From edaab05db6c6565ab70f2942ea443ae5c2015e09 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 4 Feb 2025 13:12:35 -0700 Subject: [PATCH] Tweaking BPM plastic example parameters --- examples/bpm/plasticity/in.bpm.plasticity | 21 +- .../log.19Nov2024.bpm.plasticity.g++.1 | 2553 ++++++++++------- 2 files changed, 1516 insertions(+), 1058 deletions(-) diff --git a/examples/bpm/plasticity/in.bpm.plasticity b/examples/bpm/plasticity/in.bpm.plasticity index 47e82455ed..4cf8f277a8 100644 --- a/examples/bpm/plasticity/in.bpm.plasticity +++ b/examples/bpm/plasticity/in.bpm.plasticity @@ -65,9 +65,9 @@ special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 bond_style bpm/spring/plastic break no smooth no bond_coeff 1 1.0 0 1.0 1.0 -bond_coeff 2 1.0 0 1.0 0.03 -bond_coeff 3 1.0 0 1.0 0.02 -bond_coeff 4 1.0 0 1.0 0.01 +bond_coeff 2 1.0 0 1.0 0.022 +bond_coeff 3 1.0 0 1.0 0.0185 +bond_coeff 4 1.0 0 1.0 0.017 # apply load @@ -76,9 +76,10 @@ region load block EDGE EDGE 38.0 EDGE EDGE EDGE units box group anchor region anchor group load region load +variable fload equal ramp(0.0,-0.0005) fix 2 anchor setforce 0.0 0.0 0.0 -fix 3 load addforce 0.0 0.0 -0.0005 -fix 4 all viscous 0.001 +fix 3 load addforce 0.0 0.0 v_fload +fix 4 all viscous 0.0016 compute zmin1 c1 reduce min z compute zmin2 c2 reduce min z @@ -86,11 +87,17 @@ compute zmin3 c3 reduce min z compute zmin4 c4 reduce min z thermo_style custom step ke c_zmin1 c_zmin2 c_zmin3 c_zmin4 -#dump 1 all custom 200 atomDump id type x y z +#dump 1 all custom 1000 atomDump id type x y z +run 30000 + +# hold load + +unfix 3 +fix 3 load addforce 0.0 0.0 -0.0005 run 50000 # remove load unfix 3 -run 50000 +run 60000 diff --git a/examples/bpm/plasticity/log.19Nov2024.bpm.plasticity.g++.1 b/examples/bpm/plasticity/log.19Nov2024.bpm.plasticity.g++.1 index 45fd829e70..e51437b585 100644 --- a/examples/bpm/plasticity/log.19Nov2024.bpm.plasticity.g++.1 +++ b/examples/bpm/plasticity/log.19Nov2024.bpm.plasticity.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1028-g800a5f6310-modified) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1034-ged627579f6-modified) # Load then unload four cantilevers with different plastic yield strains # model from DOI: 10.1016/j.powtec.2024.120563 @@ -255,21 +255,21 @@ Per MPI rank memory allocation (min/avg/max) = 9.752 | 9.752 | 9.752 Mbytes 19800 1.7683141e-06 3.8353201e-08 1.29417e-05 1.0764969e-05 1.116828e-05 19900 1.7664071e-06 3.2153664e-08 9.4515931e-06 1.1051242e-05 1.0924767e-05 20000 1.7618892e-06 2.2689236e-08 8.4011955e-06 7.5721128e-06 8.9521609e-06 -Loop time of 2.54444 on 1 procs for 20000 steps with 2394 atoms +Loop time of 1.48476 on 1 procs for 20000 steps with 2394 atoms -Performance: 67912724.488 tau/day, 7860.269 timesteps/s, 18.817 Matom-step/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 116382628.128 tau/day, 13470.212 timesteps/s, 32.248 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 | 1.2052 | 1.2052 | 1.2052 | 0.0 | 47.37 -Bond | 0.00069514 | 0.00069514 | 0.00069514 | 0.0 | 0.03 -Neigh | 0.18155 | 0.18155 | 0.18155 | 0.0 | 7.14 -Comm | 0.0076275 | 0.0076275 | 0.0076275 | 0.0 | 0.30 -Output | 0.0043813 | 0.0043813 | 0.0043813 | 0.0 | 0.17 -Modify | 1.0429 | 1.0429 | 1.0429 | 0.0 | 40.99 -Other | | 0.1021 | | | 4.01 +Pair | 0.63885 | 0.63885 | 0.63885 | 0.0 | 43.03 +Bond | 0.00053413 | 0.00053413 | 0.00053413 | 0.0 | 0.04 +Neigh | 0.15112 | 0.15112 | 0.15112 | 0.0 | 10.18 +Comm | 0.0056225 | 0.0056225 | 0.0056225 | 0.0 | 0.38 +Output | 0.0032158 | 0.0032158 | 0.0032158 | 0.0 | 0.22 +Modify | 0.61597 | 0.61597 | 0.61597 | 0.0 | 41.49 +Other | | 0.06945 | | | 4.68 Nlocal: 2394 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -298,7 +298,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-2 neighbors 101 = max # of special neighbors special bonds CPU = 0.000 seconds - replicate CPU = 0.002 seconds + replicate CPU = 0.001 seconds region r1 block 0.0 20.0 EDGE EDGE EDGE EDGE side in units box region r2 block 20.0 40.0 EDGE EDGE EDGE EDGE side in units box @@ -408,7 +408,7 @@ Finding 1-2 1-3 1-4 neighbors ... special bond factors coul: 0 1 1 17 = max # of 1-2 neighbors 101 = max # of special neighbors - special bonds CPU = 0.003 seconds + special bonds CPU = 0.002 seconds create_bonds many c4 c4 4 0.0 1.5 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule WARNING: Bonds are defined but no bond style is set (../force.cpp:197) @@ -436,16 +436,16 @@ Finding 1-2 1-3 1-4 neighbors ... special bond factors coul: 0 1 1 17 = max # of 1-2 neighbors 101 = max # of special neighbors - special bonds CPU = 0.003 seconds + special bonds CPU = 0.002 seconds neighbor 0.3 bin special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 bond_style bpm/spring/plastic break no smooth no bond_coeff 1 1.0 0 1.0 1.0 -bond_coeff 2 1.0 0 1.0 0.03 -bond_coeff 3 1.0 0 1.0 0.02 -bond_coeff 4 1.0 0 1.0 0.01 +bond_coeff 2 1.0 0 1.0 0.022 +bond_coeff 3 1.0 0 1.0 0.0185 +bond_coeff 4 1.0 0 1.0 0.017 # apply load @@ -456,9 +456,10 @@ group anchor region anchor group load region load 592 atoms in group load +variable fload equal ramp(0.0,-0.0005) fix 2 anchor setforce 0.0 0.0 0.0 -fix 3 load addforce 0.0 0.0 -0.0005 -fix 4 all viscous 0.001 +fix 3 load addforce 0.0 0.0 v_fload +fix 4 all viscous 0.0016 compute zmin1 c1 reduce min z compute zmin2 c2 reduce min z @@ -466,9 +467,9 @@ compute zmin3 c3 reduce min z compute zmin4 c4 reduce min z thermo_style custom step ke c_zmin1 c_zmin2 c_zmin3 c_zmin4 -#dump 1 all custom 200 atomDump id type x y z +dump 1 all custom 1000 atomDump id type x y z -run 50000 +run 30000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -487,6 +488,18 @@ Your simulation uses code contributions which should be cited: pages = {1702--1718} } +- BPM/spring/plastic bond style: doi:10.1016/j.powtec.2024.120563 + +@Article{Clemmer2025, + author = {Clemmer, Joel T. and Lechman, Jeremy B.}, + title = {Onset and impact of plastic deformation in granular compaction}, + journal = {Powder Technology}, + year = 2025, + volume = 452, + number = 28, + pages = {120563} +} + CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule @@ -505,1069 +518,1507 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 20.02 | 20.02 | 20.02 Mbytes Step KinEng c_zmin1 c_zmin2 c_zmin3 c_zmin4 20000 0 -2.5009426 -2.5009426 -2.5009426 -2.5009426 - 20100 4.0956567e-07 -2.5160602 -2.5160602 -2.5160602 -2.5160602 - 20200 1.3143434e-06 -2.555086 -2.555086 -2.555086 -2.555086 - 20300 2.5328497e-06 -2.6114806 -2.6114806 -2.6114806 -2.6114806 - 20400 4.0044252e-06 -2.6807339 -2.6807339 -2.6807339 -2.6807339 - 20500 5.683827e-06 -2.7603965 -2.7603965 -2.7603965 -2.7603965 - 20600 7.5588865e-06 -2.8493381 -2.8493381 -2.8493381 -2.8493381 - 20700 9.5460405e-06 -2.9466232 -2.9466232 -2.9466232 -2.9466232 - 20800 1.1434976e-05 -3.0516294 -3.0516294 -3.0516294 -3.0516294 - 20900 1.3298452e-05 -3.1649086 -3.1649086 -3.1649086 -3.1649086 - 21000 1.5334087e-05 -3.2853774 -3.2853774 -3.2853774 -3.2853774 - 21100 1.7644543e-05 -3.4124904 -3.4124904 -3.4124904 -3.4124904 - 21200 2.0249305e-05 -3.5471314 -3.5471314 -3.5471314 -3.5471314 - 21300 2.3096201e-05 -3.6870368 -3.6870368 -3.6870368 -3.6870367 - 21400 2.6137865e-05 -3.8263018 -3.8263018 -3.8263018 -3.8262991 - 21500 2.94271e-05 -3.9605484 -3.9605484 -3.9605484 -3.9605778 - 21600 3.2932776e-05 -4.0900526 -4.0900526 -4.0900526 -4.0902275 - 21700 3.6482197e-05 -4.2183658 -4.2183658 -4.2183658 -4.2187208 - 21800 3.9901933e-05 -4.3498077 -4.3498077 -4.3498077 -4.3503142 - 21900 4.3096586e-05 -4.4878953 -4.4878953 -4.4878953 -4.4885197 - 22000 4.6065281e-05 -4.6348263 -4.6348263 -4.6348263 -4.6355379 - 22100 4.8854721e-05 -4.7916676 -4.7916676 -4.7916676 -4.7924466 - 22200 5.1467377e-05 -4.958865 -4.958865 -4.958865 -4.9597307 - 22300 5.3899117e-05 -5.1366375 -5.1366375 -5.1366375 -5.1376323 - 22400 5.6210492e-05 -5.3246709 -5.3246709 -5.3246709 -5.3257786 - 22500 5.8495105e-05 -5.5216133 -5.5216133 -5.5216133 -5.5227109 - 22600 6.0812028e-05 -5.7258178 -5.7258178 -5.7258178 -5.7265308 - 22700 6.3143749e-05 -5.9368597 -5.9368597 -5.9368595 -5.9365948 - 22800 6.5410125e-05 -6.1554904 -6.1554904 -6.155484 -6.1532615 - 22900 6.7542278e-05 -6.3835712 -6.3835712 -6.3835479 -6.3779477 - 23000 6.9507997e-05 -6.6216992 -6.6216992 -6.6216707 -6.6104365 - 23100 7.1266388e-05 -6.8682926 -6.8682926 -6.8682125 -6.8496968 - 23200 7.2755292e-05 -7.1203614 -7.1203614 -7.1199808 -7.0940328 - 23300 7.3926113e-05 -7.3743208 -7.3743208 -7.3732718 -7.3415245 - 23400 7.477841e-05 -7.6268907 -7.6268907 -7.624851 -7.5907534 - 23500 7.5367785e-05 -7.8755433 -7.8755433 -7.8722996 -7.840737 - 23600 7.5767316e-05 -8.118477 -8.118477 -8.1140037 -8.0907012 - 23700 7.602765e-05 -8.3545004 -8.3545004 -8.3489055 -8.3399761 - 23800 7.6179748e-05 -8.5831449 -8.5831448 -8.5766169 -8.588118 - 23900 7.6254392e-05 -8.8047933 -8.8047901 -8.7975178 -8.8348184 - 24000 7.6282088e-05 -9.0203998 -9.02038 -9.0124888 -9.0799295 - 24100 7.6273769e-05 -9.2308282 -9.2307693 -9.2224638 -9.3235303 - 24200 7.6210421e-05 -9.4363163 -9.4361182 -9.4281809 -9.5657774 - 24300 7.6054129e-05 -9.6364815 -9.6359364 -9.6298499 -9.8069317 - 24400 7.5770911e-05 -9.8308075 -9.8296133 -9.8273813 -10.047332 - 24500 7.5346158e-05 -10.019212 -10.016965 -10.020848 -10.287277 - 24600 7.4773894e-05 -10.202327 -10.198639 -10.21069 -10.526948 - 24700 7.4050263e-05 -10.381365 -10.375876 -10.397763 -10.766375 - 24800 7.3180356e-05 -10.557735 -10.550055 -10.58316 -11.005505 - 24900 7.2185526e-05 -10.732679 -10.722522 -10.767885 -11.244347 - 25000 7.1106011e-05 -10.907087 -10.894308 -10.952726 -11.483049 - 25100 6.9985212e-05 -11.081419 -11.066111 -11.138362 -11.721873 - 25200 6.8853108e-05 -11.255636 -11.238316 -11.325516 -11.961107 - 25300 6.7725304e-05 -11.429152 -11.410944 -11.514757 -12.201026 - 25400 6.660963e-05 -11.600933 -11.583606 -11.706214 -12.441881 - 25500 6.5511741e-05 -11.769787 -11.755527 -11.899618 -12.683904 - 25600 6.4431312e-05 -11.93471 -11.925846 -12.09448 -12.927272 - 25700 6.3358881e-05 -12.095051 -12.094001 -12.290238 -13.17205 - 25800 6.2279783e-05 -12.250417 -12.259724 -12.486358 -13.41819 - 25900 6.1182597e-05 -12.400395 -12.422931 -12.682434 -13.665588 - 26000 6.0064731e-05 -12.544284 -12.583582 -12.878121 -13.914096 - 26100 5.8931468e-05 -12.681003 -12.74145 -13.072993 -14.163547 - 26200 5.7791958e-05 -12.809231 -12.895994 -13.266591 -14.413818 - 26300 5.6657846e-05 -12.92764 -13.04641 -13.458453 -14.664819 - 26400 5.5543753e-05 -13.035138 -13.191802 -13.648055 -14.916483 - 26500 5.4465863e-05 -13.13102 -13.331331 -13.834847 -15.168771 - 26600 5.3437869e-05 -13.215073 -13.464305 -14.018282 -15.421628 - 26700 5.2467582e-05 -13.287603 -13.590164 -14.197897 -15.674928 - 26800 5.1557173e-05 -13.34938 -13.708555 -14.373328 -15.928477 - 26900 5.0705883e-05 -13.40147 -13.819378 -14.544261 -16.182031 - 27000 4.9911134e-05 -13.444985 -13.922817 -14.710472 -16.435349 - 27100 4.9168609e-05 -13.480839 -14.019362 -14.871829 -16.688246 - 27200 4.8472969e-05 -13.50963 -14.109672 -15.028327 -16.940585 - 27300 4.7820336e-05 -13.53168 -14.194403 -15.180117 -17.192235 - 27400 4.7210393e-05 -13.547187 -14.274111 -15.327496 -17.443055 - 27500 4.6646131e-05 -13.556406 -14.349198 -15.470825 -17.692916 - 27600 4.6131822e-05 -13.55974 -14.419959 -15.61046 -17.941734 - 27700 4.5671463e-05 -13.557748 -14.486644 -15.746709 -18.189438 - 27800 4.526841e-05 -13.55106 -14.549496 -15.879832 -18.435965 - 27900 4.4925027e-05 -13.540261 -14.608781 -16.01005 -18.681274 - 28000 4.4641149e-05 -13.525772 -14.664791 -16.137576 -18.925336 - 28100 4.4413443e-05 -13.507739 -14.717881 -16.262673 -19.168131 - 28200 4.4236093e-05 -13.485997 -14.768473 -16.385611 -19.409639 - 28300 4.4103038e-05 -13.460087 -14.816971 -16.506607 -19.649817 - 28400 4.4009677e-05 -13.429366 -14.863676 -16.625875 -19.88859 - 28500 4.395268e-05 -13.393145 -14.908709 -16.743629 -20.125895 - 28600 4.3929199e-05 -13.35081 -14.952007 -16.860112 -20.361701 - 28700 4.3931357e-05 -13.301876 -14.99336 -16.97559 -20.596003 - 28800 4.3958849e-05 -13.245964 -15.03248 -17.090288 -20.828842 - 28900 4.4017767e-05 -13.182747 -15.069077 -17.204323 -21.060354 - 29000 4.4112107e-05 -13.111905 -15.102891 -17.317673 -21.290863 - 29100 4.4238616e-05 -13.033134 -15.133697 -17.430203 -21.520613 - 29200 4.437609e-05 -12.946196 -15.161312 -17.541762 -21.749803 - 29300 4.4521265e-05 -12.851002 -15.185556 -17.652227 -21.97852 - 29400 4.4663842e-05 -12.747688 -15.206178 -17.761476 -22.206898 - 29500 4.4799305e-05 -12.63667 -15.222853 -17.869356 -22.435207 - 29600 4.4928852e-05 -12.518653 -15.235188 -17.975691 -22.66335 - 29700 4.5048862e-05 -12.394588 -15.242741 -18.080302 -22.89138 - 29800 4.5151469e-05 -12.265571 -15.245083 -18.183038 -23.119178 - 29900 4.5238694e-05 -12.132715 -15.241915 -18.283755 -23.346422 - 30000 4.5310976e-05 -11.997019 -15.23315 -18.382297 -23.572939 - 30100 4.5367895e-05 -11.859285 -15.218941 -18.478497 -23.798746 - 30200 4.5409758e-05 -11.720105 -15.199629 -18.572189 -24.023589 - 30300 4.5437914e-05 -11.579914 -15.175689 -18.663215 -24.246982 - 30400 4.5454781e-05 -11.439079 -15.147661 -18.751468 -24.468408 - 30500 4.546054e-05 -11.297967 -15.116074 -18.8369 -24.687405 - 30600 4.5448468e-05 -11.156981 -15.08141 -18.919516 -24.903683 - 30700 4.5410939e-05 -11.016532 -15.044084 -18.999368 -25.117042 - 30800 4.5339487e-05 -10.876969 -15.004442 -19.076532 -25.32748 - 30900 4.5224936e-05 -10.7385 -14.962771 -19.151114 -25.53528 - 31000 4.5064834e-05 -10.601114 -14.919327 -19.223245 -25.740748 - 31100 4.4858022e-05 -10.464556 -14.874359 -19.293077 -25.944182 - 31200 4.4603577e-05 -10.328349 -14.82811 -19.360777 -26.145888 - 31300 4.4302138e-05 -10.191878 -14.780786 -19.426527 -26.34594 - 31400 4.3955895e-05 -10.054501 -14.732515 -19.490517 -26.544193 - 31500 4.356891e-05 -9.9156707 -14.683313 -19.552928 -26.740381 - 31600 4.3145785e-05 -9.7750191 -14.633087 -19.613944 -26.934353 - 31700 4.2689819e-05 -9.6323955 -14.581655 -19.67376 -27.126104 - 31800 4.2204394e-05 -9.4878602 -14.528796 -19.73257 -27.31555 - 31900 4.169173e-05 -9.3416467 -14.474281 -19.790543 -27.502505 - 32000 4.1153109e-05 -9.1941157 -14.417899 -19.847789 -27.686714 - 32100 4.0588966e-05 -9.0457218 -14.359461 -19.904349 -27.86792 - 32200 3.9998911e-05 -8.8969982 -14.298815 -19.960257 -28.04599 - 32300 3.9382527e-05 -8.7485603 -14.235852 -20.01557 -28.220844 - 32400 3.8739886e-05 -8.6011166 -14.170496 -20.070338 -28.392428 - 32500 3.807179e-05 -8.455473 -14.102695 -20.124582 -28.560692 - 32600 3.7380597e-05 -8.3125174 -14.032425 -20.178286 -28.725584 - 32700 3.6669507e-05 -8.173176 -13.959714 -20.231415 -28.887079 - 32800 3.5942269e-05 -8.0383455 -13.884682 -20.283914 -29.045243 - 32900 3.5203089e-05 -7.9088151 -13.807571 -20.335713 -29.200239 - 33000 3.4455796e-05 -7.7851998 -13.728756 -20.386736 -29.352283 - 33100 3.3703315e-05 -7.6679015 -13.648728 -20.436897 -29.501552 - 33200 3.2947524e-05 -7.5571093 -13.568052 -20.486094 -29.648164 - 33300 3.2188895e-05 -7.4528303 -13.487314 -20.534215 -29.792195 - 33400 3.1427363e-05 -7.3549392 -13.407076 -20.581164 -29.933685 - 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tau/day, 1308.496 timesteps/s, 12.530 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 | 6.3143 | 6.3143 | 6.3143 | 0.0 | 9.22 -Bond | 50.992 | 50.992 | 50.992 | 0.0 | 74.44 -Neigh | 1.9091 | 1.9091 | 1.9091 | 0.0 | 2.79 -Comm | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.18 -Output | 0.043458 | 0.043458 | 0.043458 | 0.0 | 0.06 -Modify | 7.4924 | 7.4924 | 7.4924 | 0.0 | 10.94 -Other | | 1.626 | | | 2.37 +Pair | 2.5727 | 2.5727 | 2.5727 | 0.0 | 11.22 +Bond | 16.951 | 16.951 | 16.951 | 0.0 | 73.94 +Neigh | 0.25843 | 0.25843 | 0.25843 | 0.0 | 1.13 +Comm | 0.037787 | 0.037787 | 0.037787 | 0.0 | 0.16 +Output | 0.17723 | 0.17723 | 0.17723 | 0.0 | 0.77 +Modify | 2.4504 | 2.4504 | 2.4504 | 0.0 | 10.69 +Other | | 0.4793 | | | 2.09 Nlocal: 9576 ave 9576 max 9576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 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0.37652 | 0.0 | 0.90 +Comm | 0.044633 | 0.044633 | 0.044633 | 0.0 | 0.11 +Output | 0.29854 | 0.29854 | 0.29854 | 0.0 | 0.71 +Modify | 4.0413 | 4.0413 | 4.0413 | 0.0 | 9.65 +Other | | 0.8001 | | | 1.91 + +Nlocal: 9576 ave 9576 max 9576 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: 44699 ave 44699 max 44699 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 44699 +Ave neighs/atom = 4.6678154 +Ave special neighs/atom = 11.495405 +Neighbor list builds = 87 Dangerous builds = 0 # remove load unfix 3 -run 50000 +run 60000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 21.82 | 21.82 | 21.82 Mbytes +Per MPI rank memory allocation (min/avg/max) = 22.79 | 22.79 | 22.79 Mbytes Step KinEng c_zmin1 c_zmin2 c_zmin3 c_zmin4 - 70000 2.1813311e-07 -9.2730579 -12.893919 -21.521774 -34.603669 - 70100 2.7416894e-07 -9.2778729 -12.8872 -21.508977 -34.598374 - 70200 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3.5679663e-09 -2.5004006 -5.4531412 -10.74861 -17.25399 + 159900 3.5552803e-09 -2.5004006 -5.4549318 -10.750025 -17.254564 + 160000 3.5330905e-09 -2.5004006 -5.4567055 -10.75144 -17.255181 +Loop time of 49.2753 on 1 procs for 60000 steps with 9576 atoms -Performance: 6473210.162 tau/day, 749.214 timesteps/s, 7.174 Matom-step/s +Performance: 10520476.677 tau/day, 1217.648 timesteps/s, 11.660 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 | 6.3674 | 6.3674 | 6.3674 | 0.0 | 9.54 -Bond | 50.92 | 50.92 | 50.92 | 0.0 | 76.30 -Neigh | 1.1547 | 1.1547 | 1.1547 | 0.0 | 1.73 -Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 0.17 -Output | 0.041399 | 0.041399 | 0.041399 | 0.0 | 0.06 -Modify | 6.3682 | 6.3682 | 6.3682 | 0.0 | 9.54 -Other | | 1.768 | | | 2.65 +Pair | 6.0276 | 6.0276 | 6.0276 | 0.0 | 12.23 +Bond | 36.671 | 36.671 | 36.671 | 0.0 | 74.42 +Neigh | 0.63507 | 0.63507 | 0.63507 | 0.0 | 1.29 +Comm | 0.063752 | 0.063752 | 0.063752 | 0.0 | 0.13 +Output | 0.3562 | 0.3562 | 0.3562 | 0.0 | 0.72 +Modify | 4.5593 | 4.5593 | 4.5593 | 0.0 | 9.25 +Other | | 0.9622 | | | 1.95 Nlocal: 9576 ave 9576 max 9576 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: 44738 ave 44738 max 44738 min +Neighs: 44691 ave 44691 max 44691 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 44738 -Ave neighs/atom = 4.6718881 +Total # of neighbors = 44691 +Ave neighs/atom = 4.6669799 Ave special neighs/atom = 11.495405 -Neighbor list builds = 219 +Neighbor list builds = 147 Dangerous builds = 0 -Total wall time: 0:02:17 +Total wall time: 0:01:55