diff --git a/examples/granular/in.pour.heat b/examples/granular/in.pour.heat index f3bf9bcccc..907e56dc39 100644 --- a/examples/granular/in.pour.heat +++ b/examples/granular/in.pour.heat @@ -75,10 +75,5 @@ timestep 0.001 #dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow -#For removal later -compute 1 all property/atom radius -variable zmax atom z+c_1>0.5*${drum_height} -group delgroup dynamic all var zmax every 10000 - run 100000 diff --git a/examples/granular/log.15Sep22.pour.drum.g++.1 b/examples/granular/log.28Mar23.pour.drum.g++.1 similarity index 72% rename from examples/granular/log.15Sep22.pour.drum.g++.1 rename to examples/granular/log.28Mar23.pour.drum.g++.1 index 75cc115dd1..4d6744101a 100644 --- a/examples/granular/log.15Sep22.pour.drum.g++.1 +++ b/examples/granular/log.28Mar23.pour.drum.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (15 Sep 2022) +LAMMPS (28 Mar 2023 - Development) # 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. @@ -129,16 +129,16 @@ Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.2 - ghost atom cutoff = 1.2 - binsize = 0.6, bins = 50 50 84 + master list distance cutoff = 1.2072629 + ghost atom cutoff = 1.2072629 + 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/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 16.08 | 16.08 | 16.08 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.95 | 15.95 | 15.95 Mbytes Step Atoms KinEng v_theta 0 0 -0 0 100 4000 -0 0 @@ -161,32 +161,32 @@ Per MPI rank memory allocation (min/avg/max) = 16.08 | 16.08 | 16.08 Mbytes 1800 4000 -0 0 1900 4000 -0 0 2000 4000 -0 0 -Loop time of 2.81549 on 1 procs for 2000 steps with 4000 atoms +Loop time of 2.86367 on 1 procs for 2000 steps with 4000 atoms -Performance: 61374.657 tau/day, 710.355 timesteps/s, 2.841 Matom-step/s -98.4% CPU use with 1 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.35362 | 0.35362 | 0.35362 | 0.0 | 12.56 -Neigh | 1.0852 | 1.0852 | 1.0852 | 0.0 | 38.54 -Comm | 0.041891 | 0.041891 | 0.041891 | 0.0 | 1.49 -Output | 0.00059151 | 0.00059151 | 0.00059151 | 0.0 | 0.02 -Modify | 1.2814 | 1.2814 | 1.2814 | 0.0 | 45.51 -Other | | 0.0528 | | | 1.88 +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 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 179 ave 179 max 179 min +Nghost: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7019 ave 7019 max 7019 min +Neighs: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 7019 -Ave neighs/atom = 1.75475 -Neighbor list builds = 1000 -Dangerous builds = 0 +Total # of neighbors = 6959 +Ave neighs/atom = 1.73975 +Neighbor list builds = 1042 +Dangerous builds = 82 #Remove any particles that are above z > 0.5*drum_height delete_atoms group delgroup @@ -210,63 +210,63 @@ fix grav all gravity 10 vector 0 -1 0 variable theta equal 2*PI*elapsed/20000.0 run 3000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 22.42 | 22.42 | 22.42 Mbytes +Per MPI rank memory allocation (min/avg/max) = 22.3 | 22.3 | 22.3 Mbytes Step Atoms KinEng v_theta - 2000 4000 59.969827 0 - 2100 4000 47.251389 0.031415927 - 2200 4000 33.726755 0.062831853 - 2300 4000 24.212479 0.09424778 - 2400 4000 17.366268 0.12566371 - 2500 4000 18.502318 0.15707963 - 2600 4000 17.44981 0.18849556 - 2700 4000 16.068315 0.21991149 - 2800 4000 14.252644 0.25132741 - 2900 4000 11.544019 0.28274334 - 3000 4000 9.0353662 0.31415927 - 3100 4000 6.9955912 0.34557519 - 3200 4000 5.955137 0.37699112 - 3300 4000 5.8947849 0.40840704 - 3400 4000 6.0544729 0.43982297 - 3500 4000 6.5326359 0.4712389 - 3600 4000 6.6047764 0.50265482 - 3700 4000 6.7073614 0.53407075 - 3800 4000 6.7367804 0.56548668 - 3900 4000 6.6178006 0.5969026 - 4000 4000 6.3834858 0.62831853 - 4100 4000 5.8660652 0.65973446 - 4200 4000 5.308513 0.69115038 - 4300 4000 4.7270842 0.72256631 - 4400 4000 4.1920733 0.75398224 - 4500 4000 3.7068814 0.78539816 - 4600 4000 3.3259615 0.81681409 - 4700 4000 2.9339231 0.84823002 - 4800 4000 2.670752 0.87964594 - 4900 4000 2.4509115 0.91106187 - 5000 4000 2.2609335 0.9424778 -Loop time of 9.82178 on 1 procs for 3000 steps with 4000 atoms + 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 -Performance: 26390.330 tau/day, 305.444 timesteps/s, 1.222 Matom-step/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.2932 | 3.2932 | 3.2932 | 0.0 | 33.53 -Neigh | 2.2872 | 2.2872 | 2.2872 | 0.0 | 23.29 -Comm | 0.067117 | 0.067117 | 0.067117 | 0.0 | 0.68 -Output | 0.00093425 | 0.00093425 | 0.00093425 | 0.0 | 0.01 -Modify | 4.0986 | 4.0986 | 4.0986 | 0.0 | 41.73 -Other | | 0.07476 | | | 0.76 +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 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 363 ave 363 max 363 min +Nghost: 364 ave 364 max 364 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 13089 ave 13089 max 13089 min +Neighs: 12973 ave 12973 max 12973 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 13089 -Ave neighs/atom = 3.27225 -Neighbor list builds = 1247 +Total # of neighbors = 12973 +Ave neighs/atom = 3.24325 +Neighbor list builds = 1274 Dangerous builds = 130 Total wall time: 0:00:12 diff --git a/examples/granular/log.15Sep22.pour.drum.g++.4 b/examples/granular/log.28Mar23.pour.drum.g++.4 similarity index 71% rename from examples/granular/log.15Sep22.pour.drum.g++.4 rename to examples/granular/log.28Mar23.pour.drum.g++.4 index 4ab6f92b8b..059e6b848f 100644 --- a/examples/granular/log.15Sep22.pour.drum.g++.4 +++ b/examples/granular/log.28Mar23.pour.drum.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (15 Sep 2022) +LAMMPS (28 Mar 2023 - Development) # 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. @@ -129,16 +129,16 @@ Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.2 - ghost atom cutoff = 1.2 - binsize = 0.6, bins = 50 50 84 + master list distance cutoff = 1.2072629 + ghost atom cutoff = 1.2072629 + 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/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 15.3 | 15.3 | 15.3 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Atoms KinEng v_theta 0 0 -0 0 100 4000 -0 0 @@ -161,30 +161,30 @@ Per MPI rank memory allocation (min/avg/max) = 15.3 | 15.3 | 15.3 Mbytes 1800 4000 -0 0 1900 4000 -0 0 2000 4000 -0 0 -Loop time of 0.744926 on 4 procs for 2000 steps with 4000 atoms +Loop time of 0.748557 on 4 procs for 2000 steps with 4000 atoms -Performance: 231969.322 tau/day, 2684.830 timesteps/s, 10.739 Matom-step/s -98.1% CPU use with 4 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.064917 | 0.069813 | 0.074844 | 1.7 | 9.37 -Neigh | 0.15075 | 0.15915 | 0.1692 | 1.9 | 21.36 -Comm | 0.11223 | 0.11821 | 0.12247 | 1.1 | 15.87 -Output | 0.00030739 | 0.00036898 | 0.00046777 | 0.0 | 0.05 -Modify | 0.36068 | 0.36657 | 0.37031 | 0.7 | 49.21 -Other | | 0.03082 | | | 4.14 +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 -Nlocal: 1000 ave 1010 max 990 min +Nlocal: 1000 ave 1011 max 989 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 285 ave 287 max 283 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 1714.25 ave 1764 max 1651 min -Histogram: 1 0 1 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 -Total # of neighbors = 6857 -Ave neighs/atom = 1.71425 +Total # of neighbors = 7084 +Ave neighs/atom = 1.771 Neighbor list builds = 1000 Dangerous builds = 0 @@ -210,63 +210,63 @@ fix grav all gravity 10 vector 0 -1 0 variable theta equal 2*PI*elapsed/20000.0 run 3000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 21.6 | 21.6 | 21.6 Mbytes +Per MPI rank memory allocation (min/avg/max) = 21.56 | 21.56 | 21.56 Mbytes Step Atoms KinEng v_theta - 2000 4000 60.10546 0 - 2100 4000 47.274123 0.031415927 - 2200 4000 33.475582 0.062831853 - 2300 4000 24.083669 0.09424778 - 2400 4000 17.36351 0.12566371 - 2500 4000 18.576501 0.15707963 - 2600 4000 17.39 0.18849556 - 2700 4000 15.789254 0.21991149 - 2800 4000 14.08156 0.25132741 - 2900 4000 11.636681 0.28274334 - 3000 4000 8.9897685 0.31415927 - 3100 4000 7.0703519 0.34557519 - 3200 4000 6.0741809 0.37699112 - 3300 4000 5.8286097 0.40840704 - 3400 4000 6.059001 0.43982297 - 3500 4000 6.4310861 0.4712389 - 3600 4000 6.3957528 0.50265482 - 3700 4000 6.4858292 0.53407075 - 3800 4000 6.4685962 0.56548668 - 3900 4000 6.3469676 0.5969026 - 4000 4000 6.2808022 0.62831853 - 4100 4000 5.957048 0.65973446 - 4200 4000 5.5378951 0.69115038 - 4300 4000 4.8523264 0.72256631 - 4400 4000 4.2485239 0.75398224 - 4500 4000 3.7587486 0.78539816 - 4600 4000 3.327008 0.81681409 - 4700 4000 2.9421013 0.84823002 - 4800 4000 2.75247 0.87964594 - 4900 4000 2.5306332 0.91106187 - 5000 4000 2.352504 0.9424778 -Loop time of 2.48704 on 4 procs for 3000 steps with 4000 atoms + 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 2.5078 on 4 procs for 3000 steps with 4000 atoms -Performance: 104220.238 tau/day, 1206.253 timesteps/s, 4.825 Matom-step/s -98.6% CPU use with 4 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.51605 | 0.70407 | 0.86299 | 14.7 | 28.31 -Neigh | 0.3522 | 0.42808 | 0.50041 | 8.0 | 17.21 -Comm | 0.17318 | 0.42324 | 0.7046 | 29.0 | 17.02 -Output | 0.00079725 | 0.0013956 | 0.002092 | 1.3 | 0.06 -Modify | 0.68507 | 0.79676 | 0.90954 | 8.9 | 32.04 -Other | | 0.1335 | | | 5.37 +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 -Nlocal: 1000 ave 1330 max 670 min +Nlocal: 1000 ave 1311 max 689 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 525.5 ave 781 max 417 min -Histogram: 2 1 0 0 0 0 0 0 0 1 -Neighs: 3243.75 ave 4460 max 2012 min +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 Histogram: 1 1 0 0 0 0 0 0 1 1 -Total # of neighbors = 12975 -Ave neighs/atom = 3.24375 -Neighbor list builds = 1299 -Dangerous builds = 129 +Total # of neighbors = 13111 +Ave neighs/atom = 3.27775 +Neighbor list builds = 1254 +Dangerous builds = 130 Total wall time: 0:00:03 diff --git a/examples/granular/log.15Sep22.pour.flatwall.g++.1 b/examples/granular/log.28Mar23.pour.flatwall.g++.1 similarity index 82% rename from examples/granular/log.15Sep22.pour.flatwall.g++.1 rename to examples/granular/log.28Mar23.pour.flatwall.g++.1 index f863993b46..0879b2ae13 100644 --- a/examples/granular/log.15Sep22.pour.flatwall.g++.1 +++ b/examples/granular/log.28Mar23.pour.flatwall.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (15 Sep 2022) +LAMMPS (28 Mar 2023 - Development) # pour two types of particles (cohesive and non-cohesive) on flat wall variable name string pour_two_types @@ -97,35 +97,35 @@ 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 = 1.15 - ghost atom cutoff = 1.15 - binsize = 0.575, bins = 35 35 53 + master list distance cutoff = 1.2035132 + ghost atom cutoff = 1.2035132 + binsize = 0.60175662, bins = 34 34 50 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history pair build: half/size/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 15.27 | 15.27 | 15.27 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.24 | 15.24 | 15.24 Mbytes Step Atoms KinEng 0 0 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 100 926 -0 200 926 -0 300 926 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +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: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +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: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 1100 2954 -0 1200 2954 -0 1300 2954 -0 @@ -166,30 +166,30 @@ WARNING: Less insertions than requested (../fix_pour.cpp:681) 4800 3000 -0 4900 3000 -0 5000 3000 -0 -Loop time of 10.7721 on 1 procs for 5000 steps with 3000 atoms +Loop time of 10.8677 on 1 procs for 5000 steps with 3000 atoms -Performance: 40103.467 tau/day, 464.160 timesteps/s, 1.392 Matom-step/s -99.5% CPU use with 1 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.1117 | 8.1117 | 8.1117 | 0.0 | 75.30 -Neigh | 1.2885 | 1.2885 | 1.2885 | 0.0 | 11.96 -Comm | 0.059888 | 0.059888 | 0.059888 | 0.0 | 0.56 -Output | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.01 -Modify | 1.2436 | 1.2436 | 1.2436 | 0.0 | 11.54 -Other | | 0.06727 | | | 0.62 +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 Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 471 ave 471 max 471 min +Nghost: 477 ave 477 max 477 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 16713 ave 16713 max 16713 min +Neighs: 16725 ave 16725 max 16725 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 16713 -Ave neighs/atom = 5.571 -Neighbor list builds = 1102 +Total # of neighbors = 16725 +Ave neighs/atom = 5.575 +Neighbor list builds = 1109 Dangerous builds = 0 Total wall time: 0:00:10 diff --git a/examples/granular/log.15Sep22.pour.flatwall.g++.4 b/examples/granular/log.28Mar23.pour.flatwall.g++.4 similarity index 80% rename from examples/granular/log.15Sep22.pour.flatwall.g++.4 rename to examples/granular/log.28Mar23.pour.flatwall.g++.4 index 5fb99ea042..fd49a05b6c 100644 --- a/examples/granular/log.15Sep22.pour.flatwall.g++.4 +++ b/examples/granular/log.28Mar23.pour.flatwall.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (15 Sep 2022) +LAMMPS (28 Mar 2023 - Development) # pour two types of particles (cohesive and non-cohesive) on flat wall variable name string pour_two_types @@ -97,35 +97,35 @@ 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 = 1.15 - ghost atom cutoff = 1.15 - binsize = 0.575, bins = 35 35 53 + master list distance cutoff = 1.2035132 + ghost atom cutoff = 1.2035132 + binsize = 0.60175662, bins = 34 34 50 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair granular, perpetual attributes: half, newton on, size, history pair build: half/size/bin/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step Atoms KinEng 0 0 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 100 926 -0 200 926 -0 300 926 -0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +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: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +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: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 1100 2954 -0 1200 2954 -0 1300 2954 -0 @@ -166,30 +166,30 @@ WARNING: Less insertions than requested (../fix_pour.cpp:681) 4800 3000 -0 4900 3000 -0 5000 3000 -0 -Loop time of 4.06277 on 4 procs for 5000 steps with 3000 atoms +Loop time of 4.13223 on 4 procs for 5000 steps with 3000 atoms -Performance: 106331.276 tau/day, 1230.686 timesteps/s, 3.692 Matom-step/s -98.7% CPU use with 4 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.85426 | 1.7801 | 2.7631 | 64.4 | 43.82 -Neigh | 0.18775 | 0.25657 | 0.3279 | 11.5 | 6.32 -Comm | 0.23605 | 1.3334 | 2.3703 | 81.6 | 32.82 -Output | 0.00059456 | 0.0008165 | 0.0012002 | 0.0 | 0.02 -Modify | 0.59336 | 0.64066 | 0.6864 | 4.3 | 15.77 -Other | | 0.05122 | | | 1.26 +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 -Nlocal: 750 ave 1032 max 463 min +Nlocal: 750 ave 1038 max 458 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 426.5 ave 482 max 375 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 4164.25 ave 6310 max 1941 min +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 Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 16657 -Ave neighs/atom = 5.5523333 -Neighbor list builds = 1114 +Total # of neighbors = 16745 +Ave neighs/atom = 5.5816667 +Neighbor list builds = 1116 Dangerous builds = 0 Total wall time: 0:00:04 diff --git a/examples/granular/log.15Sep22.pour.heat.g++.1 b/examples/granular/log.28Mar23.pour.heat.g++.1 similarity index 98% rename from examples/granular/log.15Sep22.pour.heat.g++.1 rename to examples/granular/log.28Mar23.pour.heat.g++.1 index 24c128c0a6..9ee7612e45 100644 --- a/examples/granular/log.15Sep22.pour.heat.g++.1 +++ b/examples/granular/log.28Mar23.pour.heat.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (22 Dec 2022) +LAMMPS (28 Mar 2023 - Development) # pour one types of particles into cylinder and oscillate # temperature of the bottom plate @@ -77,7 +77,7 @@ region insreg cylinder z 5 5 4.45 30 ${boxz} region insreg cylinder z 5 5 4.45 30 50 fix 0 all property/atom temperature heatflow -WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:196) +WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:194) fix 1 all balance 100 1.0 shift xy 5 1.1 fix 2 all nve/sphere fix 3 all heat/flow constant 1.0 @@ -112,14 +112,8 @@ thermo 100 timestep 0.001 -#dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow - -#For removal later -compute 1 all property/atom radius -variable zmax atom z+c_1>0.5*${drum_height} -variable zmax atom z+c_1>0.5*30 -group delgroup dynamic all var zmax every 10000 -dynamic group delgroup defined +dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow +dump 1 all custom 1000 heat_plate.dump id type radius mass x y z temperature heatflow run 100000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule @@ -138,24 +132,24 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 5.944 | 5.944 | 5.944 Mbytes Step Atoms KinEng Pxx Pyy Pzz 0 0 -0 0 0 0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 100 536 -0 0 0 7.4220499 200 536 -0 0 0 10.753096 300 536 -0 0 0 13.500241 400 536 -0 0 0 18.036636 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 500 903 -0 0 0 25.955524 600 903 -0 0 0 32.116907 700 903 -0 0.03620165 0.033499977 32.179357 800 903 -0 0.2106713 0.26431108 36.206318 -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 900 1265 -0 0.2667335 0.20266671 44.177757 1000 1265 -0 0.51829264 0.67739216 49.904079 1100 1265 -0 0.87526847 0.66040207 53.13465 1200 1265 -0 0.7989492 0.81976513 54.277194 -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 1300 1618 -0 1.0736038 1.2317728 60.921948 1400 1618 -0 3.6835952 3.1929764 60.725834 1500 1618 -0 2.756994 2.611876 61.575807 @@ -1144,20 +1138,20 @@ WARNING: Less insertions than requested (../fix_pour.cpp:681) 99800 2000 -0 7.9486941 7.5271104 6.5519215 99900 2000 -0 7.9486942 7.5271152 6.5519136 100000 2000 -0 7.9486939 7.5271185 6.5519079 -Loop time of 85.1866 on 1 procs for 100000 steps with 2000 atoms +Loop time of 92.4328 on 1 procs for 100000 steps with 2000 atoms -Performance: 101424.442 tau/day, 1173.894 timesteps/s, 2.348 Matom-step/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 93473.341 tau/day, 1081.867 timesteps/s, 2.164 Matom-step/s +92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 63.448 | 63.448 | 63.448 | 0.0 | 74.48 -Neigh | 2.7318 | 2.7318 | 2.7318 | 0.0 | 3.21 -Comm | 1.2139 | 1.2139 | 1.2139 | 0.0 | 1.43 -Output | 0.030165 | 0.030165 | 0.030165 | 0.0 | 0.04 -Modify | 16.878 | 16.878 | 16.878 | 0.0 | 19.81 -Other | | 0.8845 | | | 1.04 +Pair | 64.102 | 64.102 | 64.102 | 0.0 | 69.35 +Neigh | 2.666 | 2.666 | 2.666 | 0.0 | 2.88 +Comm | 1.205 | 1.205 | 1.205 | 0.0 | 1.30 +Output | 6.6387 | 6.6387 | 6.6387 | 0.0 | 7.18 +Modify | 16.945 | 16.945 | 16.945 | 0.0 | 18.33 +Other | | 0.8768 | | | 0.95 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1171,4 +1165,4 @@ Ave neighs/atom = 4.8175 Neighbor list builds = 3285 Dangerous builds = 0 -Total wall time: 0:01:25 +Total wall time: 0:01:32 diff --git a/examples/granular/log.15Sep22.pour.heat.g++.4 b/examples/granular/log.28Mar23.pour.heat.g++.4 similarity index 98% rename from examples/granular/log.15Sep22.pour.heat.g++.4 rename to examples/granular/log.28Mar23.pour.heat.g++.4 index 864a7898c3..5cdf89d255 100644 --- a/examples/granular/log.15Sep22.pour.heat.g++.4 +++ b/examples/granular/log.28Mar23.pour.heat.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (22 Dec 2022) +LAMMPS (28 Mar 2023 - Development) # pour one types of particles into cylinder and oscillate # temperature of the bottom plate @@ -77,7 +77,7 @@ region insreg cylinder z 5 5 4.45 30 ${boxz} region insreg cylinder z 5 5 4.45 30 50 fix 0 all property/atom temperature heatflow -WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:196) +WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:194) fix 1 all balance 100 1.0 shift xy 5 1.1 fix 2 all nve/sphere fix 3 all heat/flow constant 1.0 @@ -114,13 +114,6 @@ timestep 0.001 #dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow -#For removal later -compute 1 all property/atom radius -variable zmax atom z+c_1>0.5*${drum_height} -variable zmax atom z+c_1>0.5*30 -group delgroup dynamic all var zmax every 10000 -dynamic group delgroup defined - run 100000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... @@ -138,24 +131,24 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes Step Atoms KinEng Pxx Pyy Pzz 0 0 -0 0 0 0 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 100 536 -0 0 0 7.4220499 200 536 -0 0 0 10.753096 300 536 -0 0 0 13.500241 400 536 -0 0 0 18.036636 -WARNING: Less insertions than requested (../fix_pour.cpp:681) -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 500 903 -0 0 0 25.955524 600 903 -0 0 0 32.116907 700 903 -0 0.03620165 0.033499977 32.179357 800 903 -0 0.2106713 0.26431108 36.206318 -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 900 1265 -0 0.2667335 0.20266671 44.177757 1000 1265 -0 0.51829265 0.67739212 49.904079 1100 1265 -0 0.87525564 0.6604066 53.13465 1200 1265 -0 0.8016023 0.82120199 54.27487 -WARNING: Less insertions than requested (../fix_pour.cpp:681) +WARNING: Fewer insertions than requested (../fix_pour.cpp:681) 1300 1618 -0 1.0922969 1.2299526 61.033455 1400 1618 -0 3.4739827 3.2058732 60.989867 1500 1618 -0 2.952107 2.7920855 61.208615 @@ -1144,20 +1137,20 @@ WARNING: Less insertions than requested (../fix_pour.cpp:681) 99800 2000 -0 7.5931492 7.7670928 6.2908349 99900 2000 -0 7.5931443 7.7670902 6.29084 100000 2000 -0 7.5931395 7.7670875 6.2908449 -Loop time of 29.8443 on 4 procs for 100000 steps with 2000 atoms +Loop time of 30.0046 on 4 procs for 100000 steps with 2000 atoms -Performance: 289502.519 tau/day, 3350.724 timesteps/s, 6.701 Matom-step/s -96.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 287955.602 tau/day, 3332.819 timesteps/s, 6.666 Matom-step/s +96.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14.343 | 15.321 | 16.586 | 22.2 | 51.34 -Neigh | 0.50641 | 0.541 | 0.58175 | 3.8 | 1.81 -Comm | 4.9356 | 6.3418 | 7.3742 | 38.3 | 21.25 -Output | 0.019257 | 0.022039 | 0.029648 | 3.0 | 0.07 -Modify | 6.8727 | 6.9724 | 7.084 | 2.9 | 23.36 -Other | | 0.6461 | | | 2.16 +Pair | 14.456 | 15.429 | 16.749 | 23.8 | 51.42 +Neigh | 0.50522 | 0.53511 | 0.56337 | 3.4 | 1.78 +Comm | 4.8655 | 6.3036 | 7.267 | 39.7 | 21.01 +Output | 0.018666 | 0.021667 | 0.030382 | 3.4 | 0.07 +Modify | 6.9997 | 7.0865 | 7.1678 | 2.3 | 23.62 +Other | | 0.6286 | | | 2.09 Nlocal: 500 ave 504 max 496 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1171,4 +1164,4 @@ Ave neighs/atom = 4.8195 Neighbor list builds = 3151 Dangerous builds = 0 -Total wall time: 0:00:29 +Total wall time: 0:00:30 diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index d1f8aeaa3d..9f9716094f 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -196,7 +196,7 @@ void FixWallGranRegion::post_force(int /*vflag*/) if ((!mask[i]) & groupbit) continue; if (! region->match(x[i][0], x[i][1], x[i][2])) continue; - nc = region->surface(x[i][0], x[i][1], x[i][2], model->pulloff_distance(radius[i], 0.0)); + nc = region->surface(x[i][0], x[i][1], x[i][2], radius[i] + model->pulloff_distance(radius[i], 0.0)); if (nc > tmax) error->one(FLERR, "Too many wallgran/region contacts for one particle"); // shear history maintenance