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Merged
pull merged 7 commits into from
Jul 30, 2026
Merged

[pull] develop from lammps:develop #176

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607fa01
Patching region contacts when exactly on PBC or beyond
jtclemm Jul 29, 2026
5fbde10
Missing sqrt(2) in Tsuji
jtclemm Jul 29, 2026
7ee3eb9
Switching to MathConst
jtclemm Jul 29, 2026
3f25227
update logs
akohlmey Jul 29, 2026
b2dfb20
fix typo in docs
akohlmey Jul 29, 2026
8c86df7
port fix to legacy KOKKOS style
akohlmey Jul 29, 2026
4817447
Merge pull request #5116 from jtclemm/small-patches
akohlmey Jul 30, 2026
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9 changes: 8 additions & 1 deletion doc/src/pair_granular.rst
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Expand Up @@ -410,12 +410,19 @@ restitution coefficient *e* according to:

.. math::

\alpha = 1.2728-4.2783e+11.087e^2-22.348e^3+27.467e^4-18.022e^5+4.8218e^6
\alpha / \sqrt{2} = 1.2728-4.2783e+11.087e^2-22.348e^3+27.467e^4-18.022e^5+4.8218e^6

The dimensionless coefficient of restitution :math:`e` specified as part
of the normal contact model parameters should be between 0 and 1, but no
error check is performed on this.

.. versionchanged:: TBD

This numerical solution is from :ref:`(Marshall, 2009) <Marshall2009_1>`
where the factor of :math:`\sqrt{2}` arises from a difference in convention
from Tsuji when defining :math:`\alpha` using either the mass vs. effective
mass. This factor was missing in earlier versions of LAMMPS.

The *coeff_restitution* model is useful when a specific normal
coefficient of restitution :math:`e` is required. It operates much like
the *Tsuji* model but, the normal coefficient of restitution :math:`e`
Expand Down
1,167 changes: 0 additions & 1,167 deletions examples/granular/log.27Jun24.pour.heat.g++.1
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1,167 changes: 0 additions & 1,167 deletions examples/granular/log.27Jun24.pour.heat.g++.4
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134 changes: 68 additions & 66 deletions ...ples/granular/log.27Jun24.pour.drum.g++.1 → ...ples/granular/log.29Jul26.pour.drum.g++.1
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Original file line number Diff line number Diff line change
@@ -1,4 +1,6 @@
LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
LAMMPS (4 Jul 2026 - Development - patch_4Jul2026-308-g7ee3eb9867-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread.
using 1 OpenMP thread(s) per MPI task
# 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.
Expand Down Expand Up @@ -134,8 +136,8 @@ Neighbor list info ...
binsize = 0.60363143, bins = 50 50 83
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair granular, perpetual
attributes: half, newton on, size, history
pair build: half/size/bin/atomonly/newton
attributes: half, newton on, history
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.95 | 15.95 | 15.95 Mbytes
Expand All @@ -161,32 +163,32 @@ 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 2.46916 on 1 procs for 2000 steps with 4000 atoms
Loop time of 1.55064 on 1 procs for 2000 steps with 4000 atoms

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
Performance: 111437.919 tau/day, 1289.791 timesteps/s, 5.159 Matom-step/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.32379 | 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
Pair | 0.15478 | 0.15478 | 0.15478 | 0.0 | 9.98
Neigh | 0.46592 | 0.46592 | 0.46592 | 0.0 | 30.05
Comm | 0.018805 | 0.018805 | 0.018805 | 0.0 | 1.21
Output | 0.00040905 | 0.00040905 | 0.00040905 | 0.0 | 0.03
Modify | 0.88802 | 0.88802 | 0.88802 | 0.0 | 57.27
Other | | 0.0227 | | | 1.46

Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 192 ave 192 max 192 min
Nghost: 155 ave 155 max 155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6959 ave 6959 max 6959 min
Neighs: 8414 ave 8414 max 8414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6959
Ave neighs/atom = 1.73975
Neighbor list builds = 1042
Dangerous builds = 82
Total # of neighbors = 8414
Ave neighs/atom = 2.1035
Neighbor list builds = 1000
Dangerous builds = 0

#Remove any particles that are above z > 0.5*drum_height
delete_atoms group delgroup
Expand All @@ -212,61 +214,61 @@ run 3000
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 47.350194 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: 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
2000 4000 34.491321 0
2100 4000 28.528867 0.031415927
2200 4000 22.853017 0.062831853
2300 4000 19.015269 0.09424778
2400 4000 14.620237 0.12566371
2500 4000 12.495189 0.15707963
2600 4000 9.8887135 0.18849556
2700 4000 8.0954872 0.21991149
2800 4000 6.8618457 0.25132741
2900 4000 6.3433991 0.28274334
3000 4000 6.7136444 0.31415927
3100 4000 7.134964 0.34557519
3200 4000 7.6235832 0.37699112
3300 4000 8.0578994 0.40840704
3400 4000 8.4105848 0.43982297
3500 4000 8.6603796 0.4712389
3600 4000 8.7275102 0.50265482
3700 4000 8.6930879 0.53407075
3800 4000 8.3881001 0.56548668
3900 4000 7.9725628 0.5969026
4000 4000 7.2877719 0.62831853
4100 4000 6.5443953 0.65973446
4200 4000 5.6349565 0.69115038
4300 4000 4.5692985 0.72256631
4400 4000 3.6846732 0.75398224
4500 4000 3.0894877 0.78539816
4600 4000 2.638202 0.81681409
4700 4000 2.3488301 0.84823002
4800 4000 2.0430155 0.87964594
4900 4000 1.8529835 0.91106187
5000 4000 1.7104808 0.9424778
Loop time of 5.48425 on 1 procs for 3000 steps with 4000 atoms

Performance: 47262.596 tau/day, 547.021 timesteps/s, 2.188 Matom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
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
Pair | 2.3285 | 2.3285 | 2.3285 | 0.0 | 42.46
Neigh | 0.99368 | 0.99368 | 0.99368 | 0.0 | 18.12
Comm | 0.028514 | 0.028514 | 0.028514 | 0.0 | 0.52
Output | 0.00067715 | 0.00067715 | 0.00067715 | 0.0 | 0.01
Modify | 2.1021 | 2.1021 | 2.1021 | 0.0 | 38.33
Other | | 0.03083 | | | 0.56

Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 353 ave 353 max 353 min
Nghost: 422 ave 422 max 422 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 12970 ave 12970 max 12970 min
Neighs: 23141 ave 23141 max 23141 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 12970
Ave neighs/atom = 3.2425
Neighbor list builds = 1236
Dangerous builds = 130
Total wall time: 0:00:10
Total # of neighbors = 23141
Ave neighs/atom = 5.78525
Neighbor list builds = 1034
Dangerous builds = 93
Total wall time: 0:00:07
144 changes: 73 additions & 71 deletions ...ples/granular/log.27Jun24.pour.drum.g++.4 → ...ples/granular/log.29Jul26.pour.drum.g++.4
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,4 +1,6 @@
LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
LAMMPS (4 Jul 2026 - Development - patch_4Jul2026-308-g7ee3eb9867-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread.
using 1 OpenMP thread(s) per MPI task
# 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.
Expand Down Expand Up @@ -134,8 +136,8 @@ Neighbor list info ...
binsize = 0.60363143, bins = 50 50 83
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair granular, perpetual
attributes: half, newton on, size, history
pair build: half/size/bin/atomonly/newton
attributes: half, newton on, history
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes
Expand All @@ -161,30 +163,30 @@ 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 0.717368 on 4 procs for 2000 steps with 4000 atoms
Loop time of 0.544266 on 4 procs for 2000 steps with 4000 atoms

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
Performance: 317491.854 tau/day, 3674.674 timesteps/s, 14.699 Matom-step/s
98.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.066314 | 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
Pair | 0.035993 | 0.036913 | 0.039258 | 0.7 | 6.78
Neigh | 0.11251 | 0.11399 | 0.11546 | 0.3 | 20.94
Comm | 0.039701 | 0.042488 | 0.046084 | 1.2 | 7.81
Output | 0.00022794 | 0.00027392 | 0.00030777 | 0.0 | 0.05
Modify | 0.32901 | 0.33336 | 0.3361 | 0.5 | 61.25
Other | | 0.01724 | | | 3.17

Nlocal: 1000 ave 1007 max 993 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 279.5 ave 288 max 265 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs: 1771 ave 1849 max 1683 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 274.75 ave 283 max 270 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Neighs: 2095 ave 2105 max 2070 min
Histogram: 1 0 0 0 0 0 0 0 1 2

Total # of neighbors = 7084
Ave neighs/atom = 1.771
Total # of neighbors = 8380
Ave neighs/atom = 2.095
Neighbor list builds = 1000
Dangerous builds = 0

Expand Down Expand Up @@ -212,61 +214,61 @@ run 3000
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 21.56 | 21.56 | 21.56 Mbytes
Step Atoms KinEng v_theta
2000 4000 59.519618 0
2100 4000 46.959463 0.031415927
2200 4000 33.575692 0.062831853
2300 4000 24.142787 0.09424778
2400 4000 17.337935 0.12566371
2500 4000 18.547345 0.15707963
2600 4000 17.504214 0.18849556
2700 4000 16.24609 0.21991149
2800 4000 14.074959 0.25132741
2900 4000 11.85315 0.28274334
3000 4000 9.1440638 0.31415927
3100 4000 7.0279268 0.34557519
3200 4000 5.9258872 0.37699112
3300 4000 5.8615694 0.40840704
3400 4000 5.9779406 0.43982297
3500 4000 6.4357798 0.4712389
3600 4000 6.4960487 0.50265482
3700 4000 6.586721 0.53407075
3800 4000 6.5979634 0.56548668
3900 4000 6.5728243 0.5969026
4000 4000 6.3664722 0.62831853
4100 4000 6.025512 0.65973446
4200 4000 5.5922152 0.69115038
4300 4000 5.0429386 0.72256631
4400 4000 4.3669836 0.75398224
4500 4000 3.8125957 0.78539816
4600 4000 3.3457033 0.81681409
4700 4000 2.9405372 0.84823002
4800 4000 2.6544181 0.87964594
4900 4000 2.4465164 0.91106187
5000 4000 2.2332401 0.9424778
Loop time of 2.47988 on 4 procs for 3000 steps with 4000 atoms

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
2000 4000 34.53412 0
2100 4000 28.438855 0.031415927
2200 4000 22.778408 0.062831853
2300 4000 19.00769 0.09424778
2400 4000 14.669427 0.12566371
2500 4000 12.523678 0.15707963
2600 4000 9.9424995 0.18849556
2700 4000 8.308304 0.21991149
2800 4000 6.9041954 0.25132741
2900 4000 6.4056281 0.28274334
3000 4000 6.7414937 0.31415927
3100 4000 7.1691233 0.34557519
3200 4000 7.5888616 0.37699112
3300 4000 7.9618459 0.40840704
3400 4000 8.3020331 0.43982297
3500 4000 8.5829364 0.4712389
3600 4000 8.7037462 0.50265482
3700 4000 8.7375127 0.53407075
3800 4000 8.5202439 0.56548668
3900 4000 8.0620062 0.5969026
4000 4000 7.3991861 0.62831853
4100 4000 6.5695605 0.65973446
4200 4000 5.729989 0.69115038
4300 4000 4.7379827 0.72256631
4400 4000 3.8932995 0.75398224
4500 4000 3.3324779 0.78539816
4600 4000 2.903843 0.81681409
4700 4000 2.5502083 0.84823002
4800 4000 2.2388391 0.87964594
4900 4000 2.0105779 0.91106187
5000 4000 1.8499983 0.9424778
Loop time of 1.71672 on 4 procs for 3000 steps with 4000 atoms

Performance: 150985.172 tau/day, 1747.514 timesteps/s, 6.990 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 | 0.51755 | 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
Pair | 0.45857 | 0.58625 | 0.68359 | 10.7 | 34.15
Neigh | 0.23305 | 0.2645 | 0.29219 | 4.3 | 15.41
Comm | 0.081072 | 0.21277 | 0.37812 | 23.4 | 12.39
Output | 0.00043957 | 0.00094769 | 0.001482 | 0.0 | 0.06
Modify | 0.49579 | 0.56857 | 0.64207 | 6.9 | 33.12
Other | | 0.08369 | | | 4.88

Nlocal: 1000 ave 1312 max 688 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 555.25 ave 838 max 429 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Neighs: 3277.75 ave 4525 max 2052 min
Nghost: 604.25 ave 875 max 478 min
Histogram: 2 1 0 0 0 0 0 0 0 1
Neighs: 5721 ave 7923 max 3530 min
Histogram: 1 1 0 0 0 0 0 0 1 1

Total # of neighbors = 13111
Ave neighs/atom = 3.27775
Neighbor list builds = 1254
Dangerous builds = 130
Total wall time: 0:00:03
Total # of neighbors = 22884
Ave neighs/atom = 5.721
Neighbor list builds = 1031
Dangerous builds = 93
Total wall time: 0:00:02
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