LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Pour granular particles into chute container, then induce flow atom_style sphere boundary p p fm newton off comm_modify vel yes region reg block -10 10 -10 10 -0.5 16 units box create_box 1 reg Created orthogonal box = (-10 -10 -0.5) to (10 10 16) 2 by 2 by 1 MPI processor grid neighbor 0.2 bin neigh_modify delay 0 # IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) # are used in this example file to produce a quick simulation and movie. # More appropriate values for realistic simulations would be # k = 2.0e5 and dt = 0.0001, as in bench/in.chute. pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0 pair_coeff * * timestep 0.001 fix 1 all nve/sphere fix 2 all gravity 1.0 spherical 0.0 -180.0 fix zlower all wall/gran hooke/history 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0 region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box fix ins all pour 3000 1 300719 vol 0.13 50 region slab Particle insertion: 402 every 3162 steps, 3000 by step 22135 compute 1 all erotate/sphere thermo_style custom step atoms ke c_1 vol thermo 1000 thermo_modify lost ignore norm no compute_modify thermo_temp dynamic/dof yes #dump id all atom 1000 dump.pour #dump 2 all image 1000 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 #dump_modify 2 pad 5 #dump 3 all movie 1000 movie.mpg type type # axes yes 0.8 0.02 view 80 -30 #dump_modify 3 pad 5 run 25000 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 = 34 34 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair gran/hooke/history, perpetual attributes: half, newton off, size, history pair build: half/size/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Per MPI rank memory allocation (min/avg/max) = 5.83 | 5.83 | 5.83 Mbytes Step Atoms KinEng c_1 Volume 0 0 -0 0 6600 1000 402 768.04606 0 6600 2000 402 1407.1714 0 6600 3000 402 1373.819 15.59952 6600 4000 804 1737.1399 39.311164 6600 5000 804 1571.3184 67.501382 6600 6000 804 1318.6439 77.636174 6600 7000 1206 1521.8348 69.010381 6600 8000 1206 1391.0761 64.407583 6600 9000 1206 1264.98 50.32567 6600 10000 1608 1462.7175 49.903609 6600 11000 1608 1317.5878 52.401196 6600 12000 1608 1120.9416 46.067058 6600 13000 2010 1200.1517 49.662302 6600 14000 2010 1180.2805 38.850379 6600 15000 2010 970.23519 39.121533 6600 16000 2412 1101.3888 44.051087 6600 17000 2412 1054.4967 43.489619 6600 18000 2412 850.25959 42.296696 6600 19000 2814 959.68841 42.757546 6600 20000 2814 933.72206 42.668586 6600 21000 2814 779.2842 42.116934 6600 22000 2814 537.68477 35.113909 6600 23000 3000 456.26221 36.394458 6600 24000 3000 334.38331 26.256087 6600 25000 3000 233.7217 18.768345 6600 Loop time of 2.79912 on 4 procs for 25000 steps with 3000 atoms Performance: 771671.423 tau/day, 8931.382 timesteps/s 97.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0916 | 1.1431 | 1.1982 | 4.0 | 40.84 Neigh | 0.37439 | 0.39186 | 0.41149 | 2.6 | 14.00 Comm | 0.32241 | 0.32795 | 0.33831 | 1.1 | 11.72 Output | 0.00068283 | 0.0029467 | 0.0094671 | 6.9 | 0.11 Modify | 0.5813 | 0.5952 | 0.60947 | 1.5 | 21.26 Other | | 0.3381 | | | 12.08 Nlocal: 750 ave 765 max 730 min Histogram: 1 0 0 0 1 0 0 0 1 1 Nghost: 390.75 ave 393 max 385 min Histogram: 1 0 0 0 0 0 0 0 1 2 Neighs: 3548 ave 3643 max 3454 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 14192 Ave neighs/atom = 4.73067 Neighbor list builds = 1152 Dangerous builds = 0 unfix ins fix 2 all gravity 1.0 chute 26.0 run 25000 Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.39 | 13.06 Mbytes Step Atoms KinEng c_1 Volume 25000 3000 233.7217 18.768345 6600 26000 3000 80.58756 21.114703 6600 27000 3000 112.90794 11.760837 6600 28000 3000 211.68857 11.667711 6600 29000 3000 368.27114 15.483397 6600 30000 3000 611.33941 21.023859 6600 31000 3000 902.04662 29.663904 6600 32000 3000 1188.6213 31.996848 6600 33000 3000 1626.3144 38.244424 6600 34000 3000 2068.1939 45.793779 6600 35000 3000 2654.4292 55.900641 6600 36000 3000 3212.0662 64.492942 6600 37000 3000 3942.9079 73.557353 6600 38000 3000 4710.2169 84.24051 6600 39000 3000 5513.597 93.737814 6600 40000 3000 6367.338 112.43633 6600 41000 3000 7417.7889 130.70338 6600 42000 3000 8428.2678 124.66302 6600 43000 3000 9498.0121 136.37107 6600 44000 3000 10680.269 149.21074 6600 45000 3000 11852.03 154.67802 6600 46000 3000 12896.699 167.10324 6600 47000 3000 14218.465 196.70386 6600 48000 3000 15555.796 204.40316 6600 49000 3000 16694.338 208.98934 6600 50000 3000 17936.665 192.19442 6600 Loop time of 5.65089 on 4 procs for 25000 steps with 3000 atoms Performance: 382240.368 tau/day, 4424.078 timesteps/s 94.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5656 | 2.5853 | 2.6068 | 0.9 | 45.75 Neigh | 0.57736 | 0.59939 | 0.61824 | 1.9 | 10.61 Comm | 0.58146 | 0.63908 | 0.70461 | 5.5 | 11.31 Output | 0.00081015 | 0.002184 | 0.0061922 | 5.0 | 0.04 Modify | 0.91975 | 0.93371 | 0.95875 | 1.5 | 16.52 Other | | 0.8912 | | | 15.77 Nlocal: 750 ave 758 max 741 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 404 ave 417 max 395 min Histogram: 1 0 1 0 1 0 0 0 0 1 Neighs: 3603.75 ave 3695 max 3528 min Histogram: 1 0 0 1 1 0 0 0 0 1 Total # of neighbors = 14415 Ave neighs/atom = 4.805 Neighbor list builds = 827 Dangerous builds = 0 Total wall time: 0:00:08