + 386000 20.574847 1000 0.7360955 6.0632738 + 387000 20.691183 1000 0.73461103 6.0789818 + 388000 20.80664 1000 0.72496617 6.0946897 + 389000 20.92229 1000 0.7219047 6.1103977 + 390000 21.037387 1000 0.71837013 6.1261057 + 391000 21.152412 1000 0.71495923 6.1418136 + 392000 21.267451 1000 0.71436707 6.1575216 + 393000 21.382024 1000 0.71447834 6.1732296 + 394000 21.496952 1000 0.71334298 6.1889375 + 395000 21.611699 1000 0.71510229 6.2046455 + 396000 21.726328 1000 0.7121714 6.2203535 + 397000 21.840614 1000 0.70818894 6.2360614 + 398000 21.955122 1000 0.70059455 6.2517694 + 399000 22.068714 1000 0.69960089 6.2674773 + 400000 22.182962 1000 0.70261998 6.2831853 +Loop time of 22.183 on 4 procs for 200000 steps with 1000 atoms + +Performance: 36807.772 tau/day, 9015.918 timesteps/s, 9.016 Matom-step/s +95.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1609 | 2.0592 | 2.957 | 61.9 | 9.28 +Neigh | 0.013526 | 0.018287 | 0.022861 | 3.3 | 0.08 +Comm | 7.707 | 8.9501 | 10.214 | 41.1 | 40.35 +Output | 0.0027437 | 0.0039021 | 0.0045769 | 1.1 | 0.02 +Modify | 7.9431 | 9.4082 | 10.711 | 40.5 | 42.41 +Other | | 1.743 | | | 7.86 + +Nlocal: 250 ave 258 max 241 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Nghost: 412 ave 492 max 332 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1258.5 ave 1588 max 953 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 5034 +Ave neighs/atom = 5.034 +Neighbor list builds = 159 +Dangerous builds = 0 +Total wall time: 0:00:35 diff --git a/examples/granular/log.28Mar23.pour.drum.g++.1 b/examples/granular/log.27Jun24.pour.drum.g++.1 similarity index 75% rename from examples/granular/log.28Mar23.pour.drum.g++.1 rename to examples/granular/log.27Jun24.pour.drum.g++.1 index 4d6744101a..b634481bb3 100644 --- a/examples/granular/log.28Mar23.pour.drum.g++.1 +++ b/examples/granular/log.27Jun24.pour.drum.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (28 Mar 2023 - Development) +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) # pour two types of particles (cohesive and non-cohesive) into cylinder # 'turn' cylinder by changing direction of gravity, then rotate it. # This simulates a rotating drum powder characterization experiment. @@ -92,13 +92,11 @@ fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 ${dhi} de fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 9396 every 490 steps, 2000 by step 1 fix ins2 all pour 2000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 9396 every 490 steps, 2000 by step 1 comm_modify vel yes @@ -126,6 +124,8 @@ dynamic group delgroup defined run 2000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 9396 every 2449 steps, 2000 by step 1 +Particle insertion: 9396 every 2449 steps, 2000 by step 1 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -135,7 +135,7 @@ Neighbor list info ... 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history - pair build: half/size/bin/newton + pair build: half/size/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.95 | 15.95 | 15.95 Mbytes @@ -161,20 +161,20 @@ Per MPI rank memory allocation (min/avg/max) = 15.95 | 15.95 | 15.95 Mbytes 1800 4000 -0 0 1900 4000 -0 0 2000 4000 -0 0 -Loop time of 2.86367 on 1 procs for 2000 steps with 4000 atoms +Loop time of 2.46916 on 1 procs for 2000 steps with 4000 atoms -Performance: 60342.153 tau/day, 698.405 timesteps/s, 2.794 Matom-step/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 69983.324 tau/day, 809.992 timesteps/s, 3.240 Matom-step/s +99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.36474 | 0.36474 | 0.36474 | 0.0 | 12.74 -Neigh | 1.0694 | 1.0694 | 1.0694 | 0.0 | 37.35 -Comm | 0.043549 | 0.043549 | 0.043549 | 0.0 | 1.52 -Output | 0.00054587 | 0.00054587 | 0.00054587 | 0.0 | 0.02 -Modify | 1.3281 | 1.3281 | 1.3281 | 0.0 | 46.38 -Other | | 0.05731 | | | 2.00 +Pair | 0.32379 | 0.32379 | 0.32379 | 0.0 | 13.11 +Neigh | 0.98775 | 0.98775 | 0.98775 | 0.0 | 40.00 +Comm | 0.03762 | 0.03762 | 0.03762 | 0.0 | 1.52 +Output | 0.0004273 | 0.0004273 | 0.0004273 | 0.0 | 0.02 +Modify | 1.0824 | 1.0824 | 1.0824 | 0.0 | 43.84 +Other | | 0.03719 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -213,60 +213,60 @@ Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 22.3 | 22.3 | 22.3 Mbytes Step Atoms KinEng v_theta 2000 4000 59.748184 0 - 2100 4000 47.337202 0.031415927 - 2200 4000 33.303567 0.062831853 - 2300 4000 24.246806 0.09424778 - 2400 4000 17.165844 0.12566371 - 2500 4000 18.415922 0.15707963 - 2600 4000 17.3084 0.18849556 - 2700 4000 15.985202 0.21991149 - 2800 4000 14.084599 0.25132741 - 2900 4000 11.526622 0.28274334 - 3000 4000 8.9364793 0.31415927 - 3100 4000 6.844209 0.34557519 - 3200 4000 5.8243926 0.37699112 - 3300 4000 5.5616671 0.40840704 - 3400 4000 5.7219459 0.43982297 - 3500 4000 6.2482952 0.4712389 - 3600 4000 6.396804 0.50265482 - 3700 4000 6.6017236 0.53407075 - 3800 4000 6.684913 0.56548668 - 3900 4000 6.5988588 0.5969026 - 4000 4000 6.4839456 0.62831853 - 4100 4000 6.104233 0.65973446 - 4200 4000 5.6021757 0.69115038 - 4300 4000 4.9670639 0.72256631 - 4400 4000 4.3298233 0.75398224 - 4500 4000 3.8833884 0.78539816 - 4600 4000 3.4626401 0.81681409 - 4700 4000 3.0367615 0.84823002 - 4800 4000 2.762543 0.87964594 - 4900 4000 2.5627778 0.91106187 - 5000 4000 2.4007014 0.9424778 -Loop time of 9.68472 on 1 procs for 3000 steps with 4000 atoms + 2100 4000 47.350194 0.031415927 + 2200 4000 33.365489 0.062831853 + 2300 4000 24.167007 0.09424778 + 2400 4000 17.169385 0.12566371 + 2500 4000 18.361204 0.15707963 + 2600 4000 17.259574 0.18849556 + 2700 4000 16.022776 0.21991149 + 2800 4000 14.177071 0.25132741 + 2900 4000 11.594949 0.28274334 + 3000 4000 8.8305692 0.31415927 + 3100 4000 6.777187 0.34557519 + 3200 4000 5.7660641 0.37699112 + 3300 4000 5.6477598 0.40840704 + 3400 4000 5.7778867 0.43982297 + 3500 4000 6.1873342 0.4712389 + 3600 4000 6.2232869 0.50265482 + 3700 4000 6.3635239 0.53407075 + 3800 4000 6.523255 0.56548668 + 3900 4000 6.5008528 0.5969026 + 4000 4000 6.2394922 0.62831853 + 4100 4000 5.9742801 0.65973446 + 4200 4000 5.3949422 0.69115038 + 4300 4000 4.9123859 0.72256631 + 4400 4000 4.3863176 0.75398224 + 4500 4000 3.8729959 0.78539816 + 4600 4000 3.4734137 0.81681409 + 4700 4000 3.0478845 0.84823002 + 4800 4000 2.8232582 0.87964594 + 4900 4000 2.6314234 0.91106187 + 5000 4000 2.429883 0.9424778 +Loop time of 8.26731 on 1 procs for 3000 steps with 4000 atoms -Performance: 26763.820 tau/day, 309.766 timesteps/s, 1.239 Matom-step/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 31352.411 tau/day, 362.875 timesteps/s, 1.452 Matom-step/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.2753 | 3.2753 | 3.2753 | 0.0 | 33.82 -Neigh | 2.2272 | 2.2272 | 2.2272 | 0.0 | 23.00 -Comm | 0.068198 | 0.068198 | 0.068198 | 0.0 | 0.70 -Output | 0.0008788 | 0.0008788 | 0.0008788 | 0.0 | 0.01 -Modify | 4.0327 | 4.0327 | 4.0327 | 0.0 | 41.64 -Other | | 0.08047 | | | 0.83 +Pair | 2.9751 | 2.9751 | 2.9751 | 0.0 | 35.99 +Neigh | 2.0918 | 2.0918 | 2.0918 | 0.0 | 25.30 +Comm | 0.059511 | 0.059511 | 0.059511 | 0.0 | 0.72 +Output | 0.0007014 | 0.0007014 | 0.0007014 | 0.0 | 0.01 +Modify | 3.0819 | 3.0819 | 3.0819 | 0.0 | 37.28 +Other | | 0.05826 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 364 ave 364 max 364 min +Nghost: 353 ave 353 max 353 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 12973 ave 12973 max 12973 min +Neighs: 12970 ave 12970 max 12970 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 12973 -Ave neighs/atom = 3.24325 -Neighbor list builds = 1274 +Total # of neighbors = 12970 +Ave neighs/atom = 3.2425 +Neighbor list builds = 1236 Dangerous builds = 130 -Total wall time: 0:00:12 +Total wall time: 0:00:10 diff --git a/examples/granular/log.28Mar23.pour.drum.g++.4 b/examples/granular/log.27Jun24.pour.drum.g++.4 similarity index 89% rename from examples/granular/log.28Mar23.pour.drum.g++.4 rename to examples/granular/log.27Jun24.pour.drum.g++.4 index 059e6b848f..b4d8176283 100644 --- a/examples/granular/log.28Mar23.pour.drum.g++.4 +++ b/examples/granular/log.27Jun24.pour.drum.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (28 Mar 2023 - Development) +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) # pour two types of particles (cohesive and non-cohesive) into cylinder # 'turn' cylinder by changing direction of gravity, then rotate it. # This simulates a rotating drum powder characterization experiment. @@ -92,13 +92,11 @@ fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 ${dhi} de fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} fix ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 9396 every 490 steps, 2000 by step 1 fix ins2 all pour 2000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} fix ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 9396 every 490 steps, 2000 by step 1 comm_modify vel yes @@ -126,6 +124,8 @@ dynamic group delgroup defined run 2000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 9396 every 2449 steps, 2000 by step 1 +Particle insertion: 9396 every 2449 steps, 2000 by step 1 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -135,7 +135,7 @@ Neighbor list info ... 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history - pair build: half/size/bin/newton + pair build: half/size/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes @@ -161,20 +161,20 @@ Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes 1800 4000 -0 0 1900 4000 -0 0 2000 4000 -0 0 -Loop time of 0.748557 on 4 procs for 2000 steps with 4000 atoms +Loop time of 0.717368 on 4 procs for 2000 steps with 4000 atoms -Performance: 230844.044 tau/day, 2671.806 timesteps/s, 10.687 Matom-step/s -97.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 240880.647 tau/day, 2787.970 timesteps/s, 11.152 Matom-step/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.06941 | 0.071981 | 0.074417 | 0.7 | 9.62 -Neigh | 0.16177 | 0.16555 | 0.17093 | 0.8 | 22.12 -Comm | 0.090638 | 0.10803 | 0.12219 | 4.1 | 14.43 -Output | 0.00028818 | 0.00034597 | 0.0004604 | 0.0 | 0.05 -Modify | 0.36474 | 0.3754 | 0.38959 | 1.7 | 50.15 -Other | | 0.02725 | | | 3.64 +Pair | 0.066314 | 0.069313 | 0.072824 | 0.9 | 9.66 +Neigh | 0.17091 | 0.17659 | 0.18316 | 1.2 | 24.62 +Comm | 0.090794 | 0.10277 | 0.11691 | 3.3 | 14.33 +Output | 0.00026021 | 0.00028548 | 0.00031629 | 0.0 | 0.04 +Modify | 0.33724 | 0.3471 | 0.35578 | 1.1 | 48.39 +Other | | 0.02131 | | | 2.97 Nlocal: 1000 ave 1011 max 989 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -243,20 +243,20 @@ Per MPI rank memory allocation (min/avg/max) = 21.56 | 21.56 | 21.56 Mbytes 4800 4000 2.6544181 0.87964594 4900 4000 2.4465164 0.91106187 5000 4000 2.2332401 0.9424778 -Loop time of 2.5078 on 4 procs for 3000 steps with 4000 atoms +Loop time of 2.47988 on 4 procs for 3000 steps with 4000 atoms -Performance: 103357.584 tau/day, 1196.268 timesteps/s, 4.785 Matom-step/s -98.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 104520.996 tau/day, 1209.734 timesteps/s, 4.839 Matom-step/s +99.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.54095 | 0.71709 | 0.87542 | 14.0 | 28.59 -Neigh | 0.36061 | 0.42976 | 0.50378 | 7.7 | 17.14 -Comm | 0.17653 | 0.42898 | 0.69006 | 27.8 | 17.11 -Output | 0.00074969 | 0.0013183 | 0.0019347 | 1.2 | 0.05 -Modify | 0.70535 | 0.80409 | 0.91217 | 8.2 | 32.06 -Other | | 0.1266 | | | 5.05 +Pair | 0.51755 | 0.69165 | 0.84951 | 14.2 | 27.89 +Neigh | 0.37557 | 0.44168 | 0.51371 | 7.4 | 17.81 +Comm | 0.17182 | 0.42275 | 0.67979 | 27.7 | 17.05 +Output | 0.00061419 | 0.0013055 | 0.0020239 | 1.4 | 0.05 +Modify | 0.69708 | 0.79942 | 0.90438 | 8.2 | 32.24 +Other | | 0.1231 | | | 4.96 Nlocal: 1000 ave 1311 max 689 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/granular/log.28Mar23.pour.flatwall.g++.1 b/examples/granular/log.27Jun24.pour.flatwall.g++.1 similarity index 58% rename from examples/granular/log.28Mar23.pour.flatwall.g++.1 rename to examples/granular/log.27Jun24.pour.flatwall.g++.1 index 0879b2ae13..e9c79f57d4 100644 --- a/examples/granular/log.28Mar23.pour.flatwall.g++.1 +++ b/examples/granular/log.27Jun24.pour.flatwall.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (28 Mar 2023 - Development) +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) # pour two types of particles (cohesive and non-cohesive) on flat wall variable name string pour_two_types @@ -70,13 +70,11 @@ fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 ${dhi} d fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens ${dens} ${dens} fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 ${dens} fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 1 -Particle insertion: 562 every 346 steps, 1500 by step 693 fix ins2 all pour 1500 2 3123 region insreg2 diam range ${dlo} ${dhi} dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 ${dhi} dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 1 -Particle insertion: 562 every 346 steps, 1500 by step 693 neighbor ${skin} bin neighbor 0.15 bin @@ -94,6 +92,8 @@ timestep 0.001 run 5000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 562 every 1732 steps, 1500 by step 3465 +Particle insertion: 562 every 1732 steps, 1500 by step 3465 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -103,93 +103,91 @@ Neighbor list info ... 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history - pair build: half/size/bin/newton + pair build: half/size/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.24 | 15.24 | 15.24 Mbytes Step Atoms KinEng 0 0 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) 100 926 -0 200 926 -0 300 926 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 400 1498 -0 - 500 1498 -0 - 600 1498 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 700 2275 -0 - 800 2275 -0 - 900 2275 -0 - 1000 2275 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 1100 2954 -0 - 1200 2954 -0 - 1300 2954 -0 - 1400 3000 -0 - 1500 3000 -0 - 1600 3000 -0 - 1700 3000 -0 - 1800 3000 -0 - 1900 3000 -0 - 2000 3000 -0 - 2100 3000 -0 - 2200 3000 -0 - 2300 3000 -0 - 2400 3000 -0 - 2500 3000 -0 - 2600 3000 -0 - 2700 3000 -0 - 2800 3000 -0 - 2900 3000 -0 - 3000 3000 -0 - 3100 3000 -0 - 3200 3000 -0 - 3300 3000 -0 - 3400 3000 -0 - 3500 3000 -0 - 3600 3000 -0 - 3700 3000 -0 - 3800 3000 -0 - 3900 3000 -0 - 4000 3000 -0 - 4100 3000 -0 - 4200 3000 -0 - 4300 3000 -0 - 4400 3000 -0 - 4500 3000 -0 - 4600 3000 -0 - 4700 3000 -0 - 4800 3000 -0 - 4900 3000 -0 - 5000 3000 -0 -Loop time of 10.8677 on 1 procs for 5000 steps with 3000 atoms + 400 926 -0 + 500 926 -0 + 600 926 -0 + 700 926 -0 + 800 926 -0 + 900 926 -0 + 1000 926 -0 + 1100 926 -0 + 1200 926 -0 + 1300 926 -0 + 1400 926 -0 + 1500 926 -0 + 1600 926 -0 + 1700 926 -0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 1800 1882 -0 + 1900 1882 -0 + 2000 1882 -0 + 2100 1882 -0 + 2200 1882 -0 + 2300 1882 -0 + 2400 1882 -0 + 2500 1882 -0 + 2600 1882 -0 + 2700 1882 -0 + 2800 1882 -0 + 2900 1882 -0 + 3000 1882 -0 + 3100 1882 -0 + 3200 1882 -0 + 3300 1882 -0 + 3400 1882 -0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 3500 2849 -0 + 3600 2849 -0 + 3700 2849 -0 + 3800 2849 -0 + 3900 2849 -0 + 4000 2849 -0 + 4100 2849 -0 + 4200 2849 -0 + 4300 2849 -0 + 4400 2849 -0 + 4500 2849 -0 + 4600 2849 -0 + 4700 2849 -0 + 4800 2849 -0 + 4900 2849 -0 + 5000 2849 -0 +Loop time of 5.10849 on 1 procs for 5000 steps with 2849 atoms -Performance: 39750.725 tau/day, 460.078 timesteps/s, 1.380 Matom-step/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 84565.099 tau/day, 978.763 timesteps/s, 2.788 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.0086 | 8.0086 | 8.0086 | 0.0 | 73.69 -Neigh | 1.3537 | 1.3537 | 1.3537 | 0.0 | 12.46 -Comm | 0.063133 | 0.063133 | 0.063133 | 0.0 | 0.58 -Output | 0.0010708 | 0.0010708 | 0.0010708 | 0.0 | 0.01 -Modify | 1.3723 | 1.3723 | 1.3723 | 0.0 | 12.63 -Other | | 0.06891 | | | 0.63 +Pair | 3.4951 | 3.4951 | 3.4951 | 0.0 | 68.42 +Neigh | 0.84792 | 0.84792 | 0.84792 | 0.0 | 16.60 +Comm | 0.03348 | 0.03348 | 0.03348 | 0.0 | 0.66 +Output | 0.00063957 | 0.00063957 | 0.00063957 | 0.0 | 0.01 +Modify | 0.69872 | 0.69872 | 0.69872 | 0.0 | 13.68 +Other | | 0.03268 | | | 0.64 -Nlocal: 3000 ave 3000 max 3000 min +Nlocal: 2849 ave 2849 max 2849 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 477 ave 477 max 477 min +Nghost: 325 ave 325 max 325 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 16725 ave 16725 max 16725 min +Neighs: 12243 ave 12243 max 12243 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 16725 -Ave neighs/atom = 5.575 -Neighbor list builds = 1109 +Total # of neighbors = 12243 +Ave neighs/atom = 4.2972973 +Neighbor list builds = 1275 Dangerous builds = 0 -Total wall time: 0:00:10 +Total wall time: 0:00:05 diff --git a/examples/granular/log.28Mar23.pour.flatwall.g++.4 b/examples/granular/log.27Jun24.pour.flatwall.g++.4 similarity index 57% rename from examples/granular/log.28Mar23.pour.flatwall.g++.4 rename to examples/granular/log.27Jun24.pour.flatwall.g++.4 index fd49a05b6c..613be3fb99 100644 --- a/examples/granular/log.28Mar23.pour.flatwall.g++.4 +++ b/examples/granular/log.27Jun24.pour.flatwall.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (28 Mar 2023 - Development) +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) # pour two types of particles (cohesive and non-cohesive) on flat wall variable name string pour_two_types @@ -70,13 +70,11 @@ fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 ${dhi} d fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens ${dens} ${dens} fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 ${dens} fix ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 1 -Particle insertion: 562 every 346 steps, 1500 by step 693 fix ins2 all pour 1500 2 3123 region insreg2 diam range ${dlo} ${dhi} dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 ${dhi} dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens ${dens} ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 1 -Particle insertion: 562 every 346 steps, 1500 by step 693 neighbor ${skin} bin neighbor 0.15 bin @@ -94,6 +92,8 @@ timestep 0.001 run 5000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 562 every 1732 steps, 1500 by step 3465 +Particle insertion: 562 every 1732 steps, 1500 by step 3465 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -103,93 +103,91 @@ Neighbor list info ... 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history - pair build: half/size/bin/newton + pair build: half/size/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step Atoms KinEng 0 0 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) 100 926 -0 200 926 -0 300 926 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 400 1498 -0 - 500 1498 -0 - 600 1498 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 700 2275 -0 - 800 2275 -0 - 900 2275 -0 - 1000 2275 -0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 1100 2954 -0 - 1200 2954 -0 - 1300 2954 -0 - 1400 3000 -0 - 1500 3000 -0 - 1600 3000 -0 - 1700 3000 -0 - 1800 3000 -0 - 1900 3000 -0 - 2000 3000 -0 - 2100 3000 -0 - 2200 3000 -0 - 2300 3000 -0 - 2400 3000 -0 - 2500 3000 -0 - 2600 3000 -0 - 2700 3000 -0 - 2800 3000 -0 - 2900 3000 -0 - 3000 3000 -0 - 3100 3000 -0 - 3200 3000 -0 - 3300 3000 -0 - 3400 3000 -0 - 3500 3000 -0 - 3600 3000 -0 - 3700 3000 -0 - 3800 3000 -0 - 3900 3000 -0 - 4000 3000 -0 - 4100 3000 -0 - 4200 3000 -0 - 4300 3000 -0 - 4400 3000 -0 - 4500 3000 -0 - 4600 3000 -0 - 4700 3000 -0 - 4800 3000 -0 - 4900 3000 -0 - 5000 3000 -0 -Loop time of 4.13223 on 4 procs for 5000 steps with 3000 atoms + 400 926 -0 + 500 926 -0 + 600 926 -0 + 700 926 -0 + 800 926 -0 + 900 926 -0 + 1000 926 -0 + 1100 926 -0 + 1200 926 -0 + 1300 926 -0 + 1400 926 -0 + 1500 926 -0 + 1600 926 -0 + 1700 926 -0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 1800 1882 -0 + 1900 1882 -0 + 2000 1882 -0 + 2100 1882 -0 + 2200 1882 -0 + 2300 1882 -0 + 2400 1882 -0 + 2500 1882 -0 + 2600 1882 -0 + 2700 1882 -0 + 2800 1882 -0 + 2900 1882 -0 + 3000 1882 -0 + 3100 1882 -0 + 3200 1882 -0 + 3300 1882 -0 + 3400 1882 -0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 3500 2849 -0 + 3600 2849 -0 + 3700 2849 -0 + 3800 2849 -0 + 3900 2849 -0 + 4000 2849 -0 + 4100 2849 -0 + 4200 2849 -0 + 4300 2849 -0 + 4400 2849 -0 + 4500 2849 -0 + 4600 2849 -0 + 4700 2849 -0 + 4800 2849 -0 + 4900 2849 -0 + 5000 2849 -0 +Loop time of 2.29763 on 4 procs for 5000 steps with 2849 atoms -Performance: 104544.144 tau/day, 1210.002 timesteps/s, 3.630 Matom-step/s -98.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 188019.846 tau/day, 2176.156 timesteps/s, 6.200 Matom-step/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 | 0.85927 | 1.7572 | 2.6929 | 62.8 | 42.52 -Neigh | 0.19818 | 0.26863 | 0.34064 | 11.8 | 6.50 -Comm | 0.2647 | 1.3123 | 2.3283 | 79.9 | 31.76 -Output | 0.00061316 | 0.00082693 | 0.0011984 | 0.0 | 0.02 -Modify | 0.69024 | 0.74011 | 0.783 | 3.9 | 17.91 -Other | | 0.05316 | | | 1.29 +Pair | 0.38295 | 0.832 | 1.3838 | 49.2 | 36.21 +Neigh | 0.13581 | 0.1818 | 0.24052 | 10.9 | 7.91 +Comm | 0.21418 | 0.83972 | 1.3498 | 56.1 | 36.55 +Output | 0.00049029 | 0.00061201 | 0.00074711 | 0.0 | 0.03 +Modify | 0.37843 | 0.41232 | 0.44468 | 4.0 | 17.95 +Other | | 0.03117 | | | 1.36 -Nlocal: 750 ave 1038 max 458 min +Nlocal: 712.25 ave 891 max 538 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 456.75 ave 516 max 411 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 4186.25 ave 6316 max 1939 min +Nghost: 420.25 ave 451 max 381 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 3050.75 ave 4663 max 1564 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 16745 -Ave neighs/atom = 5.5816667 -Neighbor list builds = 1116 +Total # of neighbors = 12203 +Ave neighs/atom = 4.2832573 +Neighbor list builds = 1282 Dangerous builds = 0 -Total wall time: 0:00:04 +Total wall time: 0:00:02 diff --git a/examples/granular/log.27Jun24.pour.heat.g++.1 b/examples/granular/log.27Jun24.pour.heat.g++.1 new file mode 100644 index 0000000000..d09a9666ab --- /dev/null +++ b/examples/granular/log.27Jun24.pour.heat.g++.1 @@ -0,0 +1,1167 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pour one types of particles into cylinder and oscillate +# temperature of the bottom plate + +variable name string heat_plate + +atom_style sphere +units lj + +############################################### +# Geometry-related parameters +############################################### + +variable boxx equal 10 +variable boxy equal 10 +variable boxz equal 50 + +variable drum_rad equal ${boxx}*0.5 +variable drum_rad equal 10*0.5 +variable drum_height equal 30 + +variable xc equal 0.5*${boxx} +variable xc equal 0.5*10 +variable yc equal 0.5*${boxx} +variable yc equal 0.5*10 +variable zc equal 0.5*${boxz} +variable zc equal 0.5*50 + +############################################### +# Particle-related parameters +############################################### +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.25 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.5 + +variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi} +variable cyl_rad_inner equal 5-1.1*${rhi} +variable cyl_rad_inner equal 5-1.1*0.5 + +variable dens equal 1.0 + +variable skin equal 0.4*${rhi} +variable skin equal 0.4*0.5 + +############# +processors * * 1 +region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} +region boxreg block 0 10 0 ${boxy} 0 ${boxz} +region boxreg block 0 10 0 10 0 ${boxz} +region boxreg block 0 10 0 10 0 50 +create_box 2 boxreg +Created orthogonal box = (0 0 0) to (10 10 50) + 1 by 1 by 1 MPI processor grid +change_box all boundary p p f +Changing box ... + +pair_style granular +pair_coeff * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 + +region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 5 5 0 ${drum_height} side in +region curved_wall cylinder z 5 5 5 0 30 side in +region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in +region bottom_wall plane 5 ${yc} 0 0 0 1 side in +region bottom_wall plane 5 5 0 0 0 1 side in + +region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 5 4.45 ${drum_height} ${boxz} +region insreg cylinder z 5 5 4.45 30 ${boxz} +region insreg cylinder z 5 5 4.45 30 50 + +fix 0 all property/atom temperature heatflow +WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:205) +fix 1 all balance 100 1.0 shift xy 5 1.1 +fix 2 all nve/sphere +fix 3 all heat/flow constant 1.0 +fix grav all gravity 10 vector 0 0 -1 +fix ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1 +fix ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1 + +comm_modify vel yes + +neighbor ${skin} bin +neighbor 0.2 bin +neigh_modify delay 0 every 1 check yes + +variable oscillate equal 1.0*sin(step*0.0001) + +fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall +fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate + +thermo_style custom step atoms ke pxx pyy pzz +thermo_modify lost warn +thermo 100 + +timestep 0.001 + +compute 1 all property/atom temperature heatflow +#dump 1 all custom 1000 ${name}.dump id type radius mass x y z c_1[*] + +run 100000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 594 every 2000 steps, 1000 by step 2001 +Particle insertion: 594 every 2000 steps, 1000 by step 2001 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.2 + ghost atom cutoff = 1.2 + binsize = 0.6, bins = 17 17 84 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair granular, perpetual + attributes: half, newton on, size, history + pair build: half/size/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.944 | 5.944 | 5.944 Mbytes + Step Atoms KinEng Pxx Pyy Pzz + 0 0 -0 0 0 0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 100 536 -0 0 0 7.4220499 + 200 536 -0 0 0 10.753096 + 300 536 -0 0 0 13.500241 + 400 536 -0 0 0 18.036636 + 500 536 -0 0 0 21.669269 + 600 536 -0 0 0 25.794277 + 700 536 -0 0.036728411 0.03359373 24.224864 + 800 536 -0 0.21062609 0.26430303 25.376901 + 900 536 -0 0.26668829 0.20265866 25.658924 + 1000 536 -0 0.39065235 0.60669031 26.763499 + 1100 536 -0 0.69933284 0.71982789 26.225375 + 1200 536 -0 0.41577691 0.42256255 24.911833 + 1300 536 -0 0.34365998 0.63004232 25.749448 + 1400 536 -0 0.91213774 1.2145317 22.920251 + 1500 536 -0 0.54726452 0.897705 22.553668 + 1600 536 -0 0.91615466 0.77555664 21.525841 + 1700 536 -0 1.0051938 0.97676595 20.94176 + 1800 536 -0 1.1478423 1.1773124 20.249603 + 1900 536 -0 1.0337276 0.96821449 21.000233 + 2000 536 -0 1.2071746 1.0543682 19.716919 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 2100 1056 -0 1.6914999 2.1024908 23.300848 + 2200 1056 -0 1.0763038 0.99766028 21.476739 + 2300 1056 -0 1.0060348 1.0881501 22.393655 + 2400 1056 -0 1.8382425 1.8651087 22.523726 + 2500 1056 -0 1.6019099 1.7458938 21.9726 + 2600 1056 -0 2.5819875 2.2467378 20.799104 + 2700 1056 -0 1.3032965 1.3540011 19.306465 + 2800 1056 -0 1.2873026 1.3465203 21.080743 + 2900 1056 -0 2.4437283 2.4546684 21.251491 + 3000 1056 -0 1.6351054 1.7271037 20.721292 + 3100 1056 -0 1.7478858 1.8072961 21.19535 + 3200 1056 -0 2.2476927 2.1239368 21.826835 + 3300 1056 -0 2.3489303 2.4565817 22.530916 + 3400 1056 -0 2.0282765 2.0592858 21.499588 + 3500 1056 -0 2.7289638 2.6145138 22.75168 + 3600 1056 -0 2.4031598 2.3984781 22.577541 + 3700 1056 -0 2.3814822 2.5489609 23.583342 + 3800 1056 -0 2.7238397 2.9213797 22.611132 + 3900 1056 -0 3.2886764 3.3331076 22.231541 + 4000 1056 -0 3.629641 3.5650404 21.326329 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 4100 1550 -0 3.6581253 3.6091037 22.567266 + 4200 1550 -0 3.1703325 3.1201394 21.762369 + 4300 1550 -0 2.7416796 2.6035668 22.903128 + 4400 1550 -0 3.0699015 3.1431528 23.999622 + 4500 1550 -0 3.6196014 3.7017313 24.544985 + 4600 1550 -0 3.6441931 3.6848323 23.75274 + 4700 1550 -0 3.5151562 3.6568247 23.317229 + 4800 1550 -0 4.8761024 4.5587136 22.977859 + 4900 1550 -0 4.3005341 4.4190368 21.679238 + 5000 1550 -0 3.9301352 4.1732564 19.921555 + 5100 1550 -0 3.3296487 3.5432155 19.471996 + 5200 1550 -0 4.0072218 4.1491206 21.012391 + 5300 1550 -0 3.7957463 3.9084427 20.787641 + 5400 1550 -0 3.8598485 3.5535159 20.482895 + 5500 1550 -0 4.4197873 4.6219011 21.727572 + 5600 1550 -0 4.5302978 4.2812429 22.689942 + 5700 1550 -0 4.2916308 4.4059403 21.521813 + 5800 1550 -0 4.6164726 4.480437 21.070154 + 5900 1550 -0 4.675308 4.6550469 20.897123 + 6000 1550 -0 5.0539642 4.979992 20.23696 + 6100 2000 -0 4.9990276 5.1035338 23.26111 + 6200 2000 -0 4.6119285 4.5511599 21.934549 + 6300 2000 -0 5.0774825 4.8160391 23.631839 + 6400 2000 -0 5.7737139 5.9626596 26.069644 + 6500 2000 -0 5.3892569 5.5231249 23.023259 + 6600 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4.7265194 5.3149489 + 98400 2000 -0 4.7118355 4.7265117 5.3149454 + 98500 2000 -0 4.7117997 4.7265033 5.3149399 + 98600 2000 -0 4.7117657 4.7264948 5.3149329 + 98700 2000 -0 4.7117349 4.7264865 5.3149249 + 98800 2000 -0 4.7117083 4.7264789 5.3149168 + 98900 2000 -0 4.7116867 4.7264725 5.3149092 + 99000 2000 -0 4.7116701 4.7264674 5.3149024 + 99100 2000 -0 4.7116587 4.7264638 5.314897 + 99200 2000 -0 4.7116522 4.7264618 5.3148931 + 99300 2000 -0 4.7116505 4.7264615 5.3148909 + 99400 2000 -0 4.7116535 4.7264628 5.3148901 + 99500 2000 -0 4.7116615 4.7264657 5.3148914 + 99600 2000 -0 4.7116745 4.7264702 5.314894 + 99700 2000 -0 4.7116925 4.7264763 5.3148978 + 99800 2000 -0 4.7117158 4.7264836 5.3149028 + 99900 2000 -0 4.7117441 4.7264921 5.3149082 + 100000 2000 -0 4.7117767 4.7265013 5.3149134 +Loop time of 81.8199 on 1 procs for 100000 steps with 2000 atoms + +Performance: 105597.755 tau/day, 1222.196 timesteps/s, 2.444 Matom-step/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 60.627 | 60.627 | 60.627 | 0.0 | 74.10 +Neigh | 3.677 | 3.677 | 3.677 | 0.0 | 4.49 +Comm | 1.2623 | 1.2623 | 1.2623 | 0.0 | 1.54 +Output | 0.022348 | 0.022348 | 0.022348 | 0.0 | 0.03 +Modify | 15.673 | 15.673 | 15.673 | 0.0 | 19.15 +Other | | 0.5582 | | | 0.68 + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 520 ave 520 max 520 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9693 ave 9693 max 9693 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9693 +Ave neighs/atom = 4.8465 +Neighbor list builds = 5282 +Dangerous builds = 0 + +Total wall time: 0:01:21 diff --git a/examples/granular/log.27Jun24.pour.heat.g++.4 b/examples/granular/log.27Jun24.pour.heat.g++.4 new file mode 100644 index 0000000000..774ce25b45 --- /dev/null +++ b/examples/granular/log.27Jun24.pour.heat.g++.4 @@ -0,0 +1,1167 @@ +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360) +# pour one types of particles into cylinder and oscillate +# temperature of the bottom plate + +variable name string heat_plate + +atom_style sphere +units lj + +############################################### +# Geometry-related parameters +############################################### + +variable boxx equal 10 +variable boxy equal 10 +variable boxz equal 50 + +variable drum_rad equal ${boxx}*0.5 +variable drum_rad equal 10*0.5 +variable drum_height equal 30 + +variable xc equal 0.5*${boxx} +variable xc equal 0.5*10 +variable yc equal 0.5*${boxx} +variable yc equal 0.5*10 +variable zc equal 0.5*${boxz} +variable zc equal 0.5*50 + +############################################### +# Particle-related parameters +############################################### +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.25 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.5 + +variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi} +variable cyl_rad_inner equal 5-1.1*${rhi} +variable cyl_rad_inner equal 5-1.1*0.5 + +variable dens equal 1.0 + +variable skin equal 0.4*${rhi} +variable skin equal 0.4*0.5 + +############# +processors * * 1 +region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} +region boxreg block 0 10 0 ${boxy} 0 ${boxz} +region boxreg block 0 10 0 10 0 ${boxz} +region boxreg block 0 10 0 10 0 50 +create_box 2 boxreg +Created orthogonal box = (0 0 0) to (10 10 50) + 2 by 2 by 1 MPI processor grid +change_box all boundary p p f +Changing box ... + +pair_style granular +pair_coeff * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 + +region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in +region curved_wall cylinder z 5 5 5 0 ${drum_height} side in +region curved_wall cylinder z 5 5 5 0 30 side in +region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in +region bottom_wall plane 5 ${yc} 0 0 0 1 side in +region bottom_wall plane 5 5 0 0 0 1 side in + +region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz} +region insreg cylinder z 5 5 4.45 ${drum_height} ${boxz} +region insreg cylinder z 5 5 4.45 30 ${boxz} +region insreg cylinder z 5 5 4.45 30 50 + +fix 0 all property/atom temperature heatflow +WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:205) +fix 1 all balance 100 1.0 shift xy 5 1.1 +fix 2 all nve/sphere +fix 3 all heat/flow constant 1.0 +fix grav all gravity 10 vector 0 0 -1 +fix ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} +fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1 +fix ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} +fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1 + +comm_modify vel yes + +neighbor ${skin} bin +neighbor 0.2 bin +neigh_modify delay 0 every 1 check yes + +variable oscillate equal 1.0*sin(step*0.0001) + +fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall +fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate + +thermo_style custom step atoms ke pxx pyy pzz +thermo_modify lost warn +thermo 100 + +timestep 0.001 + +compute 1 all property/atom temperature heatflow +#dump 1 all custom 1000 ${name}.dump id type radius mass x y z c_1[*] + +run 100000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Particle insertion: 594 every 2000 steps, 1000 by step 2001 +Particle insertion: 594 every 2000 steps, 1000 by step 2001 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.2 + ghost atom cutoff = 1.2 + binsize = 0.6, bins = 17 17 84 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair granular, perpetual + attributes: half, newton on, size, history + pair build: half/size/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes + Step Atoms KinEng Pxx Pyy Pzz + 0 0 -0 0 0 0 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 100 536 -0 0 0 7.4220499 + 200 536 -0 0 0 10.753096 + 300 536 -0 0 0 13.500241 + 400 536 -0 0 0 18.036636 + 500 536 -0 0 0 21.669269 + 600 536 -0 0 0 25.794277 + 700 536 -0 0.036728411 0.03359373 24.224864 + 800 536 -0 0.21062609 0.26430303 25.376901 + 900 536 -0 0.26668829 0.20265866 25.658924 + 1000 536 -0 0.39065236 0.60669027 26.763499 + 1100 536 -0 0.69932743 0.71983266 26.225376 + 1200 536 -0 0.4157436 0.42293535 24.911805 + 1300 536 -0 0.33921032 0.63682235 25.754584 + 1400 536 -0 0.93464611 1.3237441 22.865702 + 1500 536 -0 0.80924985 0.74657727 22.757239 + 1600 536 -0 0.92054828 1.2190322 21.876875 + 1700 536 -0 0.94536064 0.98360513 21.289703 + 1800 536 -0 1.1330092 1.1237788 19.551747 + 1900 536 -0 1.0761391 0.85000786 21.250696 + 2000 536 -0 1.638585 1.2861506 20.207604 +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) +WARNING: Fewer insertions than requested (../fix_pour.cpp:688) + 2100 1056 -0 1.5408671 1.5842743 23.291514 + 2200 1056 -0 1.0229197 1.0843624 21.353081 + 2300 1056 -0 1.0065987 0.91432567 22.38512 + 2400 1056 -0 1.7739939 1.7072525 22.725414 + 2500 1056 -0 1.7824503 1.4988478 22.162721 + 2600 1056 -0 1.9954304 2.2158613 20.155076 + 2700 1056 -0 1.2178088 1.1725726 19.457213 + 2800 1056 -0 1.2801853 1.564228 21.186628 + 2900 1056 -0 2.2349618 2.2264187 21.089537 + 3000 1056 -0 1.6864183 1.7538789 20.996558 + 3100 1056 -0 1.8954776 1.8910819 21.206904 + 3200 1056 -0 2.4766394 2.2529193 21.570887 + 3300 1056 -0 2.637015 2.7086712 22.395582 + 3400 1056 -0 1.9106499 1.8935966 22.199401 + 3500 1056 -0 2.5964912 2.5031185 23.039192 + 3600 1056 -0 2.5085435 2.146064 23.068971 + 3700 1056 -0 2.474989 2.4439976 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4.7585089 5.1351169 + 99900 2000 -0 4.5597438 4.758509 5.1351164 + 100000 2000 -0 4.5597448 4.7585091 5.1351158 +Loop time of 28.5137 on 4 procs for 100000 steps with 2000 atoms + +Performance: 303012.391 tau/day, 3507.088 timesteps/s, 7.014 Matom-step/s +98.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.673 | 14.898 | 16.176 | 28.4 | 52.25 +Neigh | 0.73867 | 0.77521 | 0.81583 | 4.0 | 2.72 +Comm | 4.3336 | 5.8757 | 7.3155 | 50.3 | 20.61 +Output | 0.020967 | 0.022222 | 0.025301 | 1.2 | 0.08 +Modify | 6.3623 | 6.5284 | 6.7446 | 5.7 | 22.90 +Other | | 0.4143 | | | 1.45 + +Nlocal: 500 ave 502 max 498 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 548.5 ave 556 max 542 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 2427.25 ave 2528 max 2355 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 9709 +Ave neighs/atom = 4.8545 +Neighbor list builds = 5271 +Dangerous builds = 0 + +Total wall time: 0:00:29 diff --git a/examples/granular/log.28Mar23.pour.heat.g++.1 b/examples/granular/log.28Mar23.pour.heat.g++.1 deleted file mode 100644 index 9ee7612e45..0000000000 --- a/examples/granular/log.28Mar23.pour.heat.g++.1 +++ /dev/null @@ -1,1168 +0,0 @@ -LAMMPS (28 Mar 2023 - Development) -# pour one types of particles into cylinder and oscillate -# temperature of the bottom plate - -variable name string heat_plate - -atom_style sphere -units lj - -############################################### -# Geometry-related parameters -############################################### - -variable boxx equal 10 -variable boxy equal 10 -variable boxz equal 50 - -variable drum_rad equal ${boxx}*0.5 -variable drum_rad equal 10*0.5 -variable drum_height equal 30 - -variable xc equal 0.5*${boxx} -variable xc equal 0.5*10 -variable yc equal 0.5*${boxx} -variable yc equal 0.5*10 -variable zc equal 0.5*${boxz} -variable zc equal 0.5*50 - -############################################### -# Particle-related parameters -############################################### -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.25 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.5 - -variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi} -variable cyl_rad_inner equal 5-1.1*${rhi} -variable cyl_rad_inner equal 5-1.1*0.5 - -variable dens equal 1.0 - -variable skin equal 0.4*${rhi} -variable skin equal 0.4*0.5 - -############# -processors * * 1 -region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} -region boxreg block 0 10 0 ${boxy} 0 ${boxz} -region boxreg block 0 10 0 10 0 ${boxz} -region boxreg block 0 10 0 10 0 50 -create_box 2 boxreg -Created orthogonal box = (0 0 0) to (10 10 50) - 1 by 1 by 1 MPI processor grid -change_box all boundary p p f -Changing box ... - -pair_style granular -pair_coeff * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 - -region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 5 5 0 ${drum_height} side in -region curved_wall cylinder z 5 5 5 0 30 side in -region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in -region bottom_wall plane 5 ${yc} 0 0 0 1 side in -region bottom_wall plane 5 5 0 0 0 1 side in - -region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 5 4.45 ${drum_height} ${boxz} -region insreg cylinder z 5 5 4.45 30 ${boxz} -region insreg cylinder z 5 5 4.45 30 50 - -fix 0 all property/atom temperature heatflow -WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:194) -fix 1 all balance 100 1.0 shift xy 5 1.1 -fix 2 all nve/sphere -fix 3 all heat/flow constant 1.0 -fix grav all gravity 10 vector 0 0 -1 -fix ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 594 every 400 steps, 1000 by step 401 -fix ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 594 every 400 steps, 1000 by step 401 - -comm_modify vel yes - -neighbor ${skin} bin -neighbor 0.2 bin -neigh_modify delay 0 every 1 check yes - -variable oscillate equal 1.0*sin(step*0.0001) - -fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall -fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate - -thermo_style custom step atoms ke pxx pyy pzz -thermo_modify lost warn -thermo 100 - -timestep 0.001 - -dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow -dump 1 all custom 1000 heat_plate.dump id type radius mass x y z temperature heatflow - -run 100000 -Generated 0 of 1 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 = 1.2 - ghost atom cutoff = 1.2 - binsize = 0.6, bins = 17 17 84 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair granular, perpetual - attributes: half, newton on, size, history - pair build: half/size/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.944 | 5.944 | 5.944 Mbytes - Step Atoms KinEng Pxx Pyy Pzz - 0 0 -0 0 0 0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 100 536 -0 0 0 7.4220499 - 200 536 -0 0 0 10.753096 - 300 536 -0 0 0 13.500241 - 400 536 -0 0 0 18.036636 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 500 903 -0 0 0 25.955524 - 600 903 -0 0 0 32.116907 - 700 903 -0 0.03620165 0.033499977 32.179357 - 800 903 -0 0.2106713 0.26431108 36.206318 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 900 1265 -0 0.2667335 0.20266671 44.177757 - 1000 1265 -0 0.51829264 0.67739216 49.904079 - 1100 1265 -0 0.87526847 0.66040207 53.13465 - 1200 1265 -0 0.7989492 0.81976513 54.277194 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 1300 1618 -0 1.0736038 1.2317728 60.921948 - 1400 1618 -0 3.6835952 3.1929764 60.725834 - 1500 1618 -0 2.756994 2.611876 61.575807 - 1600 1618 -0 3.3981246 3.253067 61.920098 - 1700 2000 -0 3.8273855 3.6731016 68.643557 - 1800 2000 -0 4.7528855 4.4495018 69.914035 - 1900 2000 -0 5.1197897 5.3612522 76.341875 - 2000 2000 -0 7.4609619 7.3959134 76.619654 - 2100 2000 -0 6.8808532 7.6237902 73.684129 - 2200 2000 -0 10.034925 9.4881564 72.897703 - 2300 2000 -0 10.110575 10.379096 70.330499 - 2400 2000 -0 12.458237 12.285825 68.726515 - 2500 2000 -0 11.081771 11.120864 59.216898 - 2600 2000 -0 11.441977 11.532286 57.698842 - 2700 2000 -0 12.285359 11.905254 56.086117 - 2800 2000 -0 13.392058 13.168532 54.678918 - 2900 2000 -0 12.439277 12.212282 49.214122 - 3000 2000 -0 11.12664 11.09865 43.35763 - 3100 2000 -0 12.899283 12.735645 45.72121 - 3200 2000 -0 13.397802 12.892421 40.82795 - 3300 2000 -0 11.935141 11.858897 33.412627 - 3400 2000 -0 12.005889 11.539848 29.290034 - 3500 2000 -0 13.311405 13.11741 27.54997 - 3600 2000 -0 11.985219 11.954031 21.79518 - 3700 2000 -0 10.728636 9.800667 14.497682 - 3800 2000 -0 10.082744 9.6420894 12.241554 - 3900 2000 -0 9.6227604 9.1331298 10.31104 - 4000 2000 -0 8.9197423 8.5118438 7.6564098 - 4100 2000 -0 8.224539 7.765121 6.4246439 - 4200 2000 -0 7.8352874 7.3855212 5.9657978 - 4300 2000 -0 7.84891 7.3973377 6.2217099 - 4400 2000 -0 7.9743441 7.5242803 6.7082653 - 4500 2000 -0 7.9906412 7.5831386 6.7093176 - 4600 2000 -0 7.9382395 7.4929459 6.4150432 - 4700 2000 -0 7.9318996 7.4971722 6.4746841 - 4800 2000 -0 7.9685751 7.5471868 6.6574514 - 4900 2000 -0 7.9524289 7.516294 6.5660525 - 5000 2000 -0 7.9378811 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7.9502363 7.5292831 6.5551525 - 9600 2000 -0 7.9491036 7.5284568 6.5495709 - 9700 2000 -0 7.9486046 7.5277883 6.5479749 - 9800 2000 -0 7.949523 7.5288246 6.5522055 - 9900 2000 -0 7.9494267 7.5284447 6.5514459 - 10000 2000 -0 7.9488016 7.5280346 6.5482727 - 10100 2000 -0 7.9490863 7.5283793 6.5508377 - 10200 2000 -0 7.9494738 7.5286559 6.5521934 - 10300 2000 -0 7.94897 7.5280769 6.5494088 - 10400 2000 -0 7.9491066 7.52825 6.5501939 - 10500 2000 -0 7.9493209 7.5285384 6.5519118 - 10600 2000 -0 7.9491644 7.5282301 6.5502712 - 10700 2000 -0 7.9491801 7.5281441 6.5499963 - 10800 2000 -0 7.9493282 7.5284381 6.5515091 - 10900 2000 -0 7.9492367 7.5283402 6.5507061 - 11000 2000 -0 7.9491668 7.5282029 6.5500415 - 11100 2000 -0 7.9493582 7.5283461 6.5510357 - 11200 2000 -0 7.949305 7.5283898 6.55098 - 11300 2000 -0 7.9491619 7.5282773 6.5501609 - 11400 2000 -0 7.9492854 7.5283288 6.5506804 - 11500 2000 -0 7.9493516 7.5283815 6.5509932 - 11600 2000 -0 7.9492185 7.5283196 6.5504137 - 11700 2000 -0 7.9492341 7.5283288 6.5505111 - 11800 2000 -0 7.9493062 7.5283673 6.5508542 - 11900 2000 -0 7.9492738 7.5283272 6.5506104 - 12000 2000 -0 7.9492546 7.5283062 6.5505492 - 12100 2000 -0 7.9492631 7.5283416 6.5507445 - 12200 2000 -0 7.9492627 7.5283173 6.5506804 - 12300 2000 -0 7.9492692 7.5282802 6.5506371 - 12400 2000 -0 7.9492646 7.5282953 6.550753 - 12500 2000 -0 7.9492316 7.5282905 6.5507057 - 12600 2000 -0 7.9492342 7.5282624 6.5506826 - 12700 2000 -0 7.9492517 7.5282775 6.5507828 - 12800 2000 -0 7.9492092 7.5282666 6.5507381 - 12900 2000 -0 7.9491704 7.528266 6.550672 - 13000 2000 -0 7.9491743 7.5282771 6.550743 - 13100 2000 -0 7.9491605 7.5282824 6.5507079 - 13200 2000 -0 7.9491217 7.5282926 6.5506177 - 13300 2000 -0 7.9491063 7.5283202 6.5506443 - 13400 2000 -0 7.949103 7.5283325 6.5506231 - 13500 2000 -0 7.9490907 7.5283364 6.5505438 - 13600 2000 -0 7.9490835 7.5283584 6.5505599 - 13700 2000 -0 7.9490777 7.5283759 6.5505599 - 13800 2000 -0 7.9490712 7.5283756 6.5504932 - 13900 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7.9485815 7.5274667 6.5515644 - 81600 2000 -0 7.9485809 7.5274664 6.5515643 - 81700 2000 -0 7.94858 7.5274644 6.5515662 - 81800 2000 -0 7.9485788 7.5274606 6.55157 - 81900 2000 -0 7.9485776 7.527455 6.5515762 - 82000 2000 -0 7.9485765 7.5274475 6.5515851 - 82100 2000 -0 7.9485759 7.527438 6.5515969 - 82200 2000 -0 7.9485764 7.5274264 6.5516123 - 82300 2000 -0 7.9485786 7.5274127 6.5516316 - 82400 2000 -0 7.9485831 7.5273971 6.551655 - 82500 2000 -0 7.9485904 7.52738 6.5516822 - 82600 2000 -0 7.948601 7.5273621 6.5517124 - 82700 2000 -0 7.9486149 7.5273443 6.5517438 - 82800 2000 -0 7.9486316 7.5273279 6.5517741 - 82900 2000 -0 7.9486501 7.527314 6.5518008 - 83000 2000 -0 7.948669 7.5273036 6.5518216 - 83100 2000 -0 7.9486871 7.5272973 6.5518351 - 83200 2000 -0 7.9487031 7.527295 6.5518411 - 83300 2000 -0 7.9487163 7.5272965 6.5518404 - 83400 2000 -0 7.9487263 7.5273009 6.5518346 - 83500 2000 -0 7.9487334 7.5273073 6.5518255 - 83600 2000 -0 7.9487379 7.5273145 6.5518149 - 83700 2000 -0 7.9487402 7.5273219 6.5518041 - 83800 2000 -0 7.9487411 7.5273286 6.5517942 - 83900 2000 -0 7.948741 7.5273342 6.551786 - 84000 2000 -0 7.9487402 7.5273383 6.5517797 - 84100 2000 -0 7.9487392 7.5273407 6.5517757 - 84200 2000 -0 7.9487383 7.5273413 6.5517743 - 84300 2000 -0 7.9487374 7.5273402 6.5517756 - 84400 2000 -0 7.9487366 7.5273371 6.5517789 - 84500 2000 -0 7.9487359 7.5273321 6.5517843 - 84600 2000 -0 7.9487351 7.5273255 6.5517925 - 84700 2000 -0 7.948734 7.5273173 6.5518029 - 84800 2000 -0 7.948732 7.5273078 6.5518148 - 84900 2000 -0 7.9487288 7.5272974 6.5518282 - 85000 2000 -0 7.9487239 7.5272869 6.5518422 - 85100 2000 -0 7.9487166 7.5272769 6.5518552 - 85200 2000 -0 7.9487066 7.5272684 6.5518659 - 85300 2000 -0 7.9486935 7.5272625 6.5518726 - 85400 2000 -0 7.9486774 7.52726 6.5518732 - 85500 2000 -0 7.9486588 7.5272615 6.5518665 - 85600 2000 -0 7.9486387 7.5272673 6.5518525 - 85700 2000 -0 7.9486184 7.5272769 6.5518316 - 85800 2000 -0 7.9485993 7.5272895 6.5518058 - 85900 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88100 2000 -0 7.9485926 7.5272462 6.5518526 - 88200 2000 -0 7.9486117 7.5272327 6.5518779 - 88300 2000 -0 7.9486313 7.5272227 6.5518973 - 88400 2000 -0 7.9486498 7.5272169 6.5519096 - 88500 2000 -0 7.9486663 7.5272151 6.5519142 - 88600 2000 -0 7.9486799 7.5272169 6.5519123 - 88700 2000 -0 7.9486904 7.5272216 6.5519055 - 88800 2000 -0 7.9486979 7.5272282 6.5518954 - 88900 2000 -0 7.9487028 7.5272357 6.5518839 - 89000 2000 -0 7.9487057 7.5272433 6.5518724 - 89100 2000 -0 7.9487072 7.5272501 6.5518617 - 89200 2000 -0 7.9487076 7.5272558 6.5518526 - 89300 2000 -0 7.9487074 7.5272601 6.5518456 - 89400 2000 -0 7.9487071 7.5272626 6.5518409 - 89500 2000 -0 7.9487067 7.5272635 6.5518386 - 89600 2000 -0 7.9487065 7.5272625 6.5518391 - 89700 2000 -0 7.9487063 7.5272596 6.5518416 - 89800 2000 -0 7.9487063 7.5272548 6.5518462 - 89900 2000 -0 7.9487061 7.5272484 6.5518535 - 90000 2000 -0 7.9487056 7.5272404 6.551863 - 90100 2000 -0 7.9487043 7.5272311 6.551874 - 90200 2000 -0 7.9487018 7.527221 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7.5273066 6.5516899 - 92500 2000 -0 7.9485234 7.5273012 6.5516952 - 92600 2000 -0 7.9485229 7.527294 6.5517031 - 92700 2000 -0 7.9485229 7.5272848 6.5517139 - 92800 2000 -0 7.948524 7.5272735 6.5517283 - 92900 2000 -0 7.9485267 7.5272601 6.5517465 - 93000 2000 -0 7.9485317 7.5272448 6.5517688 - 93100 2000 -0 7.9485395 7.527228 6.5517949 - 93200 2000 -0 7.9485506 7.5272104 6.5518239 - 93300 2000 -0 7.9485649 7.527193 6.5518542 - 93400 2000 -0 7.9485821 7.5271768 6.5518835 - 93500 2000 -0 7.948601 7.527163 6.5519093 - 93600 2000 -0 7.9486206 7.5271527 6.5519294 - 93700 2000 -0 7.9486392 7.5271464 6.5519423 - 93800 2000 -0 7.9486559 7.5271442 6.5519477 - 93900 2000 -0 7.9486698 7.5271457 6.5519465 - 94000 2000 -0 7.9486807 7.5271502 6.55194 - 94100 2000 -0 7.9486885 7.5271566 6.5519303 - 94200 2000 -0 7.9486937 7.527164 6.5519188 - 94300 2000 -0 7.9486968 7.5271716 6.5519072 - 94400 2000 -0 7.9486984 7.5271785 6.5518964 - 94500 2000 -0 7.948699 7.5271843 6.5518871 - 94600 2000 -0 7.948699 7.5271887 6.5518798 - 94700 2000 -0 7.9486987 7.5271915 6.5518747 - 94800 2000 -0 7.9486984 7.5271925 6.5518721 - 94900 2000 -0 7.9486982 7.5271918 6.5518722 - 95000 2000 -0 7.9486982 7.5271891 6.5518743 - 95100 2000 -0 7.9486982 7.5271846 6.5518785 - 95200 2000 -0 7.948698 7.5271783 6.5518855 - 95300 2000 -0 7.9486978 7.5271706 6.5518946 - 95400 2000 -0 7.9486968 7.5271614 6.5519053 - 95500 2000 -0 7.9486946 7.5271514 6.5519176 - 95600 2000 -0 7.9486908 7.527141 6.5519306 - 95700 2000 -0 7.9486848 7.527131 6.551943 - 95800 2000 -0 7.948676 7.5271224 6.5519533 - 95900 2000 -0 7.9486643 7.5271161 6.55196 - 96000 2000 -0 7.9486496 7.527113 6.5519611 - 96100 2000 -0 7.9486322 7.5271138 6.5519551 - 96200 2000 -0 7.9486132 7.5271189 6.5519417 - 96300 2000 -0 7.9485937 7.5271279 6.5519214 - 96400 2000 -0 7.948575 7.5271401 6.5518957 - 96500 2000 -0 7.9485584 7.5271543 6.5518672 - 96600 2000 -0 7.9485447 7.5271695 6.5518384 - 96700 2000 -0 7.9485343 7.5271845 6.5518111 - 96800 2000 -0 7.948527 7.5271983 6.5517871 - 96900 2000 -0 7.9485224 7.5272105 6.5517671 - 97000 2000 -0 7.9485199 7.5272206 6.551751 - 97100 2000 -0 7.9485188 7.5272285 6.5517387 - 97200 2000 -0 7.9485186 7.5272343 6.5517298 - 97300 2000 -0 7.9485188 7.5272381 6.5517238 - 97400 2000 -0 7.9485191 7.52724 6.5517202 - 97500 2000 -0 7.9485192 7.5272402 6.5517188 - 97600 2000 -0 7.9485191 7.5272387 6.5517194 - 97700 2000 -0 7.9485187 7.5272354 6.551722 - 97800 2000 -0 7.9485181 7.5272305 6.5517267 - 97900 2000 -0 7.9485176 7.5272237 6.5517339 - 98000 2000 -0 7.9485176 7.5272149 6.5517439 - 98100 2000 -0 7.9485184 7.5272041 6.5517572 - 98200 2000 -0 7.9485207 7.5271913 6.5517744 - 98300 2000 -0 7.9485251 7.5271764 6.5517956 - 98400 2000 -0 7.9485322 7.52716 6.5518207 - 98500 2000 -0 7.9485424 7.5271426 6.5518489 - 98600 2000 -0 7.948556 7.527125 6.5518789 - 98700 2000 -0 7.9485724 7.5271084 6.5519086 - 98800 2000 -0 7.948591 7.5270939 6.5519354 - 98900 2000 -0 7.9486105 7.5270826 6.551957 - 99000 2000 -0 7.9486296 7.5270752 6.5519718 - 99100 2000 -0 7.9486469 7.5270719 6.5519792 - 99200 2000 -0 7.9486615 7.5270725 6.5519795 - 99300 2000 -0 7.9486732 7.5270763 6.5519743 - 99400 2000 -0 7.9486818 7.5270822 6.5519652 - 99500 2000 -0 7.9486877 7.5270895 6.551954 - 99600 2000 -0 7.9486913 7.527097 6.5519424 - 99700 2000 -0 7.9486933 7.5271042 6.5519313 - 99800 2000 -0 7.9486941 7.5271104 6.5519215 - 99900 2000 -0 7.9486942 7.5271152 6.5519136 - 100000 2000 -0 7.9486939 7.5271185 6.5519079 -Loop time of 92.4328 on 1 procs for 100000 steps with 2000 atoms - -Performance: 93473.341 tau/day, 1081.867 timesteps/s, 2.164 Matom-step/s -92.5% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 64.102 | 64.102 | 64.102 | 0.0 | 69.35 -Neigh | 2.666 | 2.666 | 2.666 | 0.0 | 2.88 -Comm | 1.205 | 1.205 | 1.205 | 0.0 | 1.30 -Output | 6.6387 | 6.6387 | 6.6387 | 0.0 | 7.18 -Modify | 16.945 | 16.945 | 16.945 | 0.0 | 18.33 -Other | | 0.8768 | | | 0.95 - -Nlocal: 2000 ave 2000 max 2000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 494 ave 494 max 494 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 9635 ave 9635 max 9635 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 9635 -Ave neighs/atom = 4.8175 -Neighbor list builds = 3285 -Dangerous builds = 0 - -Total wall time: 0:01:32 diff --git a/examples/granular/log.28Mar23.pour.heat.g++.4 b/examples/granular/log.28Mar23.pour.heat.g++.4 deleted file mode 100644 index 5cdf89d255..0000000000 --- a/examples/granular/log.28Mar23.pour.heat.g++.4 +++ /dev/null @@ -1,1167 +0,0 @@ -LAMMPS (28 Mar 2023 - Development) -# pour one types of particles into cylinder and oscillate -# temperature of the bottom plate - -variable name string heat_plate - -atom_style sphere -units lj - -############################################### -# Geometry-related parameters -############################################### - -variable boxx equal 10 -variable boxy equal 10 -variable boxz equal 50 - -variable drum_rad equal ${boxx}*0.5 -variable drum_rad equal 10*0.5 -variable drum_height equal 30 - -variable xc equal 0.5*${boxx} -variable xc equal 0.5*10 -variable yc equal 0.5*${boxx} -variable yc equal 0.5*10 -variable zc equal 0.5*${boxz} -variable zc equal 0.5*50 - -############################################### -# Particle-related parameters -############################################### -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.25 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.5 - -variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi} -variable cyl_rad_inner equal 5-1.1*${rhi} -variable cyl_rad_inner equal 5-1.1*0.5 - -variable dens equal 1.0 - -variable skin equal 0.4*${rhi} -variable skin equal 0.4*0.5 - -############# -processors * * 1 -region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} -region boxreg block 0 10 0 ${boxy} 0 ${boxz} -region boxreg block 0 10 0 10 0 ${boxz} -region boxreg block 0 10 0 10 0 50 -create_box 2 boxreg -Created orthogonal box = (0 0 0) to (10 10 50) - 2 by 2 by 1 MPI processor grid -change_box all boundary p p f -Changing box ... - -pair_style granular -pair_coeff * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 - -region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in -region curved_wall cylinder z 5 5 5 0 ${drum_height} side in -region curved_wall cylinder z 5 5 5 0 30 side in -region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in -region bottom_wall plane 5 ${yc} 0 0 0 1 side in -region bottom_wall plane 5 5 0 0 0 1 side in - -region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz} -region insreg cylinder z 5 5 4.45 ${drum_height} ${boxz} -region insreg cylinder z 5 5 4.45 30 ${boxz} -region insreg cylinder z 5 5 4.45 30 50 - -fix 0 all property/atom temperature heatflow -WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:194) -fix 1 all balance 100 1.0 shift xy 5 1.1 -fix 2 all nve/sphere -fix 3 all heat/flow constant 1.0 -fix grav all gravity 10 vector 0 0 -1 -fix ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens} -fix ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 594 every 400 steps, 1000 by step 401 -fix ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens} -fix ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 594 every 400 steps, 1000 by step 401 - -comm_modify vel yes - -neighbor ${skin} bin -neighbor 0.2 bin -neigh_modify delay 0 every 1 check yes - -variable oscillate equal 1.0*sin(step*0.0001) - -fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall -fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate - -thermo_style custom step atoms ke pxx pyy pzz -thermo_modify lost warn -thermo 100 - -timestep 0.001 - -#dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow - -run 100000 -Generated 0 of 1 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 = 1.2 - ghost atom cutoff = 1.2 - binsize = 0.6, bins = 17 17 84 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair granular, perpetual - attributes: half, newton on, size, history - pair build: half/size/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes - Step Atoms KinEng Pxx Pyy Pzz - 0 0 -0 0 0 0 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 100 536 -0 0 0 7.4220499 - 200 536 -0 0 0 10.753096 - 300 536 -0 0 0 13.500241 - 400 536 -0 0 0 18.036636 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 500 903 -0 0 0 25.955524 - 600 903 -0 0 0 32.116907 - 700 903 -0 0.03620165 0.033499977 32.179357 - 800 903 -0 0.2106713 0.26431108 36.206318 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 900 1265 -0 0.2667335 0.20266671 44.177757 - 1000 1265 -0 0.51829265 0.67739212 49.904079 - 1100 1265 -0 0.87525564 0.6604066 53.13465 - 1200 1265 -0 0.8016023 0.82120199 54.27487 -WARNING: Fewer insertions than requested (../fix_pour.cpp:681) - 1300 1618 -0 1.0922969 1.2299526 61.033455 - 1400 1618 -0 3.4739827 3.2058732 60.989867 - 1500 1618 -0 2.952107 2.7920855 61.208615 - 1600 1618 -0 3.4540208 3.5863396 62.262722 - 1700 2000 -0 3.8875418 4.0835421 69.087737 - 1800 2000 -0 4.1780246 5.0584026 70.734293 - 1900 2000 -0 4.5873576 4.7767119 76.481264 - 2000 2000 -0 7.1355414 6.9027373 76.136305 - 2100 2000 -0 7.3292721 6.9457021 74.022659 - 2200 2000 -0 9.1771132 9.0399042 72.911506 - 2300 2000 -0 9.5743887 10.359952 70.996904 - 2400 2000 -0 12.1002 12.023765 68.246157 - 2500 2000 -0 10.68678 11.126488 59.337387 - 2600 2000 -0 10.444117 10.845713 57.115639 - 2700 2000 -0 12.012219 11.766618 56.397063 - 2800 2000 -0 12.987283 13.30882 55.411279 - 2900 2000 -0 11.55722 12.213726 48.690822 - 3000 2000 -0 11.124576 11.369397 43.425073 - 3100 2000 -0 12.54896 12.507632 45.15522 - 3200 2000 -0 13.119307 13.345554 41.469993 - 3300 2000 -0 12.07449 11.769699 32.849662 - 3400 2000 -0 11.409224 11.606583 28.228622 - 3500 2000 -0 13.30178 13.057278 28.120788 - 3600 2000 -0 12.362318 12.451842 22.030785 - 3700 2000 -0 10.065639 10.350313 14.404919 - 3800 2000 -0 9.2215449 9.4216178 10.78298 - 3900 2000 -0 9.1484555 9.2548793 9.4609704 - 4000 2000 -0 8.7679202 8.7720055 7.9592505 - 4100 2000 -0 7.9639161 8.0843783 6.2748484 - 4200 2000 -0 7.4475613 7.662972 5.7240274 - 4300 2000 -0 7.3834943 7.5643205 5.8884721 - 4400 2000 -0 7.5767328 7.7567295 6.4335134 - 4500 2000 -0 7.6350768 7.7802709 6.5220595 - 4600 2000 -0 7.5680597 7.7360764 6.2252142 - 4700 2000 -0 7.5455586 7.7200666 6.1870466 - 4800 2000 -0 7.5889323 7.7502568 6.3364001 - 4900 2000 -0 7.5976185 7.7506557 6.3511631 - 5000 2000 -0 7.5729575 7.7396108 6.226979 - 5100 2000 -0 7.5828423 7.7333361 6.2543182 - 5200 2000 -0 7.5997211 7.7682298 6.3300795 - 5300 2000 -0 7.5951405 7.7598744 6.3224087 - 5400 2000 -0 7.5703525 7.7452048 6.2321318 - 5500 2000 -0 7.5893936 7.7516359 6.2777047 - 5600 2000 -0 7.596363 7.7645306 6.3388976 - 5700 2000 -0 7.5889409 7.7570078 6.2848334 - 5800 2000 -0 7.5820271 7.7456337 6.2569579 - 5900 2000 -0 7.5946475 7.7646155 6.3117599 - 6000 2000 -0 7.5979789 7.7656429 6.3160667 - 6100 2000 -0 7.586255 7.7584393 6.2682341 - 6200 2000 -0 7.5860817 7.7574904 6.2792591 - 6300 2000 -0 7.5952765 7.7646058 6.3189922 - 6400 2000 -0 7.5996199 7.7770424 6.2986723 - 6500 2000 -0 7.5902888 7.7688566 6.2761571 - 6600 2000 -0 7.5950388 7.76863 6.2895943 - 6700 2000 -0 7.5966236 7.7691368 6.302048 - 6800 2000 -0 7.5939532 7.7641262 6.2726096 - 6900 2000 -0 7.5951993 7.7682327 6.2895245 - 7000 2000 -0 7.6023185 7.7697092 6.3080702 - 7100 2000 -0 7.5960578 7.7674031 6.2848334 - 7200 2000 -0 7.5982345 7.7654466 6.2788045 - 7300 2000 -0 7.6023187 7.7710769 6.3041624 - 7400 2000 -0 7.5974296 7.7673886 6.283173 - 7500 2000 -0 7.5973168 7.7670675 6.2788593 - 7600 2000 -0 7.5996473 7.7703847 6.2996016 - 7700 2000 -0 7.5973523 7.7680426 6.2917276 - 7800 2000 -0 7.5955633 7.7663282 6.2774422 - 7900 2000 -0 7.596774 7.7680408 6.2913039 - 8000 2000 -0 7.5990211 7.7682504 6.2971218 - 8100 2000 -0 7.5969667 7.7674553 6.2827596 - 8200 2000 -0 7.5968217 7.768405 6.2864438 - 8300 2000 -0 7.6003301 7.7675972 6.2968783 - 8400 2000 -0 7.5968968 7.7675447 6.2851363 - 8500 2000 -0 7.5964945 7.7664669 6.2821348 - 8600 2000 -0 7.59847 7.7686981 6.2935599 - 8700 2000 -0 7.5973531 7.7680237 6.2892401 - 8800 2000 -0 7.5962388 7.7660642 6.2824211 - 8900 2000 -0 7.5974758 7.7679467 6.2894374 - 9000 2000 -0 7.5980837 7.7680794 6.2922818 - 9100 2000 -0 7.5964734 7.766756 6.2837584 - 9200 2000 -0 7.5970307 7.7673294 6.2867417 - 9300 2000 -0 7.5979654 7.7680887 6.2924025 - 9400 2000 -0 7.5968814 7.7671306 6.2861078 - 9500 2000 -0 7.5967607 7.7670542 6.2853516 - 9600 2000 -0 7.5978051 7.7679583 6.2911802 - 9700 2000 -0 7.597238 7.767496 6.2880951 - 9800 2000 -0 7.596697 7.7670074 6.2853135 - 9900 2000 -0 7.5974854 7.7676519 6.2894109 - 10000 2000 -0 7.5974415 7.7676866 6.2894089 - 10100 2000 -0 7.5968332 7.7671611 6.2858705 - 10200 2000 -0 7.5971895 7.7673771 6.2881001 - 10300 2000 -0 7.5974344 7.7675998 6.2897713 - 10400 2000 -0 7.5969756 7.767279 6.2867879 - 10500 2000 -0 7.5970506 7.7672894 6.2872789 - 10600 2000 -0 7.5973817 7.7675529 6.2895398 - 10700 2000 -0 7.597085 7.7673281 6.2876393 - 10800 2000 -0 7.5969757 7.7672429 6.2869852 - 10900 2000 -0 7.5973016 7.7675261 6.2890364 - 11000 2000 -0 7.5971776 7.7674059 6.2882417 - 11100 2000 -0 7.596955 7.7672303 6.2870489 - 11200 2000 -0 7.5971842 7.7674346 6.288507 - 11300 2000 -0 7.5972149 7.7674441 6.2885796 - 11400 2000 -0 7.5969922 7.7672746 6.2872884 - 11500 2000 -0 7.5970948 7.7673717 6.2880589 - 11600 2000 -0 7.5971991 7.7674426 6.2886788 - 11700 2000 -0 7.5970217 7.7673051 6.2876396 - 11800 2000 -0 7.5970385 7.767356 6.2877736 - 11900 2000 -0 7.5971592 7.7674896 6.2885954 - 12000 2000 -0 7.5970437 7.7673831 6.2879896 - 12100 2000 -0 7.5969799 7.7673414 6.2876892 - 12200 2000 -0 7.597104 7.7674691 6.2883867 - 12300 2000 -0 7.5970688 7.7674421 6.2882073 - 12400 2000 -0 7.5969667 7.7673544 6.2877266 - 12500 2000 -0 7.5970342 7.7674299 6.2881961 - 12600 2000 -0 7.5970575 7.7674563 6.2883162 - 12700 2000 -0 7.5969702 7.7673919 6.2878499 - 12800 2000 -0 7.5969875 7.7674105 6.2880279 - 12900 2000 -0 7.5970261 7.7674542 6.2883236 - 13000 2000 -0 7.5969638 7.7674093 6.2880003 - 13100 2000 -0 7.5969523 7.7674055 6.2879583 - 13200 2000 -0 7.5969948 7.7674543 6.2882605 - 13300 2000 -0 7.5969671 7.7674324 6.2881167 - 13400 2000 -0 7.5969481 7.7674096 6.2879707 - 13500 2000 -0 7.5969704 7.7674472 6.2881927 - 13600 2000 -0 7.5969604 7.7674502 6.2881801 - 13700 2000 -0 7.5969111 7.7674226 6.2880031 - 13800 2000 -0 7.5969206 7.7674314 6.288133 - 13900 2000 -0 7.5969259 7.7674429 6.2882037 - 14000 2000 -0 7.5968972 7.7674314 6.2880579 - 14100 2000 -0 7.5968963 7.7674369 6.2880968 - 14200 2000 -0 7.5969042 7.7674469 6.2882024 - 14300 2000 -0 7.5968803 7.7674344 6.2881112 - 14400 2000 -0 7.59687 7.7674353 6.2880896 - 14500 2000 -0 7.5968808 7.7674514 6.2881879 - 14600 2000 -0 7.5968666 7.7674452 6.28815 - 14700 2000 -0 7.5968485 7.7674368 6.2880988 - 14800 2000 -0 7.5968535 7.767448 6.2881738 - 14900 2000 -0 7.5968474 7.7674514 6.2881775 - 15000 2000 -0 7.5968308 7.7674448 6.2881173 - 15100 2000 -0 7.5968288 7.7674504 6.2881599 - 15200 2000 -0 7.5968259 7.7674545 6.2881943 - 15300 2000 -0 7.5968096 7.7674493 6.2881446 - 15400 2000 -0 7.5968036 7.7674548 6.2881534 - 15500 2000 -0 7.5968025 7.7674625 6.2881974 - 15600 2000 -0 7.5967877 7.7674575 6.2881698 - 15700 2000 -0 7.5967763 7.7674574 6.2881574 - 15800 2000 -0 7.5967748 7.7674674 6.2881956 - 15900 2000 -0 7.5967648 7.7674695 6.2881883 - 16000 2000 -0 7.5967506 7.7674666 6.2881665 - 16100 2000 -0 7.5967447 7.7674721 6.2881929 - 16200 2000 -0 7.596737 7.7674775 6.2882018 - 16300 2000 -0 7.596724 7.7674779 6.2881798 - 16400 2000 -0 7.5967156 7.7674817 6.2881911 - 16500 2000 -0 7.5967078 7.7674863 6.2882086 - 16600 2000 -0 7.5966952 7.7674871 6.288195 - 16700 2000 -0 7.5966855 7.7674905 6.288195 - 16800 2000 -0 7.5966849 7.7675018 6.2882111 - 16900 2000 -0 7.5966659 7.767499 6.2882084 - 17000 2000 -0 7.5966553 7.7674989 6.288203 - 17100 2000 -0 7.5966481 7.7675039 6.288216 - 17200 2000 -0 7.5966391 7.7675079 6.2882174 - 17300 2000 -0 7.5966284 7.7675095 6.2882114 - 17400 2000 -0 7.5966197 7.7675124 6.2882207 - 17500 2000 -0 7.5966116 7.7675184 6.2882274 - 17600 2000 -0 7.5966015 7.7675179 6.2882213 - 17700 2000 -0 7.596598 7.7675217 6.2882271 - 17800 2000 -0 7.5965839 7.7675249 6.2882319 - 17900 2000 -0 7.5965764 7.7675277 6.2882321 - 18000 2000 -0 7.5965694 7.7675324 6.2882345 - 18100 2000 -0 7.5965606 7.7675381 6.288242 - 18200 2000 -0 7.5965529 7.7675402 6.2882446 - 18300 2000 -0 7.5965448 7.7675416 6.2882447 - 18400 2000 -0 7.5965376 7.7675437 6.2882479 - 18500 2000 -0 7.5965312 7.7675449 6.2882502 - 18600 2000 -0 7.5965234 7.7675465 6.2882488 - 18700 2000 -0 7.5965164 7.7675489 6.2882532 - 18800 2000 -0 7.5965092 7.7675524 6.2882585 - 18900 2000 -0 7.5965015 7.7675553 6.2882605 - 19000 2000 -0 7.5964943 7.7675579 6.288263 - 19100 2000 -0 7.5964874 7.7675604 6.2882669 - 19200 2000 -0 7.59648 7.7675614 6.2882681 - 19300 2000 -0 7.5964723 7.7675626 6.2882686 - 19400 2000 -0 7.596465 7.7675656 6.2882725 - 19500 2000 -0 7.5964572 7.7675691 6.2882763 - 19600 2000 -0 7.5964488 7.767572 6.2882784 - 19700 2000 -0 7.5964406 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6.290395 - 89600 2000 -0 7.5937814 7.7673033 6.2903989 - 89700 2000 -0 7.593774 7.7673021 6.2904033 - 89800 2000 -0 7.5937665 7.7673008 6.2904075 - 89900 2000 -0 7.5937592 7.7672994 6.2904116 - 90000 2000 -0 7.593752 7.7672979 6.2904159 - 90100 2000 -0 7.5937449 7.7672964 6.2904203 - 90200 2000 -0 7.593738 7.7672948 6.2904245 - 90300 2000 -0 7.5937313 7.7672931 6.2904288 - 90400 2000 -0 7.5937247 7.7672914 6.2904332 - 90500 2000 -0 7.5937212 7.7672898 6.2904372 - 90600 2000 -0 7.5937109 7.7672874 6.2904407 - 90700 2000 -0 7.5937069 7.7672852 6.2904466 - 90800 2000 -0 7.5937012 7.7672832 6.2904508 - 90900 2000 -0 7.5936954 7.7672808 6.2904539 - 91000 2000 -0 7.5936902 7.7672783 6.2904586 - 91100 2000 -0 7.5936853 7.7672761 6.2904639 - 91200 2000 -0 7.5936801 7.7672734 6.290467 - 91300 2000 -0 7.5936753 7.7672708 6.2904714 - 91400 2000 -0 7.5936707 7.7672683 6.2904767 - 91500 2000 -0 7.5936659 7.7672655 6.2904805 - 91600 2000 -0 7.5936611 7.7672627 6.2904845 - 91700 2000 -0 7.5936566 7.76726 6.2904899 - 91800 2000 -0 7.5936518 7.7672571 6.2904943 - 91900 2000 -0 7.5936469 7.7672543 6.2904983 - 92000 2000 -0 7.5936421 7.7672515 6.2905034 - 92100 2000 -0 7.5936371 7.7672488 6.2905081 - 92200 2000 -0 7.5936318 7.7672461 6.2905122 - 92300 2000 -0 7.5936265 7.7672435 6.290517 - 92400 2000 -0 7.5936211 7.767241 6.2905217 - 92500 2000 -0 7.5936154 7.7672386 6.2905258 - 92600 2000 -0 7.5936095 7.7672363 6.2905302 - 92700 2000 -0 7.5936035 7.7672343 6.2905348 - 92800 2000 -0 7.5935971 7.7672324 6.2905388 - 92900 2000 -0 7.5935906 7.7672307 6.2905428 - 93000 2000 -0 7.5935838 7.7672293 6.2905471 - 93100 2000 -0 7.5935769 7.7672279 6.2905511 - 93200 2000 -0 7.5935698 7.7672265 6.2905549 - 93300 2000 -0 7.5935625 7.7672254 6.290559 - 93400 2000 -0 7.5935551 7.7672242 6.290563 - 93500 2000 -0 7.5935476 7.7672231 6.2905668 - 93600 2000 -0 7.5935401 7.7672219 6.2905708 - 93700 2000 -0 7.5935325 7.7672208 6.290575 - 93800 2000 -0 7.5935248 7.7672196 6.2905789 - 93900 2000 -0 7.5935172 7.7672184 6.290583 - 94000 2000 -0 7.5935097 7.767217 6.2905873 - 94100 2000 -0 7.5935023 7.7672156 6.2905915 - 94200 2000 -0 7.593495 7.767214 6.2905957 - 94300 2000 -0 7.5934878 7.7672123 6.2906 - 94400 2000 -0 7.5934808 7.7672106 6.2906044 - 94500 2000 -0 7.593474 7.7672087 6.2906086 - 94600 2000 -0 7.5934675 7.7672069 6.290613 - 94700 2000 -0 7.5934609 7.7672048 6.2906173 - 94800 2000 -0 7.5934577 7.7672024 6.2906217 - 94900 2000 -0 7.5934471 7.767201 6.2906246 - 95000 2000 -0 7.5934428 7.7671984 6.2906309 - 95100 2000 -0 7.5934372 7.7671962 6.2906347 - 95200 2000 -0 7.5934313 7.7671938 6.2906378 - 95300 2000 -0 7.5934261 7.7671914 6.290643 - 95400 2000 -0 7.5934211 7.7671891 6.2906478 - 95500 2000 -0 7.5934157 7.7671863 6.2906508 - 95600 2000 -0 7.5934109 7.7671838 6.2906556 - 95700 2000 -0 7.5934061 7.7671813 6.2906607 - 95800 2000 -0 7.5934012 7.7671785 6.2906643 - 95900 2000 -0 7.5933963 7.7671757 6.2906686 - 96000 2000 -0 7.5933917 7.767173 6.2906739 - 96100 2000 -0 7.5933867 7.7671702 6.290678 - 96200 2000 -0 7.5933817 7.7671673 6.2906822 - 96300 2000 -0 7.5933768 7.7671646 6.2906873 - 96400 2000 -0 7.5933716 7.7671619 6.2906918 - 96500 2000 -0 7.5933663 7.7671592 6.2906959 - 96600 2000 -0 7.5933609 7.7671567 6.2907008 - 96700 2000 -0 7.5933553 7.7671542 6.2907054 - 96800 2000 -0 7.5933494 7.7671518 6.2907095 - 96900 2000 -0 7.5933434 7.7671496 6.2907139 - 97000 2000 -0 7.5933372 7.7671476 6.2907184 - 97100 2000 -0 7.5933308 7.7671456 6.2907224 - 97200 2000 -0 7.5933242 7.7671437 6.2907265 - 97300 2000 -0 7.5933174 7.7671421 6.2907308 - 97400 2000 -0 7.5933105 7.7671404 6.2907348 - 97500 2000 -0 7.5933033 7.7671389 6.2907386 - 97600 2000 -0 7.5932961 7.7671375 6.2907428 - 97700 2000 -0 7.5932888 7.7671359 6.2907468 - 97800 2000 -0 7.5932813 7.7671343 6.2907507 - 97900 2000 -0 7.5932739 7.7671327 6.2907548 - 98000 2000 -0 7.5932664 7.7671312 6.290759 - 98100 2000 -0 7.5932588 7.7671296 6.290763 - 98200 2000 -0 7.5932513 7.7671279 6.2907672 - 98300 2000 -0 7.5932438 7.7671262 6.2907715 - 98400 2000 -0 7.5932364 7.7671245 6.2907757 - 98500 2000 -0 7.5932291 7.7671226 6.2907799 - 98600 2000 -0 7.5932219 7.7671208 6.2907843 - 98700 2000 -0 7.5932149 7.7671188 6.2907886 - 98800 2000 -0 7.593208 7.7671167 6.2907928 - 98900 2000 -0 7.5932013 7.7671147 6.2907972 - 99000 2000 -0 7.5931948 7.7671125 6.2908015 - 99100 2000 -0 7.5931916 7.7671102 6.2908061 - 99200 2000 -0 7.5931818 7.7671085 6.2908089 - 99300 2000 -0 7.5931764 7.7671057 6.2908152 - 99400 2000 -0 7.5931708 7.7671032 6.2908188 - 99500 2000 -0 7.593165 7.7671007 6.290822 - 99600 2000 -0 7.5931598 7.7670982 6.2908274 - 99700 2000 -0 7.5931546 7.7670957 6.2908319 - 99800 2000 -0 7.5931492 7.7670928 6.2908349 - 99900 2000 -0 7.5931443 7.7670902 6.29084 - 100000 2000 -0 7.5931395 7.7670875 6.2908449 -Loop time of 30.0046 on 4 procs for 100000 steps with 2000 atoms - -Performance: 287955.602 tau/day, 3332.819 timesteps/s, 6.666 Matom-step/s -96.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 14.456 | 15.429 | 16.749 | 23.8 | 51.42 -Neigh | 0.50522 | 0.53511 | 0.56337 | 3.4 | 1.78 -Comm | 4.8655 | 6.3036 | 7.267 | 39.7 | 21.01 -Output | 0.018666 | 0.021667 | 0.030382 | 3.4 | 0.07 -Modify | 6.9997 | 7.0865 | 7.1678 | 2.3 | 23.62 -Other | | 0.6286 | | | 2.09 - -Nlocal: 500 ave 504 max 496 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 545.75 ave 553 max 538 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 2409.75 ave 2523 max 2343 min -Histogram: 1 1 0 1 0 0 0 0 0 1 - -Total # of neighbors = 9639 -Ave neighs/atom = 4.8195 -Neighbor list builds = 3151 -Dangerous builds = 0 - -Total wall time: 0:00:30 diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index a4e76aa87a..65cc356739 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -61,6 +61,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; extscalar = 0; time_depend = 1; + initialize_flag = 0; if (!atom->radius_flag || !atom->rmass_flag) error->all(FLERR, "Fix pour requires atom attributes radius, rmass"); @@ -156,10 +157,6 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : memory->create(coords, natom_max, 4, "pour:coords"); memory->create(imageflags, natom_max, "pour:imageflags"); - // find max atom and molecule IDs just once - - if (idnext) find_maxid(); - // random number generator, same for all procs // warm up the generator 30x to avoid correlations in first-particle // positions if runs are repeated with consecutive seeds @@ -173,95 +170,6 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : MPI_Comm_size(world, &nprocs); recvcounts = new int[nprocs]; displs = new int[nprocs]; - - // grav = gravity in distance/time^2 units - // assume grav = -magnitude at this point, enforce in init() - - auto fixlist = modify->get_fix_by_style("^gravity"); - if (fixlist.size() != 1) - error->all(FLERR, "There must be exactly one fix gravity defined for fix pour"); - auto fixgrav = dynamic_cast(fixlist.front()); - - grav = -fixgrav->magnitude * force->ftm2v; - - // nfreq = timesteps between insertions - // should be time for a particle to fall from top of insertion region - // to bottom, taking into account that the region may be moving - // set these 2 eqs equal to each other, solve for smallest positive t - // x = zhi + vz*t + 1/2 grav t^2 - // x = zlo + rate*t - // gives t = [-(vz-rate) - sqrt((vz-rate)^2 - 2*grav*(zhi-zlo))] / grav - // where zhi-zlo > 0, grav < 0, and vz & rate can be either > 0 or < 0 - - double v_relative, delta; - if (domain->dimension == 3) { - v_relative = vz - rate; - delta = zhi - zlo; - } else { - v_relative = vy - rate; - delta = yhi - ylo; - } - double t = (-v_relative - sqrt(v_relative * v_relative - 2.0 * grav * delta)) / grav; - nfreq = static_cast(t / update->dt + 0.5); - - // 1st insertion on next timestep - - force_reneighbor = 1; - next_reneighbor = update->ntimestep + 1; - nfirst = next_reneighbor; - ninserted = 0; - - // nper = # to insert each time - // depends on specified volume fraction - // volume = volume of insertion region - // volume_one = volume of inserted particle (with max possible radius) - // in 3d, ensure dy >= 1, for quasi-2d simulations - - double volume, volume_one = 1.0; - - molradius_max = 0.0; - if (mode == MOLECULE) { - for (int i = 0; i < nmol; i++) molradius_max = MAX(molradius_max, onemols[i]->molradius); - } - - if (domain->dimension == 3) { - if (region_style == 1) { - double dy = yhi - ylo; - if (dy < 1.0) dy = 1.0; - volume = (xhi - xlo) * dy * (zhi - zlo); - } else - volume = MY_PI * rc * rc * (zhi - zlo); - if (mode == MOLECULE) { - volume_one = MY_4PI3 * molradius_max * molradius_max * molradius_max; - } else if (dstyle == ONE || dstyle == RANGE) { - volume_one = MY_4PI3 * radius_max * radius_max * radius_max; - } else if (dstyle == POLY) { - volume_one = 0.0; - for (int i = 0; i < npoly; i++) - volume_one += (MY_4PI3 * radius_poly[i] * radius_poly[i] * radius_poly[i]) * frac_poly[i]; - } - } else { - volume = (xhi - xlo) * (yhi - ylo); - if (mode == MOLECULE) { - volume_one = MY_PI * molradius_max * molradius_max; - } else if (dstyle == ONE || dstyle == RANGE) { - volume_one = MY_PI * radius_max * radius_max; - } else if (dstyle == POLY) { - volume_one = 0.0; - for (int i = 0; i < npoly; i++) - volume_one += (MY_PI * radius_poly[i] * radius_poly[i]) * frac_poly[i]; - } - } - - nper = static_cast(volfrac * volume / volume_one); - if (nper == 0) error->all(FLERR, "Fix pour insertion count per timestep is 0"); - int nfinal = update->ntimestep + 1 + ((bigint) ninsert - 1) / nper * nfreq; - - // print stats - - if (me == 0) - utils::logmesg(lmp, "Particle insertion: {} every {} steps, {} by step {}\n", nper, nfreq, - ninsert, nfinal); } /* ---------------------------------------------------------------------- */ @@ -299,9 +207,7 @@ void FixPour::init() region = domain->get_region_by_id(idregion); if (!region) error->all(FLERR, "Fix pour region {} does not exist", idregion); - // ensure gravity fix (still) exists - // for 3d must point in -z, for 2d must point in -y - // else insertion cannot work + // Find gravity fix auto fixlist = modify->get_fix_by_style("^gravity"); if (fixlist.size() != 1) @@ -310,6 +216,108 @@ void FixPour::init() if (fixgrav->varflag != FixGravity::CONSTANT) error->all(FLERR, "Fix gravity for fix pour must be constant"); + // Perform one time initialization operations + // outside of constructor in case fix definition precedes timestep definition/atom creation + + if (!initialize_flag) { + initialize_flag = 1; + + // find max atom and molecule IDs just once + + if (idnext) find_maxid(); + + // grav = gravity in distance/time^2 units + // assume grav = -magnitude at this point, enforce in init() + + grav = -fixgrav->magnitude * force->ftm2v; + + // nfreq = timesteps between insertions + // should be time for a particle to fall from top of insertion region + // to bottom, taking into account that the region may be moving + // set these 2 eqs equal to each other, solve for smallest positive t + // x = zhi + vz*t + 1/2 grav t^2 + // x = zlo + rate*t + // gives t = [-(vz-rate) - sqrt((vz-rate)^2 - 2*grav*(zhi-zlo))] / grav + // where zhi-zlo > 0, grav < 0, and vz & rate can be either > 0 or < 0 + + double v_relative, delta; + if (domain->dimension == 3) { + v_relative = vz - rate; + delta = zhi - zlo; + } else { + v_relative = vy - rate; + delta = yhi - ylo; + } + double t = (-v_relative - sqrt(v_relative * v_relative - 2.0 * grav * delta)) / grav; + nfreq = static_cast(t / update->dt + 0.5); + + // 1st insertion on next timestep + + force_reneighbor = 1; + next_reneighbor = update->ntimestep + 1; + nfirst = next_reneighbor; + ninserted = 0; + + // nper = # to insert each time + // depends on specified volume fraction + // volume = volume of insertion region + // volume_one = volume of inserted particle (with max possible radius) + // in 3d, ensure dy >= max diameter, for quasi-2d simulations + + double volume, volume_one = 1.0; + + molradius_max = 0.0; + if (mode == MOLECULE) { + for (int i = 0; i < nmol; i++) molradius_max = MAX(molradius_max, onemols[i]->molradius); + } + + if (domain->dimension == 3) { + if (region_style == 1) { + double dy = yhi - ylo; + if (dy < (2 * radius_max)) dy = (2 * radius_max); + volume = (xhi - xlo) * dy * (zhi - zlo); + } else + volume = MY_PI * rc * rc * (zhi - zlo); + if (mode == MOLECULE) { + volume_one = MY_4PI3 * molradius_max * molradius_max * molradius_max; + } else if (dstyle == ONE || dstyle == RANGE) { + volume_one = MY_4PI3 * radius_max * radius_max * radius_max; + } else if (dstyle == POLY) { + volume_one = 0.0; + for (int i = 0; i < npoly; i++) + volume_one += (MY_4PI3 * radius_poly[i] * radius_poly[i] * radius_poly[i]) * frac_poly[i]; + } + } else { + volume = (xhi - xlo) * (yhi - ylo); + if (mode == MOLECULE) { + volume_one = MY_PI * molradius_max * molradius_max; + } else if (dstyle == ONE || dstyle == RANGE) { + volume_one = MY_PI * radius_max * radius_max; + } else if (dstyle == POLY) { + volume_one = 0.0; + for (int i = 0; i < npoly; i++) + volume_one += (MY_PI * radius_poly[i] * radius_poly[i]) * frac_poly[i]; + } + } + + nper = static_cast(volfrac * volume / volume_one); + if (nper == 0) error->all(FLERR, "Fix pour insertion count per timestep is 0"); + int nfinal = update->ntimestep + 1 + ((bigint) ninsert - 1) / nper * nfreq; + + // print stats + + if (me == 0) + utils::logmesg(lmp, "Particle insertion: {} every {} steps, {} by step {}\n", nper, nfreq, + ninsert, nfinal); + } + + // ensure gravity fix (still) exists + // for 3d must point in -z, for 2d must point in -y + // else insertion cannot work + + double gnew = -fixgrav->magnitude * force->ftm2v; + if (gnew != grav) error->all(FLERR, "Gravity changed since fix pour was created"); + double xgrav = fixgrav->xgrav; double ygrav = fixgrav->ygrav; double zgrav = fixgrav->zgrav; @@ -322,9 +330,6 @@ void FixPour::init() error->all(FLERR, "Gravity must point in -y to use with fix pour in 2d"); } - double gnew = -fixgrav->magnitude * force->ftm2v; - if (gnew != grav) error->all(FLERR, "Gravity changed since fix pour was created"); - // if rigidflag defined, check for rigid/small fix // its molecule template must be same as this one @@ -895,13 +900,13 @@ void FixPour::options(int narg, char **arg) int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg], "region") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour region", error); region = domain->get_region_by_id(arg[iarg + 1]); if (!region) error->all(FLERR, "Fix pour region {} does not exist", arg[iarg + 1]); idregion = utils::strdup(arg[iarg + 1]); iarg += 2; } else if (strcmp(arg[iarg], "mol") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour mol", error); int imol = atom->find_molecule(arg[iarg + 1]); if (imol == -1) error->all(FLERR, "Molecule template ID for fix pour does not exist"); mode = MOLECULE; @@ -914,37 +919,37 @@ void FixPour::options(int narg, char **arg) molfrac[nmol - 1] = 1.0; iarg += 2; } else if (strcmp(arg[iarg], "molfrac") == 0) { - if (mode != MOLECULE) error->all(FLERR, "Illegal fix pour command"); - if (iarg + nmol + 1 > narg) error->all(FLERR, "Illegal fix pour command"); + if (mode != MOLECULE) error->all(FLERR, "Illegal fix pour command, must specify mol keyword before molfrac"); + if (iarg + nmol + 1 > narg) utils::missing_cmd_args(FLERR, "pour molfrac", error); molfrac[0] = utils::numeric(FLERR, arg[iarg + 1], false, lmp); for (int i = 1; i < nmol; i++) molfrac[i] = molfrac[i - 1] + utils::numeric(FLERR, arg[iarg + i + 1], false, lmp); if (molfrac[nmol - 1] < 1.0 - EPSILON || molfrac[nmol - 1] > 1.0 + EPSILON) - error->all(FLERR, "Illegal fix pour command"); + error->all(FLERR, "Illegal fix pour command molfrac: {}", molfrac[nmol - 1]); molfrac[nmol - 1] = 1.0; iarg += nmol + 1; } else if (strcmp(arg[iarg], "rigid") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour rigid", error); delete[] idrigid; idrigid = utils::strdup(arg[iarg + 1]); rigidflag = 1; iarg += 2; } else if (strcmp(arg[iarg], "shake") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour shake", error); delete[] idshake; idshake = utils::strdup(arg[iarg + 1]); shakeflag = 1; iarg += 2; } else if (strcmp(arg[iarg], "id") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour id", error); if (strcmp(arg[iarg + 1], "max") == 0) idnext = 0; else if (strcmp(arg[iarg + 1], "next") == 0) idnext = 1; else - error->all(FLERR, "Illegal fix pour command"); + error->all(FLERR, "Illegal fix pour command id argument: {}", arg[iarg + 1]); iarg += 2; } else if (strcmp(arg[iarg], "ignore") == 0) { @@ -954,27 +959,27 @@ void FixPour::options(int narg, char **arg) iarg += 1; } else if (strcmp(arg[iarg], "diam") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour diam", error); if (strcmp(arg[iarg + 1], "one") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour diam one", error); dstyle = ONE; radius_one = 0.5 * utils::numeric(FLERR, arg[iarg + 2], false, lmp); radius_max = radius_one; iarg += 3; } else if (strcmp(arg[iarg + 1], "range") == 0) { - if (iarg + 4 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "pour diam range", error); dstyle = RANGE; radius_lo = 0.5 * utils::numeric(FLERR, arg[iarg + 2], false, lmp); radius_hi = 0.5 * utils::numeric(FLERR, arg[iarg + 3], false, lmp); - if (radius_lo > radius_hi) error->all(FLERR, "Illegal fix pour command"); + if (radius_lo > radius_hi) error->all(FLERR, "Illegal fix pour radii: {} exceeds {}", radius_lo, radius_hi); radius_max = radius_hi; iarg += 4; } else if (strcmp(arg[iarg + 1], "poly") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour diam poly", error); dstyle = POLY; npoly = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); - if (npoly <= 0) error->all(FLERR, "Illegal fix pour command"); - if (iarg + 3 + 2 * npoly > narg) error->all(FLERR, "Illegal fix pour command"); + if (npoly <= 0) error->all(FLERR, "Illegal fix pour poly number: {}", npoly); + if (iarg + 3 + 2 * npoly > narg) utils::missing_cmd_args(FLERR, "pour diam poly", error); radius_poly = new double[npoly]; frac_poly = new double[npoly]; iarg += 3; @@ -982,8 +987,10 @@ void FixPour::options(int narg, char **arg) for (int i = 0; i < npoly; i++) { radius_poly[i] = 0.5 * utils::numeric(FLERR, arg[iarg++], false, lmp); frac_poly[i] = utils::numeric(FLERR, arg[iarg++], false, lmp); - if (radius_poly[i] <= 0.0 || frac_poly[i] < 0.0) - error->all(FLERR, "Illegal fix pour command"); + if (radius_poly[i] <= 0.0) + error->all(FLERR, "Illegal fix pour poly radius: {}", radius_poly[i]); + if (frac_poly[i] < 0.0) + error->all(FLERR, "Illegal fix pour poly fraction: {}", frac_poly[i]); radius_max = MAX(radius_max, radius_poly[i]); } double sum = 0.0; @@ -994,41 +1001,42 @@ void FixPour::options(int narg, char **arg) error->all(FLERR, "Illegal fix pour command"); } else if (strcmp(arg[iarg], "dens") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour dens", error); density_lo = utils::numeric(FLERR, arg[iarg + 1], false, lmp); density_hi = utils::numeric(FLERR, arg[iarg + 2], false, lmp); - if (density_lo > density_hi) error->all(FLERR, "Illegal fix pour command"); + if (density_lo > density_hi) error->all(FLERR, "Illegal fix pour densities: {} exceeds {}", density_lo, density_hi); iarg += 3; } else if (strcmp(arg[iarg], "vol") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour vol", error); volfrac = utils::numeric(FLERR, arg[iarg + 1], false, lmp); maxattempt = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); iarg += 3; } else if (strcmp(arg[iarg], "rate") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour rate", error); rate = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "vel") == 0) { if (domain->dimension == 3) { - if (iarg + 6 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "pour vel", error); vxlo = utils::numeric(FLERR, arg[iarg + 1], false, lmp); vxhi = utils::numeric(FLERR, arg[iarg + 2], false, lmp); vylo = utils::numeric(FLERR, arg[iarg + 3], false, lmp); vyhi = utils::numeric(FLERR, arg[iarg + 4], false, lmp); - if (vxlo > vxhi || vylo > vyhi) error->all(FLERR, "Illegal fix pour command"); + if (vxlo > vxhi) error->all(FLERR, "Illegal fix pour x velocities: {} exceeds {}", vxlo, vxhi); + if (vylo > vyhi) error->all(FLERR, "Illegal fix pour y velocities: {} exceeds {}", vylo, vyhi); vz = utils::numeric(FLERR, arg[iarg + 5], false, lmp); iarg += 6; } else { - if (iarg + 4 > narg) error->all(FLERR, "Illegal fix pour command"); + if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "pour vel", error); vxlo = utils::numeric(FLERR, arg[iarg + 1], false, lmp); vxhi = utils::numeric(FLERR, arg[iarg + 2], false, lmp); vy = utils::numeric(FLERR, arg[iarg + 3], false, lmp); vz = 0.0; - if (vxlo > vxhi) error->all(FLERR, "Illegal fix pour command"); + if (vxlo > vxhi) error->all(FLERR, "Illegal fix pour velocities: {} exceeds {}", vxlo, vxhi); iarg += 4; } } else - error->all(FLERR, "Illegal fix pour command"); + error->all(FLERR, "Illegal fix pour command argument: {}", arg[iarg]); } } diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index 57db2541df..deb7c7aa5d 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -37,7 +37,7 @@ class FixPour : public Fix { void *extract(const char *, int &) override; private: - int ninsert, ntype, seed; + int ninsert, ntype, seed, initialize_flag; int mode, idnext, dstyle, npoly, rigidflag, shakeflag; int ignoreflag, ignoreline, ignoretri; double radius_one, radius_max; diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index b8b06add2e..3336a8a4d7 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -165,6 +165,9 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : wallstyle = REGION; idregion = utils::strdup(arg[iarg+1]); iarg += 2; + // This option is only compatible with fix wall/gran/region + if (!utils::strmatch(style, "^wall/gran/region")) + error->all(FLERR, "Region option only compatible with fix wall/gran/region"); } else wallstyle = NOSTYLE; // optional args diff --git a/src/RHEO/compute_rheo_kernel.cpp b/src/RHEO/compute_rheo_kernel.cpp index 453f2b9028..31b1f65fc2 100644 --- a/src/RHEO/compute_rheo_kernel.cpp +++ b/src/RHEO/compute_rheo_kernel.cpp @@ -740,9 +740,9 @@ void ComputeRHEOKernel::compute_peratom() dpotri_(&uplo, &Mdim, M, &Mdim, &lapack_error); // make result matrix symmetric - for (int i = 0; i < Mdim; ++i) { - for (int j = i+1; j < Mdim; ++j) { - M[i * Mdim + j] = M[j * Mdim + i]; + for (a = 0; a < Mdim; a++) { + for (b = a + 1; b < Mdim; b++) { + M[a * Mdim + b] = M[b * Mdim + a]; } }