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update log file

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This commit is contained in:
Axel Kohlmeyer
2024-08-16 17:36:19 -04:00
parent 85d79e2aa5
commit 12016be69a
1 changed files with 155 additions and 219 deletions
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370
examples/PACKAGES/latboltz/toycar/log.09Mar22.toycar.g++.4 → examples/PACKAGES/latboltz/toycar/log.16Aug24.toycar.g++.8
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@ -1,4 +1,6 @@
LAMMPS (17 Feb 2022)
LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-653-ge4a654c7cd-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
#===========================================================================#
# Toy car driving down a system with a floor and ceiling. #
# #
@ -12,6 +14,7 @@ units cgs
dimension 3
boundary p p f
atom_style atomic
processors * 1 *
#-------------------------------------------------------------------------#
# Set up the simulation box
@ -36,7 +39,7 @@ region mybox block -48 48 -90 630 -9 ${zh}
region mybox block -48 48 -90 630 -9 87
create_box 14 mybox
Created orthogonal box = (-48 -90 -9) to (48 630 87)
1 by 4 by 1 MPI processor grid
2 by 1 by 2 MPI processor grid
#-------------------------------------------------------------------------#
# Creating the regions and filling them with atoms assigned to surge_group
@ -647,9 +650,9 @@ fix 2 all nve
#restart 100000 ParticleRestart
run 100000
generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.5255396
ghost atom cutoff = 2.5255396
@ -660,53 +663,53 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.245 | 5.007 | 7.291 Mbytes
Step Temp E_pair E_mol TotEng Press
Per MPI rank memory allocation (min/avg/max) = 4.685 | 6.044 | 7.403 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
5000 29877588 4.6948567e-06 0 3.6195804e-05 3.987621e-12
10000 27827776 7.2619763e-06 0 3.6601737e-05 4.407525e-12
15000 26336751 8.3045873e-06 0 3.6072311e-05 4.7591238e-12
20000 25052655 8.3618019e-06 0 3.477566e-05 5.0138704e-12
25000 23854604 8.149944e-06 0 3.3300657e-05 5.1772301e-12
30000 21629039 8.0369285e-06 0 3.0841153e-05 5.3056994e-12
35000 20550367 7.0527369e-06 0 2.8719681e-05 5.253199e-12
40000 18310227 6.4085866e-06 0 2.5713675e-05 5.1263402e-12
45000 16963286 5.9460113e-06 0 2.3830975e-05 5.0913287e-12
50000 15639408 5.1326227e-06 0 2.1621777e-05 4.8649712e-12
55000 14004560 4.550004e-06 0 1.9315483e-05 4.6920784e-12
60000 12777371 3.941146e-06 0 1.7412759e-05 4.4574594e-12
65000 10919170 3.3361501e-06 0 1.4848599e-05 4.1051819e-12
70000 9469421.4 2.7031575e-06 0 1.2687087e-05 3.7302586e-12
75000 7926062.4 2.054775e-06 0 1.0411489e-05 3.3099123e-12
80000 6314071.7 1.5118865e-06 0 8.169025e-06 2.8050899e-12
85000 4847441.7 1.0803078e-06 0 6.1911288e-06 2.3005982e-12
90000 3260324.1 6.858841e-07 0 4.1233536e-06 1.7789287e-12
95000 1724645.4 3.1351302e-07 0 2.1318647e-06 1.1211538e-12
100000 218390.81 4.4631827e-08 0 2.7488861e-07 3.8685559e-13
Loop time of 647.752 on 4 procs for 100000 steps with 5092 atoms
5000 29842261 4.7942025e-06 0 3.6257904e-05 3.9879238e-12
10000 28098061 7.2385794e-06 0 3.6863311e-05 4.4347259e-12
15000 26888635 8.1191579e-06 0 3.6468752e-05 4.7939026e-12
20000 24887991 8.3385518e-06 0 3.4578799e-05 4.9862342e-12
25000 23265144 8.3946029e-06 0 3.2923828e-05 5.1750035e-12
30000 21711263 7.6172235e-06 0 3.0508139e-05 5.2324506e-12
35000 20102910 7.2232838e-06 0 2.8418459e-05 5.2342282e-12
40000 18634097 6.5402802e-06 0 2.6186836e-05 5.2128024e-12
45000 17486541 5.6292406e-06 0 2.4065889e-05 5.0867315e-12
50000 15741195 4.96711e-06 0 2.1563581e-05 4.8546007e-12
55000 14195280 4.6806146e-06 0 1.9647177e-05 4.7201162e-12
60000 12378448 3.8806954e-06 0 1.693171e-05 4.3985323e-12
65000 10976639 3.3069428e-06 0 1.4879983e-05 4.1055737e-12
70000 9434340 2.6574414e-06 0 1.2604384e-05 3.703813e-12
75000 7827664.3 2.1262358e-06 0 1.0379206e-05 3.3234802e-12
80000 6487719.3 1.6234085e-06 0 8.4636294e-06 2.878629e-12
85000 4761145.2 1.1556952e-06 0 6.175531e-06 2.3647084e-12
90000 3196900 6.7497651e-07 0 4.0455759e-06 1.7461024e-12
95000 1711466.2 3.2662861e-07 0 2.1310851e-06 1.1318791e-12
100000 217597.05 4.394432e-08 0 2.7336422e-07 3.7619707e-13
Loop time of 131.294 on 4 procs for 100000 steps with 5092 atoms
100.0% CPU use with 4 MPI tasks x no OpenMP threads
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 | 0.036284 | 19.922 | 79.572 | 771.6 | 3.08
Neigh | 10.175 | 17.392 | 38.739 | 295.5 | 2.69
Comm | 0.97616 | 1.0979 | 1.2312 | 8.6 | 0.17
Output | 0.0043794 | 0.098646 | 0.13021 | 17.3 | 0.02
Modify | 1.2262 | 132.11 | 524.58 |1971.4 | 20.39
Other | | 477.1 | | | 73.66
Pair | 0.0045648 | 9.3721 | 18.946 | 306.0 | 7.14
Neigh | 2.8643 | 5.951 | 9.063 | 125.7 | 4.53
Comm | 0.3616 | 0.90559 | 1.7801 | 61.8 | 0.69
Output | 0.00058742 | 0.013642 | 0.026668 | 11.2 | 0.01
Modify | 0.17841 | 50.602 | 101.42 | 708.8 | 38.54
Other | | 64.45 | | | 49.09
Nlocal: 1273 ave 5092 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 19856 ave 79424 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nlocal: 1273 ave 2549 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 247 ave 496 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 19929 ave 39908 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 79424
Ave neighs/atom = 15.5978
Neighbor list builds = 4946
Total # of neighbors = 79716
Ave neighs/atom = 15.655145
Neighbor list builds = 4954
Dangerous builds = 0
unfix 1
@ -743,114 +746,114 @@ fix 3 all langevin 100000.0 5000.0 100.0 5678
fix 2 all nve
run 200000
generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.418 | 5.179 | 7.463 Mbytes
Step Temp E_pair E_mol TotEng Press
100000 218390.81 0 0 2.3025679e-07 2.3133759e-14
105000 103860.18 6.708614e-08 0 1.7658943e-07 6.9220989e-13
110000 97287.339 7.0116647e-08 0 1.7268996e-07 7.4104867e-13
115000 92211.102 6.7456604e-08 0 1.6467788e-07 7.2196879e-13
120000 91577.119 6.8360083e-08 0 1.6491292e-07 7.3664397e-13
125000 89670.176 6.7876707e-08 0 1.6241899e-07 7.29547e-13
130000 87135.819 6.6698539e-08 0 1.5856877e-07 7.296178e-13
135000 84795.008 6.3054439e-08 0 1.5245667e-07 7.1371044e-13
140000 81222.266 6.4732255e-08 0 1.5036763e-07 7.2429578e-13
145000 78548.301 6.3633278e-08 0 1.464494e-07 7.1795316e-13
150000 76597.034 6.3093645e-08 0 1.4385248e-07 7.1457515e-13
155000 73820.896 6.0685032e-08 0 1.3851689e-07 7.1093329e-13
160000 71360.569 6.2615029e-08 0 1.3785288e-07 7.2019292e-13
165000 67879.165 5.9691015e-08 0 1.3125831e-07 7.0403501e-13
170000 66641.482 5.9273104e-08 0 1.2953546e-07 7.0719355e-13
175000 65623.831 6.011737e-08 0 1.2930679e-07 7.1498836e-13
180000 63627.376 5.8380162e-08 0 1.2546465e-07 7.0457247e-13
185000 60865.93 5.8039489e-08 0 1.2221249e-07 7.1190327e-13
190000 57329.276 5.8432616e-08 0 1.188768e-07 7.1940596e-13
195000 54829.503 5.6354458e-08 0 1.1416305e-07 7.0364147e-13
200000 52720.064 5.4124289e-08 0 1.0970883e-07 6.935829e-13
205000 50368.95 5.4872306e-08 0 1.0797799e-07 7.0426031e-13
210000 47452.093 5.3729225e-08 0 1.0375956e-07 6.994635e-13
215000 45119.016 5.4481066e-08 0 1.0205156e-07 7.1418206e-13
220000 43023.929 5.2752651e-08 0 9.8114229e-08 6.9834508e-13
225000 40153.742 5.1097395e-08 0 9.3432837e-08 6.9738856e-13
230000 39369.117 5.0504151e-08 0 9.2012337e-08 6.894872e-13
235000 36113.296 4.9984145e-08 0 8.8059609e-08 6.9525606e-13
240000 33557.343 4.74199e-08 0 8.2800537e-08 6.782253e-13
245000 31543.784 4.6897571e-08 0 8.0155245e-08 6.7496202e-13
250000 29448.798 4.5972171e-08 0 7.702103e-08 6.6988749e-13
255000 26258.805 4.522174e-08 0 7.2907283e-08 6.7773348e-13
260000 24024.155 4.4693255e-08 0 7.002273e-08 6.7584518e-13
265000 22118.293 4.3984189e-08 0 6.730425e-08 6.7927214e-13
270000 20024.409 4.2544987e-08 0 6.3657396e-08 6.8136681e-13
275000 17107.549 4.1072236e-08 0 5.9109301e-08 6.666371e-13
280000 14749.603 4.0000425e-08 0 5.5551428e-08 6.613669e-13
285000 12500.706 4.0279102e-08 0 5.3459018e-08 6.8142024e-13
290000 10030.224 3.8370444e-08 0 4.8945647e-08 6.7352743e-13
295000 7601.7068 3.723413e-08 0 4.5248866e-08 6.6989317e-13
300000 5231.1956 3.5917594e-08 0 4.143302e-08 6.6679331e-13
Loop time of 1070.02 on 4 procs for 200000 steps with 5092 atoms
Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.966 | 6.325 | 7.684 Mbytes
Step Temp E_pair E_mol TotEng Press
100000 217597.05 0 0 2.294199e-07 2.3049678e-14
105000 105542.67 6.5899047e-08 0 1.7717623e-07 6.9064382e-13
110000 96801.947 6.6329049e-08 0 1.683906e-07 7.0960381e-13
115000 93283.767 6.4052852e-08 0 1.6240507e-07 7.0033324e-13
120000 90930.59 6.3799892e-08 0 1.5967108e-07 7.0244972e-13
125000 90114.178 6.3511381e-08 0 1.5852179e-07 7.1128852e-13
130000 83917.505 6.279089e-08 0 1.5126794e-07 6.9980391e-13
135000 84057.326 6.269189e-08 0 1.5131636e-07 7.1046329e-13
140000 80989.747 6.2166941e-08 0 1.4755716e-07 7.0822238e-13
145000 79082.787 5.999291e-08 0 1.4337256e-07 7.0169908e-13
150000 76377.704 6.0983734e-08 0 1.4151132e-07 7.0803269e-13
155000 74642.465 5.8016291e-08 0 1.3671435e-07 6.8979034e-13
160000 71320.499 5.8203836e-08 0 1.3339944e-07 6.9671842e-13
165000 69769.632 5.8523021e-08 0 1.3208349e-07 6.9774909e-13
170000 67002.509 5.6265118e-08 0 1.2690812e-07 6.8640935e-13
175000 65045.732 5.5231406e-08 0 1.2381131e-07 6.8623008e-13
180000 62633.05 5.3858988e-08 0 1.1989512e-07 6.7679278e-13
185000 60510.328 5.3138189e-08 0 1.1693627e-07 6.7838603e-13
190000 56958.939 5.3092173e-08 0 1.131459e-07 6.7336019e-13
195000 55591.155 5.1736031e-08 0 1.1034766e-07 6.6906721e-13
200000 53009.069 5.0934685e-08 0 1.0682393e-07 6.7160648e-13
205000 50806.268 5.1266492e-08 0 1.0483325e-07 6.7042981e-13
210000 47438.734 4.9024426e-08 0 9.9040681e-08 6.6234011e-13
215000 45998.084 4.7751227e-08 0 9.6248556e-08 6.5536559e-13
220000 43057.946 4.7441717e-08 0 9.2839159e-08 6.6414744e-13
225000 41339.318 4.6636471e-08 0 9.0221906e-08 6.5621184e-13
230000 37991.695 4.5885529e-08 0 8.5941452e-08 6.5311348e-13
235000 36765.626 4.4005371e-08 0 8.2768609e-08 6.4411688e-13
240000 33633.564 4.3031845e-08 0 7.8492844e-08 6.411006e-13
245000 31441.462 4.186446e-08 0 7.5014252e-08 6.3558893e-13
250000 28346.474 4.1330305e-08 0 7.1216947e-08 6.3547167e-13
255000 26485.436 4.0303887e-08 0 6.8228374e-08 6.3491378e-13
260000 24251.816 3.8404659e-08 0 6.3974165e-08 6.2184492e-13
265000 21588.99 3.8470221e-08 0 6.1232221e-08 6.3046737e-13
270000 19476.088 3.7190768e-08 0 5.7725063e-08 6.2042977e-13
275000 17402.215 3.719862e-08 0 5.5546362e-08 6.3332028e-13
280000 14911.078 3.5602533e-08 0 5.1323785e-08 6.2734446e-13
285000 12478.751 3.4819713e-08 0 4.7976481e-08 6.2920228e-13
290000 10052.548 3.3720905e-08 0 4.4319645e-08 6.2607642e-13
295000 7653.5468 3.190337e-08 0 3.9972762e-08 6.210325e-13
300000 5240.5437 3.0902841e-08 0 3.6428123e-08 6.2021355e-13
Loop time of 240.576 on 4 procs for 200000 steps with 5092 atoms
100.0% CPU use with 4 MPI tasks x no OpenMP threads
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 | 0.057981 | 36.178 | 144.53 |1040.0 | 3.38
Neigh | 0.25871 | 0.37261 | 0.69124 | 30.2 | 0.03
Comm | 0.47965 | 0.49514 | 0.51697 | 2.1 | 0.05
Output | 0.0064233 | 0.16356 | 0.21598 | 22.4 | 0.02
Modify | 0.21709 | 229.82 | 918.61 |2623.2 | 21.48
Other | | 803 | | | 75.04
Pair | 0.0094455 | 19.351 | 39.054 | 439.7 | 8.04
Neigh | 0.069968 | 0.11626 | 0.16266 | 13.6 | 0.05
Comm | 0.10053 | 0.88025 | 1.9201 | 85.4 | 0.37
Output | 0.0012827 | 0.02596 | 0.050595 | 15.3 | 0.01
Modify | 0.03084 | 98.954 | 197.96 | 994.4 | 41.13
Other | | 121.2 | | | 50.40
Nlocal: 1273 ave 5092 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 19214.5 ave 76858 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nlocal: 1273 ave 2547 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 175 ave 360 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 19108 ave 38228 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 76858
Ave neighs/atom = 15.093873
Neighbor list builds = 116
Total # of neighbors = 76432
Ave neighs/atom = 15.010212
Neighbor list builds = 114
Dangerous builds = 0
minimize 0.0 1.0e-8 1000 100000
generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.418 | 5.461 | 8.588 Mbytes
Step Temp E_pair E_mol TotEng Press
300000 5231.1956 3.5917594e-08 0 4.143302e-08 6.6679331e-13
301000 5231.1956 3.591074e-08 0 4.1426165e-08 6.6674716e-13
Loop time of 5.73822 on 4 procs for 1000 steps with 5092 atoms
Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.966 | 6.887 | 8.809 Mbytes
Step Temp E_pair E_mol TotEng Press
300000 5240.5437 3.0902841e-08 0 3.6428123e-08 6.2021355e-13
301000 5240.5437 3.0896022e-08 0 3.6421304e-08 6.2016488e-13
Loop time of 1.30229 on 4 procs for 1000 steps with 5092 atoms
100.0% CPU use with 4 MPI tasks x no OpenMP threads
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
3.59175937800124e-08 3.59107465269502e-08 3.59107396814365e-08
Force two-norm initial, final = 8.3566626e-08 8.3465615e-08
Force max component initial, final = 3.1363101e-09 3.1301201e-09
Final line search alpha, max atom move = 1 3.1301201e-09
3.09028409031651e-08 3.08960287166428e-08 3.08960219060082e-08
Force two-norm initial, final = 8.2667468e-08 8.2568929e-08
Force max component initial, final = 2.9188021e-09 2.9146337e-09
Final line search alpha, max atom move = 1 2.9146337e-09
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0003564 | 0.3119 | 1.2465 | 96.6 | 5.44
Pair | 5.6358e-05 | 0.14395 | 0.28791 | 37.9 | 11.05
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0007532 | 0.00080708 | 0.000957 | 0.0 | 0.01
Output | 4.88e-05 | 6.4775e-05 | 0.0001121 | 0.0 | 0.00
Modify | 0.0004412 | 1.0758 | 4.3017 | 179.6 | 18.75
Other | | 4.35 | | | 75.80
Comm | 0.00010928 | 0.0035209 | 0.0074675 | 5.8 | 0.27
Output | 1.9357e-05 | 2.0372e-05 | 2.2403e-05 | 0.0 | 0.00
Modify | 4.6032e-05 | 0.4419 | 0.88539 | 66.5 | 33.93
Other | | 0.7129 | | | 54.74
Nlocal: 1273 ave 5092 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 19216 ave 76864 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nlocal: 1273 ave 2547 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 175 ave 360 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 19105.5 ave 38227 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 76864
Ave neighs/atom = 15.095051
Total # of neighbors = 76422
Ave neighs/atom = 15.008248
Neighbor list builds = 0
Dangerous builds = 0
@ -884,22 +887,25 @@ pair_style lj/cut 1.2
pair_coeff * * 0.0 0.0
timestep 0.025
if "$(is_defined(dump,mydump))" then "undump mydump"
reset_timestep 0
#dump mydump all atom 10000 run.lammpstrj
#variable total_force equal 0.2
#variable node_force equal "v_total_force / 178"
#fix drag all addforce 0.0 0.0 0.0
velocity all set 0.0 -7.5.0 0.0 units box
velocity all set 0.0 -7.5 0.0 units box
# viscosity of air is 0.0001847
fix FL all lb/fluid 1 0.0002 ${density} stencil 2 dx ${dx} zwall_velocity 0 0 # dumpxdmf 1000 sflow 0
fix FL all lb/fluid 1 0.0002 0.001184 stencil 2 dx ${dx} zwall_velocity 0 0
fix FL all lb/fluid 1 0.0002 0.001184 stencil 2 dx 1 zwall_velocity 0 0
Using a lattice-Boltzmann grid of 96 by 720 by 97 total grid points. (../fix_lb_fluid.cpp:486)
Local Grid Geometry created. (../fix_lb_fluid.cpp:1018)
Using a lattice-Boltzmann grid of 96 by 720 by 97 points.
Local Grid Geometry created.
First Run initialized
variable vx equal vcm(all,x)
variable vy equal vcm(all,y)
@ -925,11 +931,11 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- fix lb/fluid command:
- fix lb/fluid command: doi:10.1016/j.cpc.2022.108318
@Article{Denniston et al.,
author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead},
title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.},
author = {C. Denniston and N. Afrasiabian and M. G. Cole-Andre, F. E. Mackay and S. T. T. Ollila and T. Whitehead},
title = {{LAMMPS} lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into {LAMMPS} Through a Lattice-{B}oltzmann Fluid}, journal = {Comput.\ Phys.\ Commun.},
year = 2022,
volume = 275,
pages = {108318}
@ -937,9 +943,9 @@ Your simulation uses code contributions which should be cited:
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.7
ghost atom cutoff = 3
@ -950,85 +956,15 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.03 | 14.01 | 16.94 Mbytes
Step v_number_all v_node_mass f_FL[2] f_5[1] f_5[2] f_5[3]
Per MPI rank memory allocation (min/avg/max) = 14.67 | 16.66 | 18.64 Mbytes
Step v_number_all v_node_mass f_FL[2] f_5[1] f_5[2] f_5[3]
0 5092 98.193244 265447.33 0 0 0
100 5092 98.193244 265447.33 -0.62398934 11.636864 -1.4385266
200 5092 98.193244 265447.33 -0.0067390379 12.774129 0.77152356
300 5092 98.193244 265447.33 -0.016866727 11.816838 0.164604
400 5092 98.193244 265447.33 -0.099751559 14.292633 3.5403419
500 5092 98.193244 265447.33 0.020826826 12.371064 3.4680188
600 5092 98.193244 265447.33 -0.12187023 10.702747 0.7831029
700 5092 98.193244 265447.33 -0.075493864 10.829418 0.98211649
800 5092 98.193244 265447.33 -0.11468917 12.399304 1.7926202
900 5092 98.193244 265447.33 -0.068927619 11.055182 2.4723876
1000 5092 98.193244 265447.33 -0.069248548 10.39473 1.5087726
1100 5092 98.193244 265447.33 0.065523336 9.4891653 1.3947719
1200 5092 98.193244 265447.33 -0.044004235 11.847192 2.5397604
1300 5092 98.193244 265447.33 0.040137088 10.997654 2.8832378
1400 5092 98.193244 265447.33 0.067812628 10.154351 3.4014094
1500 5092 98.193244 265447.33 0.026101525 10.034855 2.5467227
1600 5092 98.193244 265447.33 0.023101669 11.834913 2.9961902
1700 5092 98.193244 265447.33 -0.016678555 11.057297 1.1303356
1800 5092 98.193244 265447.33 0.038804941 9.2005261 3.2383612
1900 5092 98.193244 265447.33 0.045475707 8.592855 2.7327399
2000 5092 98.193244 265447.33 0.0029052791 11.37239 1.650534
2100 5092 98.193244 265447.33 0.0021721335 10.534175 1.4627128
2200 5092 98.193244 265447.33 0.033545767 9.6499738 1.7555886
2300 5092 98.193244 265447.33 0.037477935 10.604272 2.6811451
2400 5092 98.193244 265447.33 0.013734867 9.5032009 3.4535601
2500 5092 98.193244 265447.33 -0.074779755 10.655833 2.4798429
2600 5092 98.193244 265447.33 -0.03912509 9.9731913 1.3805939
2700 5092 98.193244 265447.33 0.084748343 9.6155874 1.9680204
2800 5092 98.193244 265447.33 0.004716293 11.060178 2.3097572
2900 5092 98.193244 265447.33 -0.01716838 10.851167 1.2315357
3000 5092 98.193244 265447.33 0.0089978545 10.101686 1.6655875
3100 5092 98.193244 265447.33 0.10214007 9.8489205 1.3991661
3200 5092 98.193244 265447.33 0.030416619 10.303674 2.8620249
3300 5092 98.193244 265447.33 -0.080891033 10.665193 1.6805084
3400 5092 98.193244 265447.33 0.011781712 10.916621 0.79341262
3500 5092 98.193244 265447.33 0.050815855 9.5573732 0.40493186
3600 5092 98.193244 265447.33 -0.017225395 10.438887 2.303509
3700 5092 98.193244 265447.33 0.0042521202 9.8119963 3.1057822
3800 5092 98.193244 265447.33 0.037295562 9.3673981 2.2084367
3900 5092 98.193244 265447.33 0.053448378 8.9799381 1.9075618
4000 5092 98.193244 265447.33 0.039518888 10.999985 2.2441035
4100 5092 98.193244 265447.33 -0.022548252 10.07084 1.7986935
4200 5092 98.193244 265447.33 0.093070808 8.8837865 1.8491384
4300 5092 98.193244 265447.33 0.16605392 10.080625 2.3851261
4400 5092 98.193244 265447.33 0.071707012 11.041363 1.3512251
4500 5092 98.193244 265447.33 -0.044985642 10.590977 0.89464128
4600 5092 98.193244 265447.33 0.010801743 9.745945 1.3254718
4700 5092 98.193244 265447.33 0.11301693 9.8629299 1.2450238
4800 5092 98.193244 265447.33 0.29083508 10.35163 1.6481913
4900 5092 98.193244 265447.33 0.274316 9.7650593 1.6979411
5000 5092 98.193244 265447.33 -0.041118665 9.9508487 1.7688687
Loop time of 5880.47 on 4 procs for 5000 steps with 5092 atoms
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.8823 | 1.2112 | 1.6656 | 29.1 | 0.02
Neigh | 22.261 | 23.161 | 24.045 | 15.0 | 0.39
Comm | 1.1838 | 1.3636 | 1.6084 | 14.2 | 0.02
Output | 0.99304 | 0.99848 | 1.0061 | 0.5 | 0.02
Modify | 5850 | 5851.7 | 5853.1 | 1.6 | 99.51
Other | | 2.046 | | | 0.03
Nlocal: 1273 ave 5092 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 8835 ave 35340 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 35340
Ave neighs/atom = 6.9402985
Neighbor list builds = 2500
Dangerous builds = 0
#-------------------------------------------------------------------------#
Total wall time: 2:06:45
100 5092 98.193244 265447.33 0.42848502 10.910894 -2.3324154
200 5092 98.193244 265447.33 -0.02627078 13.323497 0.5134388
300 5092 98.193244 265447.33 0.33955198 12.017917 0.07308431
400 5092 98.193244 265447.33 0.28511704 14.563626 3.4626969
500 5092 98.193244 265447.33 -0.080267505 11.795121 3.266271
600 5092 98.193244 265447.33 0.11024837 10.763593 0.68027763
700 5092 98.193244 265447.33 0.22058041 10.773118 1.1020572
800 5092 98.193244 265447.33 0.26569373 12.841207 1.7015156
900 5092