181 lines
10 KiB
Groff
181 lines
10 KiB
Groff
LAMMPS (23 Jun 2017)
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using 1 OpenMP thread(s) per MPI task
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units lj
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atom_style ellipsoid
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boundary p p p
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read_data Data_region
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orthogonal box = (0 0 0) to (60 60 60)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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3 atoms
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3 ellipsoids
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reading velocities ...
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3 velocities
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#------------------------------------#
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region the_wall block 20. 40. 20. 40. 20. 40. side out
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#------------------------------------#
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pair_style resquared 1
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pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
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#------------------------------------#
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timestep 0.0005
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#------------------------------------#
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fix EES_block all wall/region/ees the_wall 10. 1. 20
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#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#
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thermo_style custom step temp press etotal f_EES_block[1] f_EES_block[3]
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fix NVE all nve/asphere
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#------------------------------------#
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compute qw all property/atom quatw
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compute qi all property/atom quati
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compute qj all property/atom quatj
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compute qk all property/atom quatk
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#------------------------------------#
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thermo 500
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#dump 1 all custom 1000 dump_region id type x y z c_qw c_qi c_qj c_qk
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run 50000
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Neighbor list info ...
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update every 1 steps, delay 10 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 = 93 93 93
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair resquared, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.722 | 5.754 Mbytes
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Step Temp Press TotEng f_EES_block[1] f_EES_block[3]
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0 161.26842 0.0014932261 161.26842 -0.00042715909 -0.00015747012
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500 161.26864 0.0014932281 161.26864 -0.00055836679 -0.00017557792
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1000 161.26891 0.0014932306 161.26891 -0.00075239934 -0.00019646897
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1500 161.26926 0.0014932339 161.26926 -0.0010543331 -0.0002206925
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2000 161.26975 0.0014932385 161.26975 -0.0015566164 -0.00024893301
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2500 161.27047 0.0014932451 161.27047 -0.0024700842 -0.00028205104
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3000 161.27163 0.0014932558 161.27163 -0.0043191186 -0.00032113859
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3500 161.27364 0.0014932745 161.27364 -0.0073109231 -0.00036759584
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4000 161.26391 0.0014931843 161.26391 0.2453813 -0.00042323837
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4500 77.783029 0.00072021324 77.783029 4908.2333 -0.00049044991
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5000 160.23852 0.00148369 160.23852 0.13220034 -0.00057240356
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5500 160.2431 0.0014837324 160.2431 -0.0072005112 -0.00067338844
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6000 160.24148 0.0014837174 160.24148 -0.0040896209 -0.0007993028
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6500 160.24071 0.0014837103 160.24071 -0.0023574992 -0.00095841662
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7000 160.24038 0.0014837072 160.24038 -0.001495267 -0.001162584
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7500 160.24031 0.0014837066 160.24031 -0.0010172907 -0.0014292316
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8000 160.24043 0.0014837077 160.24043 -0.00072823316 -0.0017847384
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8500 160.24073 0.0014837105 160.24073 -0.00054165121 -0.0022704187
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9000 160.24121 0.0014837149 160.24121 -0.00041506183 -0.0029536182
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9500 160.24192 0.0014837215 160.24192 -0.00032574317 -0.0039493769
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10000 160.24293 0.0014837308 160.24293 -0.00026069929 -0.0054649542
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10500 160.2444 0.0014837444 160.2444 -0.00021208476 -0.0078936604
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11000 160.2466 0.0014837648 160.2466 -0.00017494913 -0.011981095
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11500 160.25001 0.0014837964 160.25001 -0.00014605132 -0.018414768
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12000 160.25411 0.0014838343 160.25411 -0.00012320207 -0.0069059119
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12500 160.18929 0.0014832342 160.18929 -0.00010488251 1.4672359
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13000 127.86814 0.0011839642 127.86814 -9.0014128e-05 1420.4476
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13500 154.09961 0.0014268483 154.09961 -7.7815401e-05 5.4703004
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14000 154.31359 0.0014288295 154.31359 -6.7709777e-05 0.025351973
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14500 154.3112 0.0014288074 154.3112 -5.9265083e-05 -0.020243217
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15000 154.30773 0.0014287753 154.30773 -5.2152714e-05 -0.013791198
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15500 154.30551 0.0014287547 154.30551 -4.6119584e-05 -0.0090829354
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16000 154.30409 0.0014287415 154.30409 -4.0968492e-05 -0.0062748728
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16500 154.30315 0.0014287329 154.30315 -3.6544144e-05 -0.004532774
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17000 154.30254 0.0014287272 154.30254 -3.2723062e-05 -0.003394041
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17500 154.30216 0.0014287237 154.30216 -2.9406189e-05 -0.0026153428
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18000 154.30195 0.0014287218 154.30195 -2.6513408e-05 -0.0020627306
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18500 154.30188 0.0014287211 154.30188 -2.397943e-05 -0.0016584214
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19000 154.30194 0.0014287216 154.30194 -2.1750674e-05 -0.0013550174
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19500 154.3021 0.0014287232 154.3021 -1.9782885e-05 -0.0011224153
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20000 154.30239 0.0014287258 154.30239 -1.8039282e-05 -0.00094080826
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20500 154.30279 0.0014287295 154.30279 -1.6489128e-05 -0.00079676335
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21000 154.30332 0.0014287345 154.30332 -1.5106598e-05 -0.00068092925
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21500 154.30401 0.0014287409 154.30401 -1.3869884e-05 -0.000586646
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22000 154.30489 0.001428749 154.30489 -1.2760487e-05 -0.00050907464
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22500 154.30601 0.0014287593 154.30601 -1.1762643e-05 -0.00044463657
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23000 154.30743 0.0014287725 154.30743 -1.0862863e-05 -0.00039064328
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23500 154.30924 0.0014287893 154.30924 -1.004956e-05 -0.00034504622
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24000 154.31159 0.001428811 154.31159 -9.3127419e-06 -0.0003062645
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24500 154.31464 0.0014288393 154.31464 8.7817413e-06 -0.00027306395
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25000 154.31848 0.0014288748 154.31848 9.4348998e-06 -0.00024447093
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25500 154.32222 0.0014289094 154.32222 1.0150613e-05 -0.00021970994
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26000 154.31667 0.0014288581 154.31667 1.0936298e-05 -0.0001981578
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26500 154.19679 0.0014277481 154.19679 1.1800434e-05 -0.00017930967
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27000 151.70582 0.0014046835 151.70582 1.2752738e-05 -0.00016275349
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27500 144.06864 0.0013339689 144.06864 1.3804382e-05 -0.00014815061
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28000 153.30039 0.0014194481 153.30039 1.4968247e-05 -0.00013522085
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28500 153.70626 0.0014232061 153.70626 1.6259237e-05 -0.00012373107
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29000 153.73143 0.0014234392 153.73143 1.7694652e-05 -0.00011348611
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29500 153.72942 0.0014234205 153.72942 1.9294649e-05 -0.0001043218
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30000 153.72536 0.001423383 153.72536 2.1082798e-05 -9.6099303e-05
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30500 153.72189 0.0014233508 153.72189 2.3086777e-05 -8.8700684e-05
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31000 153.71915 0.0014233255 153.71915 2.533922e-05 -8.2025314e-05
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31500 153.71701 0.0014233056 153.71701 2.7878775e-05 -7.5986974e-05
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32000 153.7153 0.0014232898 153.7153 3.0751438e-05 -7.05115e-05
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32500 153.71392 0.0014232771 153.71392 3.4012214e-05 -6.5534861e-05
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33000 153.7128 0.0014232667 153.7128 3.7727241e-05 -6.1001578e-05
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33500 153.71187 0.001423258 153.71187 4.1976497e-05 -5.686342e-05
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34000 153.71109 0.0014232508 153.71109 4.6857282e-05 -5.3078322e-05
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34500 153.71043 0.0014232447 153.71043 5.2488748e-05 -4.9609488e-05
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35000 153.70987 0.0014232395 153.70987 5.9017833e-05 -4.6424634e-05
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35500 153.70939 0.0014232351 153.70939 6.6627108e-05 -4.3495356e-05
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36000 153.70898 0.0014232313 153.70898 7.5545279e-05 -4.0796599e-05
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36500 153.70863 0.001423228 153.70863 8.6061387e-05 -3.8306204e-05
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37000 153.70832 0.0014232252 153.70832 9.8544264e-05 -3.6004526e-05
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37500 153.70806 0.0014232227 153.70806 0.00011346953 -3.3874109e-05
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38000 153.70783 0.0014232207 153.70783 0.00013145761 -3.1899404e-05
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38500 153.70764 0.0014232189 153.70764 0.00015332826 -3.0066532e-05
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39000 153.70748 0.0014232174 153.70748 0.00018017988 -2.836308e-05
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39500 153.70736 0.0014232163 153.70736 0.00021350768 -2.6777922e-05
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40000 153.70726 0.0014232154 153.70726 0.00025538329 -2.5301066e-05
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40500 153.70719 0.0014232147 153.70719 0.00030873482 -2.3923522e-05
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41000 153.70716 0.0014232145 153.70716 0.00037779644 -2.2637186e-05
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41500 153.70717 0.0014232145 153.70717 0.00046885357 -2.1434741e-05
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42000 153.70722 0.001423215 153.70722 0.00059152584 -2.0309568e-05
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42500 153.70733 0.001423216 153.70733 0.00076107465 -1.9255668e-05
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43000 153.70751 0.0014232177 153.70751 0.0010027741 -1.82676e-05
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43500 153.7078 0.0014232203 153.7078 0.0013607156 -1.7340414e-05
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44000 153.70823 0.0014232244 153.70823 0.0019168919 -1.6469607e-05
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44500 153.70891 0.0014232306 153.70891 0.0028362183 -1.5651071e-05
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45000 153.70999 0.0014232407 153.70999 0.0044814624 -1.4881056e-05
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45500 153.71183 0.0014232577 153.71183 0.0076783372 -1.4156133e-05
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46000 153.71504 0.0014232874 153.71504 0.012021529 -1.347316e-05
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46500 153.70337 0.0014231794 153.70337 -0.27386631 -1.2829258e-05
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47000 109.96863 0.0010182281 109.96863 -1552.3264 -1.2221783e-05
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47500 56.442204 0.000522613 56.442204 -0.62595366 -1.1648303e-05
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48000 56.439532 0.00052258826 56.439532 0.015282177 -1.1106581e-05
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48500 56.439907 0.00052259173 56.439907 0.01178542 -1.0594552e-05
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49000 56.44015 0.00052259399 56.44015 0.0080268131 -1.0110314e-05
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49500 56.440316 0.00052259552 56.440316 0.0061338692 -9.6521057e-06
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50000 56.440444 0.0005225967 56.440444 0.005195231 -9.2183009e-06
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Loop time of 0.483531 on 4 procs for 50000 steps with 3 atoms
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Performance: 4467138.628 tau/day, 103405.987 timesteps/s
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97.4% CPU use with 4 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 | 0.0032809 | 0.010859 | 0.013737 | 4.2 | 2.25
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Neigh | 0.037744 | 0.039156 | 0.042488 | 1.0 | 8.10
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Comm | 0.19775 | 0.2088 | 0.21768 | 1.8 | 43.18
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Output | 0.0028036 | 0.0030343 | 0.0035536 | 0.6 | 0.63
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Modify | 0.011325 | 0.032141 | 0.039636 | 6.7 | 6.65
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Other | | 0.1895 | | | 39.20
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Nlocal: 0.75 ave 1 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Nghost: 1.75 ave 3 max 1 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 210
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Dangerous builds = 0
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Total wall time: 0:00:00
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