Merge pull request #4339 from jtclemm/small-patches
Fixing bugs in GRANULAR and mistakes in RHEO documentation
This commit is contained in:
Axel Kohlmeyer
@ -81,7 +81,7 @@ includes *xx*, *xy*, *yx*, and *yy*. In 3D, this includes *xx*, *xy*, *xz*,
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Many properties require their respective fixes, listed below in related
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commands, be defined. For instance, the *viscosity* attribute is the
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viscosity of a particle calculated by
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:doc:`fix rheo/viscous <fix_rheo_viscosity>`. The meaning of less obvious
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:doc:`fix rheo/viscosity <fix_rheo_viscosity>`. The meaning of less obvious
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properties is described below.
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The *phase* property indicates whether the particle is in a fluid state,
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@ -102,7 +102,6 @@ zeroed. The *update* reference style implies the reference state will be updated
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*nstep* timesteps. The *offset* reference will update the reference state *nstep*
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timesteps before a multiple of *nevery* timesteps.
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----------
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Restart, fix_modify, output, run start/stop, minimize info
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@ -129,6 +128,12 @@ This compute is part of the EXTRA-FIX package. It is only enabled if
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LAMMPS was built with that package. See the
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:doc:`Build package <Build_package>` page for more info.
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As this fix depends on a run including specific reference timesteps, it
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currently does not update peratom values if used in conjunction with the
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:doc:`rerun command <rerun>` since it cannot ensure the necessary reference
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timesteps are included.
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Related commands
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""""""""""""""""
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@ -155,6 +155,22 @@ many timesteps until the desired # of particles has been inserted.
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the :doc:`compute_modify dynamic/dof yes <compute_modify>` command
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for the temperature compute you are using.
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.. admonition:: Implementation Notes
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:class: Hint
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The exact insertion procedure depends on many factors (e.g. the range of
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diameters inserted or whether molecules are being inserted). However, in
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the simplest scenario of monodisperse atoms, the procedure works as
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follows. First, the number of timesteps between two insertion events is
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calculated as the time for a particle to fall through the insertion region,
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accounting for gravity and any region motion. Next, the target number of
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particles inserted per event (assuming no failed insertions due to overlaps)
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is calculated as the product of the volume fraction and the volume of the
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insertion region divided by the volume of a particle (or area in 2D).
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Events are repeated until all N particles have been inserted, where
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the final event is likely interrupted upon reaching N. Estimates of this
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process are printed to the log/screen at the start of a run.
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----------
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All other keywords are optional with defaults as shown below.
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@ -16,8 +16,7 @@ Syntax
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* kstyle = *quintic* or *RK0* or *RK1* or *RK2*
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* zmin = minimal number of neighbors for reproducing kernels
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* zero or more keyword/value pairs may be appended to args
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* keyword = *thermal* or *interface/reconstruct* or *surface/detection* or
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*shift* or *rho/sum* or *density* or *self/mass* or *speed/sound*
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* keyword = *thermal* or *interface/reconstruct* or *surface/detection* or *shift* or *rho/sum* or *density* or *self/mass* or *speed/sound*
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.. parsed-literal::
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@ -1,484 +0,0 @@
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LAMMPS (8 Feb 2023)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# pouring spheres into container box
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units lj
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atom_style sphere
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boundary f f f
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dimension 3
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comm_modify vel yes
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region box block -10 10 -10 10 -10 10 units box
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create_box 2 box
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Created orthogonal box = (-10 -10 -10) to (10 10 10)
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1 by 1 by 1 MPI processor grid
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pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
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pair_coeff * * gran/hooke
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region container block -6 6 -6 6 -6 6 units box
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fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 2 all nve/sphere
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fix 3 all gravity 1.0 vector 0 0 -1
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region slab block -2 2 -2 2 -2 2 units box
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fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore
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Particle insertion: 48 every 566 steps, 100 by step 1133
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timestep 0.005
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compute 1 all temp
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compute_modify 1 dynamic/dof yes
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compute 2 all temp/sphere
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compute_modify 2 dynamic/dof yes
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thermo 100
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thermo_style custom step atoms temp c_1 c_2 press
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thermo_modify lost ignore
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compute_modify thermo_temp dynamic/dof yes
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#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
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#dump_modify 2 pad 5
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run 5000
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.3
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ghost atom cutoff = 1.3
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binsize = 0.65, bins = 31 31 31
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair gran/hooke, perpetual
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attributes: half, newton on, size
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pair build: half/size/bin/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 0.5861 | 0.5861 | 0.5861 Mbytes
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Step Atoms Temp c_1 c_2 Press
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0 0 0 0 0 0
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WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
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100 30 0.803783 0.803783 0.39507978 0.0029137134
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200 30 1.1967995 1.1967995 0.5882574 0.0043383984
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300 30 1.2814686 1.2814686 0.62987441 0.0046453238
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400 30 0.82331082 0.82331082 0.41173176 0.0029845017
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500 30 0.7708462 0.7708462 0.38777784 0.0043831147
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WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
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600 64 0.51564897 0.51564897 0.26631577 0.0040059368
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700 64 0.57239348 0.57239348 0.29566901 0.0045075987
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800 64 0.61837087 0.61837087 0.32195387 0.0048123564
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900 64 0.53061888 0.53061888 0.28564763 0.0055906552
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1000 64 0.496299 0.496299 0.26801572 0.0061169128
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1100 64 0.46068308 0.46068308 0.24699057 0.0055717699
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WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
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1200 99 0.39206225 0.39206225 0.21356546 0.0066294211
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1300 99 0.38624966 0.38624966 0.21345854 0.0049051051
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1400 99 0.35615284 0.35615284 0.19785725 0.0046170772
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1500 99 0.31486693 0.31486693 0.17429055 0.0064903432
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1600 99 0.26369001 0.26369001 0.15095266 0.0045226847
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1700 100 0.1925923 0.1925923 0.11308104 0.007362313
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1800 100 0.13724978 0.13724978 0.083276845 0.0058136373
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1900 100 0.077212636 0.077212636 0.053159386 0.0016509598
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2000 100 0.065294031 0.065294031 0.04372752 0.0020346467
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2100 100 0.057431398 0.057431398 0.037977068 0.0012681098
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2200 100 0.059093045 0.059093045 0.037435193 0.00096610799
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2300 100 0.03422338 0.03422338 0.025491304 0.00069886052
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2400 100 0.020558284 0.020558284 0.016163009 0.0017260663
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2500 100 0.015339709 0.015339709 0.012329236 0.00041308031
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2600 100 0.012891354 0.012891354 0.009766054 0.00030356722
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2700 100 0.0092634449 0.0092634449 0.0073580108 0.00077723051
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2800 100 0.0073925841 0.0073925841 0.0059932218 0.00016466767
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2900 100 0.0081228267 0.0081228267 0.006281761 0.00013828388
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3000 100 0.0041833223 0.0041833223 0.0035147096 0.00013160599
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3100 100 0.0035930775 0.0035930775 0.0030039922 0.00060639771
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3200 100 0.0030824465 0.0030824465 0.0026541293 0.00047391014
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3300 100 0.0035087522 0.0035087522 0.0027664508 0.00014080317
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3400 100 0.0018537868 0.0018537868 0.0017099705 6.3326674e-05
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3500 100 0.0015371228 0.0015371228 0.0014155433 0.00021612522
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3600 100 0.001708556 0.001708556 0.0014369892 8.1034202e-05
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3700 100 0.00095948652 0.00095948652 0.0009788528 3.4694023e-05
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3800 100 0.00091875668 0.00091875668 0.00086805146 3.9373686e-05
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3900 100 0.001557068 0.001557068 0.001159526 2.5178607e-05
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4000 100 0.00062012451 0.00062012451 0.00066806922 5.6680551e-06
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4100 100 0.00060940771 0.00060940771 0.00065614741 1.0137901e-05
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4200 100 0.00059538437 0.00059538437 0.00064501521 7.3679744e-06
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4300 100 0.00052946048 0.00052946048 0.00059353641 5.9225081e-06
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4400 100 0.00051202281 0.00051202281 0.00057524772 3.6198435e-05
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4500 100 0.00049986632 0.00049986632 0.00055754521 2.2275519e-05
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4600 100 0.00048187334 0.00048187334 0.00053988815 2.2015243e-05
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4700 100 0.00045261491 0.00045261491 0.00050298355 8.9681339e-05
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4800 100 0.00034965427 0.00034965427 0.0004278781 1.0983535e-05
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4900 100 0.00033555621 0.00033555621 0.00041435167 2.9266598e-05
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5000 100 0.00031387148 0.00031387148 0.00039605781 2.5628425e-05
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Loop time of 0.073938 on 1 procs for 5000 steps with 100 atoms
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Performance: 29213677.752 tau/day, 67624.254 timesteps/s, 6.762 Matom-step/s
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98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.0084547 | 0.0084547 | 0.0084547 | 0.0 | 11.43
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Neigh | 0.011399 | 0.011399 | 0.011399 | 0.0 | 15.42
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Comm | 0.00077205 | 0.00077205 | 0.00077205 | 0.0 | 1.04
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Output | 0.00042663 | 0.00042663 | 0.00042663 | 0.0 | 0.58
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Modify | 0.049692 | 0.049692 | 0.049692 | 0.0 | 67.21
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Other | | 0.003194 | | | 4.32
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Nlocal: 100 ave 100 max 100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 164 ave 164 max 164 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 164
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Ave neighs/atom = 1.64
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Neighbor list builds = 281
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Dangerous builds = 0
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region container delete
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variable theta equal (step-5000)*(4.0*PI/5000)
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region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1
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run 5000
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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WARNING: Region properties for region container changed between runs, resetting its motion (src/GRANULAR/fix_wall_gran_region.cpp:101)
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Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
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Step Atoms Temp c_1 c_2 Press
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5000 100 0.00031387148 0.00031387148 0.00039605781 2.6174978e-05
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5100 100 0.54537023 0.54537023 0.30042175 0.0087427352
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5200 100 0.57210852 0.57210852 0.3192468 0.0098134067
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5300 100 0.7168108 0.7168108 0.38577893 0.011004584
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5400 100 0.78895524 0.78895524 0.41889428 0.013555713
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5500 100 0.87797874 0.87797874 0.45689223 0.01565356
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5600 100 0.95424379 0.95424379 0.48830429 0.014707858
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5700 100 1.0046012 1.0046012 0.51054927 0.01469179
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5800 100 1.0371453 1.0371453 0.5262568 0.015576788
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5900 100 1.0545743 1.0545743 0.5361173 0.01589889
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6000 100 1.0932949 1.0932949 0.55402214 0.017484573
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6100 100 1.1148364 1.1148364 0.56241126 0.01721788
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6200 100 1.1315267 1.1315267 0.57050887 0.017961246
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6300 100 1.1506124 1.1506124 0.58009471 0.017159062
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6400 100 1.1663328 1.1663328 0.5876586 0.017935311
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6500 100 1.1821086 1.1821086 0.59595161 0.018005316
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6600 100 1.2039397 1.2039397 0.60567523 0.021604661
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||||
6700 100 1.2269912 1.2269912 0.61770225 0.018907995
|
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6800 100 1.2447034 1.2447034 0.62576519 0.020537655
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6900 100 1.2625323 1.2625323 0.63486698 0.02010613
|
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7000 100 1.2617127 1.2617127 0.63318163 0.019670429
|
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7100 100 1.260715 1.260715 0.63311254 0.01981063
|
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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
|
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7500 100 1.2846472 1.2846472 0.64343076 0.020610029
|
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7600 100 1.2883963 1.2883963 0.6449186 0.020748906
|
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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
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Loop time of 0.213875 on 1 procs for 5000 steps with 100 atoms
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|
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Performance: 10099379.673 tau/day, 23378.194 timesteps/s, 2.338 Matom-step/s
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99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
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|
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MPI task timing breakdown:
|
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Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
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Pair | 0.031863 | 0.031863 | 0.031863 | 0.0 | 14.90
|
||||
Neigh | 0.026844 | 0.026844 | 0.026844 | 0.0 | 12.55
|
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Comm | 0.0011059 | 0.0011059 | 0.0011059 | 0.0 | 0.52
|
||||
Output | 0.00072907 | 0.00072907 | 0.00072907 | 0.0 | 0.34
|
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Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 69.54
|
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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
|
||||
|
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Total # of neighbors = 186
|
||||
Ave neighs/atom = 1.86
|
||||
Neighbor list builds = 626
|
||||
Dangerous builds = 0
|
||||
|
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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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
|
||||
482
examples/granregion/log.27Jun24.granregion.box.g++.1
Normal file
482
examples/granregion/log.27Jun24.granregion.box.g++.1
Normal file
@ -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
|
||||
482
examples/granregion/log.27Jun24.granregion.box.g++.4
Normal file
482
examples/granregion/log.27Jun24.granregion.box.g++.4
Normal file
@ -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
|
||||
643
examples/granregion/log.27Jun24.granregion.funnel.g++.1
Normal file
643
examples/granregion/log.27Jun24.granregion.funnel.g++.1
Normal file
@ -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
|
||||
643
examples/granregion/log.27Jun24.granregion.funnel.g++.4
Normal file
643
examples/granregion/log.27Jun24.granregion.funnel.g++.4
Normal file
@ -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
|
||||
642
examples/granregion/log.27Jun24.granregion.mixer.g++.1
Normal file
642
examples/granregion/log.27Jun24.granregion.mixer.g++.1
Normal file
@ -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
|
||||
252000 13.101351 1000 0.8142641 3.9584067
|
||||
253000 13.361975 1000 0.80683745 3.9741147
|
||||
254000 13.621901 1000 0.809379 3.9898227
|
||||
255000 13.879382 1000 0.81147846 4.0055306
|
||||
256000 14.136754 1000 0.79574281 4.0212386
|
||||
257000 14.393097 1000 0.78339098 4.0369466
|
||||
258000 14.65084 1000 0.7799887 4.0526545
|
||||
259000 14.909563 1000 0.7848995 4.0683625
|
||||
260000 15.171732 1000 0.78284201 4.0840704
|
||||
261000 15.434923 1000 0.7776263 4.0997784
|
||||
262000 15.699673 1000 0.77405185 4.1154864
|
||||
263000 15.964731 1000 0.78130382 4.1311943
|
||||
264000 16.231068 1000 0.81006815 4.1469023
|
||||
265000 16.494447 1000 0.79467298 4.1626103
|
||||
266000 16.757296 1000 0.78592963 4.1783182
|
||||
267000 17.020773 1000 0.76857233 4.1940262
|
||||
268000 17.281914 1000 0.76483523 4.2097342
|
||||
269000 17.543254 1000 0.76549297 4.2254421
|
||||
270000 17.807266 1000 0.75564385 4.2411501
|
||||
271000 18.083451 1000 0.75445102 4.256858
|
||||
272000 18.34927 1000 0.7514406 4.272566
|
||||
273000 18.6133 1000 0.75170218 4.288274
|
||||
274000 18.874318 1000 0.76454717 4.3039819
|
||||
275000 19.137188 1000 0.75991671 4.3196899
|
||||
276000 19.398218 1000 0.75817752 4.3353979
|
||||
277000 19.65797 1000 0.7621338 4.3511058
|
||||
278000 19.917364 1000 0.77239256 4.3668138
|
||||
279000 20.178778 1000 0.7667469 4.3825218
|
||||
280000 20.441559 1000 0.75761494 4.3982297
|
||||
281000 20.704047 1000 0.74370218 4.4139377
|
||||
282000 20.967325 1000 0.734955 4.4296456
|
||||
283000 21.226371 1000 0.72783614 4.4453536
|
||||
284000 21.485188 1000 0.72349874 4.4610616
|
||||
285000 21.742828 1000 0.71585562 4.4767695
|
||||
286000 22.002099 1000 0.70846101 4.4924775
|
||||
287000 22.262387 1000 0.69307445 4.5081855
|
||||
288000 22.523992 1000 0.68469722 4.5238934
|
||||
289000 22.786885 1000 0.67892956 4.5396014
|
||||
290000 23.050769 1000 0.67872999 4.5553093
|
||||
291000 23.313704 1000 0.6820098 4.5710173
|
||||
292000 23.576713 1000 0.67663229 4.5867253
|
||||
293000 23.828165 1000 0.67477934 4.6024332
|
||||
294000 24.081047 1000 0.67452515 4.6181412
|
||||
295000 24.335392 1000 0.67341495 4.6338492
|
||||
296000 24.590438 1000 0.67888865 4.6495571
|
||||
297000 24.84277 1000 0.68373518 4.6652651
|
||||
298000 25.097993 1000 0.68612329 4.6809731
|
||||
299000 25.355621 1000 0.68169877 4.696681
|
||||
300000 25.612938 1000 0.68602699 4.712389
|
||||
301000 25.866694 1000 0.68485644 4.7280969
|
||||
302000 26.120968 1000 0.68101185 4.7438049
|
||||
303000 26.374411 1000 0.67663031 4.7595129
|
||||
304000 26.628686 1000 0.67771638 4.7752208
|
||||
305000 26.881546 1000 0.67525788 4.7909288
|
||||
306000 27.163762 1000 0.6709689 4.8066368
|
||||
307000 27.421347 1000 0.68328286 4.8223447
|
||||
308000 27.674664 1000 0.70273998 4.8380527
|
||||
309000 27.937573 1000 0.70461978 4.8537606
|
||||
310000 28.206728 1000 0.70307737 4.8694686
|
||||
311000 28.473159 1000 0.70087936 4.8851766
|
||||
312000 28.739452 1000 0.70449303 4.9008845
|
||||
313000 29.001716 1000 0.71030367 4.9165925
|
||||
314000 29.267562 1000 0.71113177 4.9323005
|
||||
315000 29.533541 1000 0.71089537 4.9480084
|
||||
316000 29.798996 1000 0.70713116 4.9637164
|
||||
317000 30.068605 1000 0.71002087 4.9794244
|
||||
318000 30.339303 1000 0.71804737 4.9951323
|
||||
319000 30.609227 1000 0.71925831 5.0108403
|
||||
320000 30.879193 1000 0.72835371 5.0265482
|
||||
321000 31.147328 1000 0.7236586 5.0422562
|
||||
322000 31.413246 1000 0.71432128 5.0579642
|
||||
323000 31.675418 1000 0.70905325 5.0736721
|
||||
324000 31.938939 1000 0.71323674 5.0893801
|
||||
325000 32.20437 1000 0.72466784 5.1050881
|
||||
326000 32.471213 1000 0.72956158 5.120796
|
||||
327000 32.739168 1000 0.74478918 5.136504
|
||||
328000 33.005983 1000 0.74404284 5.152212
|
||||
329000 33.273193 1000 0.74051597 5.1679199
|
||||
330000 33.541489 1000 0.73438585 5.1836279
|
||||
331000 33.805988 1000 0.73023911 5.1993358
|
||||
332000 34.071435 1000 0.7373459 5.2150438
|
||||
333000 34.337809 1000 0.73137848 5.2307518
|
||||
334000 34.602061 1000 0.72917991 5.2464597
|
||||
335000 34.87065 1000 0.72945658 5.2621677
|
||||
336000 35.140112 1000 0.72046325 5.2778757
|
||||
337000 35.411283 1000 0.72224629 5.2935836
|
||||
338000 35.681774 1000 0.72177721 5.3092916
|
||||
339000 35.952034 1000 0.72852277 5.3249995
|
||||
340000 36.220116 1000 0.73244024 5.3407075
|
||||
341000 36.484799 1000 0.74123436 5.3564155
|
||||
342000 36.752429 1000 0.74117339 5.3721234
|
||||
343000 37.019401 1000 0.74360263 5.3878314
|
||||
344000 37.284441 1000 0.74998018 5.4035394
|
||||
345000 37.548209 1000 0.75026985 5.4192473
|
||||
346000 37.812297 1000 0.74415875 5.4349553
|
||||
347000 38.078351 1000 0.73219169 5.4506633
|
||||
348000 38.343692 1000 0.72316753 5.4663712
|
||||
349000 38.60829 1000 0.71747804 5.4820792
|
||||
350000 38.873334 1000 0.72055215 5.4977871
|
||||
351000 39.135591 1000 0.71525775 5.5134951
|
||||
352000 39.397948 1000 0.7157435 5.5292031
|
||||
353000 39.65874 1000 0.71883293 5.544911
|
||||
354000 39.921649 1000 0.72106381 5.560619
|
||||
355000 40.184118 1000 0.7126019 5.576327
|
||||
356000 40.44828 1000 0.70018005 5.5920349
|
||||
357000 40.711808 1000 0.6948238 5.6077429
|
||||
358000 40.974553 1000 0.70261087 5.6234508
|
||||
359000 41.240667 1000 0.70651692 5.6391588
|
||||
360000 41.508869 1000 0.71812614 5.6548668
|
||||
361000 41.775889 1000 0.72247116 5.6705747
|
||||
362000 42.044747 1000 0.73675936 5.6862827
|
||||
363000 42.311154 1000 0.75136966 5.7019907
|
||||
364000 42.577458 1000 0.75745313 5.7176986
|
||||
365000 42.846131 1000 0.7541109 5.7334066
|
||||
366000 43.113639 1000 0.75340643 5.7491146
|
||||
367000 43.3804 1000 0.74817232 5.7648225
|
||||
368000 43.644839 1000 0.73555712 5.7805305
|
||||
369000 43.907875 1000 0.72911144 5.7962384
|
||||
370000 44.173474 1000 0.72223387 5.8119464
|
||||
371000 44.435762 1000 0.72012879 5.8276544
|
||||
372000 44.698339 1000 0.72050435 5.8433623
|
||||
373000 44.96325 1000 0.72789287 5.8590703
|
||||
374000 45.228536 1000 0.74234609 5.8747783
|
||||
375000 45.49447 1000 0.74808952 5.8904862
|
||||
376000 45.76007 1000 0.74096035 5.9061942
|
||||
377000 46.027203 1000 0.74052775 5.9219022
|
||||
378000 46.294627 1000 0.74206885 5.9376101
|
||||
379000 46.567974 1000 0.74385723 5.9533181
|
||||
380000 46.837323 1000 0.74901717 5.969026
|
||||
381000 47.104723 1000 0.760668 5.984734
|
||||
382000 47.37249 1000 0.76622105 6.000442
|
||||
383000 47.642871 1000 0.77784236 6.0161499
|
||||
384000 47.913238 1000 0.78443266 6.0318579
|
||||
385000 48.179637 1000 0.77604024 6.0475659
|
||||
386000 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
|
||||
642
examples/granregion/log.27Jun24.granregion.mixer.g++.4
Normal file
642
examples/granregion/log.27Jun24.granregion.mixer.g++.4
Normal file
@ -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 0.26703538
|
||||
18000 0.90981059 444 -0 0.28274334
|
||||
19000 0.95383173 444 -0 0.2984513
|
||||
20000 0.99782061 444 -0 0.31415927
|
||||
21000 1.0370303 444 -0 0.32986723
|
||||
22000 1.0764103 444 -0 0.34557519
|
||||
23000 1.1154891 444 -0 0.36128316
|
||||
24000 1.1549694 444 -0 0.37699112
|
||||
25000 1.1953727 444 -0 0.39269908
|
||||
26000 1.2364474 444 -0 0.40840704
|
||||
27000 1.2777508 444 -0 0.42411501
|
||||
28000 1.3195763 444 -0 0.43982297
|
||||
29000 1.3618971 444 -0 0.45553093
|
||||
30000 1.404607 444 -0 0.4712389
|
||||
31000 1.4428952 444 -0 0.48694686
|
||||
32000 1.4818254 444 -0 0.50265482
|
||||
33000 1.5205701 444 -0 0.51836279
|
||||
34000 1.559401 444 -0 0.53407075
|
||||
35000 1.5987318 444 -0 0.54977871
|
||||
36000 1.6379014 444 -0 0.56548668
|
||||
37000 1.6781504 444 -0 0.58119464
|
||||
38000 1.7190533 444 -0 0.5969026
|
||||
39000 1.7604269 444 -0 0.61261057
|
||||
40000 1.8019216 444 -0 0.62831853
|
||||
41000 1.8402535 444 -0 0.64402649
|
||||
42000 1.8791646 444 -0 0.65973446
|
||||
43000 1.9188237 444 -0 0.67544242
|
||||
44000 1.9584939 444 -0 0.69115038
|
||||
45000 1.9992043 444 -0 0.70685835
|
||||
46000 2.04024 444 -0 0.72256631
|
||||
47000 2.0814641 444 -0 0.73827427
|
||||
48000 2.123407 444 -0 0.75398224
|
||||
49000 2.165223 444 -0 0.7696902
|
||||
50000 2.2074047 444 -0 0.78539816
|
||||
51000 2.2456301 444 -0 0.80110613
|
||||
52000 2.2839661 444 -0 0.81681409
|
||||
53000 2.3227369 444 -0 0.83252205
|
||||
54000 2.3618801 444 -0 0.84823002
|
||||
55000 2.401451 444 -0 0.86393798
|
||||
56000 2.4414565 444 -0 0.87964594
|
||||
57000 2.4813918 444 -0 0.89535391
|
||||
58000 2.5221831 444 -0 0.91106187
|
||||
59000 2.5637488 444 -0 0.92676983
|
||||
60000 2.6055953 444 -0 0.9424778
|
||||
61000 2.6456326 444 -0 0.95818576
|
||||
62000 2.6857299 444 -0 0.97389372
|
||||
63000 2.7259082 444 -0 0.98960169
|
||||
64000 2.7665767 444 -0 1.0053096
|
||||
65000 2.8082755 444 -0 1.0210176
|
||||
66000 2.8503373 444 -0 1.0367256
|
||||
67000 2.8938769 444 -0 1.0524335
|
||||
68000 2.9373604 444 -0 1.0681415
|
||||
69000 2.9810674 444 -0 1.0838495
|
||||
70000 3.0246587 444 -0 1.0995574
|
||||
71000 3.0655215 444 -0 1.1152654
|
||||
72000 3.1075971 444 -0 1.1309734
|
||||
73000 3.1497688 444 -0 1.1466813
|
||||
74000 3.1915941 444 -0 1.1623893
|
||||
75000 3.2352454 444 -0 1.1780972
|
||||
76000 3.2799164 444 -0 1.1938052
|
||||
77000 3.3245184 444 -0 1.2095132
|
||||
78000 3.3693626 444 -0 1.2252211
|
||||
79000 3.4144403 444 -0 1.2409291
|
||||
80000 3.4609593 444 -0 1.2566371
|
||||
81000 3.5037956 444 -0 1.272345
|
||||
82000 3.5460391 444 -0 1.288053
|
||||
83000 3.5890988 444 -0 1.303761
|
||||
84000 3.6329781 444 -0 1.3194689
|
||||
85000 3.6969324 888 -0 1.3351769
|
||||
86000 3.7764618 888 -0 1.3508848
|
||||
87000 3.855693 888 -0 1.3665928
|
||||
88000 3.9341142 888 -0 1.3823008
|
||||
89000 4.0125134 888 -0 1.3980087
|
||||
90000 4.0915705 888 -0 1.4137167
|
||||
91000 4.1526623 888 -0 1.4294247
|
||||
92000 4.2142478 888 -0 1.4451326
|
||||
93000 4.2776631 888 -0 1.4608406
|
||||
94000 4.3413071 888 -0 1.4765485
|
||||
95000 4.4047448 888 -0 1.4922565
|
||||
96000 4.4682904 888 -0 1.5079645
|
||||
97000 4.5328349 888 -0 1.5236724
|
||||
98000 4.5968674 888 -0 1.5393804
|
||||
99000 4.6612212 888 -0 1.5550884
|
||||
100000 4.7263166 888 -0 1.5707963
|
||||
101000 4.7899218 888 -0 1.5865043
|
||||
102000 4.8548615 888 -0 1.6022123
|
||||
103000 4.9201477 888 -0 1.6179202
|
||||
104000 4.9848694 888 -0 1.6336282
|
||||
105000 5.0511867 888 -0 1.6493361
|
||||
106000 5.1167808 888 -0 1.6650441
|
||||
107000 5.1831053 888 -0 1.6807521
|
||||
108000 5.250398 888 -0 1.69646
|
||||
109000 5.3169814 888 -0 1.712168
|
||||
110000 5.3857277 888 -0 1.727876
|
||||
111000 5.4527691 888 -0 1.7435839
|
||||
112000 5.5214505 888 -0 1.7592919
|
||||
113000 5.5892604 888 -0 1.7749998
|
||||
114000 5.6579089 888 -0 1.7907078
|
||||
115000 5.7279007 888 -0 1.8064158
|
||||
116000 5.7971602 888 -0 1.8221237
|
||||
117000 5.867895 888 -0 1.8378317
|
||||
118000 5.9400645 888 -0 1.8535397
|
||||
119000 6.0117635 888 -0 1.8692476
|
||||
120000 6.0851132 888 -0 1.8849556
|
||||
121000 6.1539323 888 -0 1.9006636
|
||||
122000 6.2231605 888 -0 1.9163715
|
||||
123000 6.2930557 888 -0 1.9320795
|
||||
124000 6.3632912 888 -0 1.9477874
|
||||
125000 6.4336358 888 -0 1.9634954
|
||||
126000 6.5042786 888 -0 1.9792034
|
||||
127000 6.5747889 888 -0 1.9949113
|
||||
128000 6.6452984 888 -0 2.0106193
|
||||
129000 6.7169482 888 -0 2.0263273
|
||||
130000 6.7865487 888 -0 2.0420352
|
||||
131000 6.8576956 888 -0 2.0577432
|
||||
132000 6.9296299 888 -0 2.0734512
|
||||
133000 7.0024987 888 -0 2.0891591
|
||||
134000 7.0753126 888 -0 2.1048671
|
||||
135000 7.1492322 888 -0 2.120575
|
||||
136000 7.2243825 888 -0 2.136283
|
||||
137000 7.3005224 888 -0 2.151991
|
||||
138000 7.378849 888 -0 2.1676989
|
||||
139000 7.4574391 888 -0 2.1834069
|
||||
140000 7.5370788 888 -0 2.1991149
|
||||
141000 7.6104683 888 -0 2.2148228
|
||||
142000 7.6840599 888 -0 2.2305308
|
||||
143000 7.7594508 888 -0 2.2462387
|
||||
144000 7.8338839 888 -0 2.2619467
|
||||
145000 7.9104471 888 -0 2.2776547
|
||||
146000 7.9862744 888 -0 2.2933626
|
||||
147000 8.0621903 888 -0 2.3090706
|
||||
148000 8.1403104 888 -0 2.3247786
|
||||
149000 8.2192751 888 -0 2.3404865
|
||||
150000 8.2988877 888 -0 2.3561945
|
||||
151000 8.3771585 888 -0 2.3719025
|
||||
152000 8.4559615 888 -0 2.3876104
|
||||
153000 8.5340116 888 -0 2.4033184
|
||||
154000 8.612764 888 -0 2.4190263
|
||||
155000 8.6925848 888 -0 2.4347343
|
||||
156000 8.7739307 888 -0 2.4504423
|
||||
157000 8.8541471 888 -0 2.4661502
|
||||
158000 8.9371669 888 -0 2.4818582
|
||||
159000 9.0204947 888 -0 2.4975662
|
||||
160000 9.1037153 888 -0 2.5132741
|
||||
161000 9.1860231 888 -0 2.5289821
|
||||
162000 9.2695251 888 -0 2.54469
|
||||
163000 9.3537318 888 -0 2.560398
|
||||
164000 9.4396954 888 -0 2.576106
|
||||
165000 9.5265215 888 -0 2.5918139
|
||||
166000 9.6140047 888 -0 2.6075219
|
||||
167000 9.7019854 888 -0 2.6232299
|
||||
168000 9.7918781 888 -0 2.6389378
|
||||
169000 9.8831043 888 -0 2.6546458
|
||||
170000 9.9785874 1000 -0 2.6703538
|
||||
171000 10.073548 1000 -0 2.6860617
|
||||
172000 10.164183 1000 -0 2.7017697
|
||||
173000 10.256327 1000 -0 2.7174776
|
||||
174000 10.353455 1000 -0 2.7331856
|
||||
175000 10.451392 1000 -0 2.7488936
|
||||
176000 10.549792 1000 -0 2.7646015
|
||||
177000 10.648615 1000 -0 2.7803095
|
||||
178000 10.747357 1000 -0 2.7960175
|
||||
179000 10.84476 1000 -0 2.8117254
|
||||
180000 10.942242 1000 -0 2.8274334
|
||||
181000 11.040635 1000 -0 2.8431414
|
||||
182000 11.139273 1000 -0 2.8588493
|
||||
183000 11.239382 1000 -0 2.8745573
|
||||
184000 11.339673 1000 -0 2.8902652
|
||||
185000 11.441311 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
|
||||
229000 2.8156901 1000 0.9006662 3.5971236
|
||||
230000 2.9175496 1000 0.88869212 3.6128316
|
||||
231000 3.0178436 1000 0.8877611 3.6285395
|
||||
232000 3.1199496 1000 0.89409636 3.6442475
|
||||
233000 3.2221471 1000 0.90866091 3.6599554
|
||||
234000 3.3254883 1000 0.90454601 3.6756634
|
||||
235000 3.4290048 1000 0.89408327 3.6913714
|
||||
236000 3.5311688 1000 0.8881044 3.7070793
|
||||
237000 3.6334192 1000 0.89322168 3.7227873
|
||||
238000 3.7368611 1000 0.89018045 3.7384953
|
||||
239000 3.8423369 1000 0.88771268 3.7542032
|
||||
240000 3.9476493 1000 0.88957717 3.7699112
|
||||
241000 4.0539657 1000 0.89362036 3.7856191
|
||||
242000 4.16111 1000 0.90967472 3.8013271
|
||||
243000 4.2703542 1000 0.91366381 3.8170351
|
||||
244000 4.3773387 1000 0.9150959 3.832743
|
||||
245000 4.4845495 1000 0.92725789 3.848451
|
||||
246000 4.5930315 1000 0.93024722 3.864159
|
||||
247000 4.7046291 1000 0.93297974 3.8798669
|
||||
248000 4.8170945 1000 0.94755869 3.8955749
|
||||
249000 4.9268016 1000 0.94761679 3.9112829
|
||||
250000 5.0368647 1000 0.92701064 3.9269908
|
||||
251000 5.1471839 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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
|
||||
1167
examples/granular/log.27Jun24.pour.heat.g++.1
Normal file
1167
examples/granular/log.27Jun24.pour.heat.g++.1
Normal file
File diff suppressed because it is too large
Load Diff
1167
examples/granular/log.27Jun24.pour.heat.g++.4
Normal file
1167
examples/granular/log.27Jun24.pour.heat.g++.4
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -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<FixGravity *>(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<int>(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<int>(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<int>(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<int>(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]);
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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];
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
Reference in New Issue
Block a user