192 lines
12 KiB
Plaintext
192 lines
12 KiB
Plaintext
LAMMPS (18 Sep 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# ***
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# Example input for including electronic stopping effects using fix elec/drag
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# Perfect Cu lattice with a single incident Nb atom - multiple species simulation
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# ***
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units metal
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boundary p p p
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lattice fcc 3.597
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Lattice spacing in x,y,z = 3.5970000 3.5970000 3.5970000
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region box block -15 15 -15 15 -15 15
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create_box 2 box
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Created orthogonal box = (-53.955000 -53.955000 -53.955000) to (53.955000 53.955000 53.955000)
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2 by 2 by 4 MPI processor grid
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create_atoms 1 box
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Created 108000 atoms
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create_atoms CPU = 0.002 seconds
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pair_style eam/alloy
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pair_coeff * * CuNb_ZL4.eam.alloy Cu Nb
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mass 1 63.546
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mass 2 92.90638
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velocity all create 300 42534 mom yes rot yes
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set atom 1 type 2
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Setting atom values ...
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1 settings made for type
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group pka id 1
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1 atoms in group pka
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velocity pka set 1120 1620 400
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fix 1 all nve
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fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
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fix 3 all elec/drag 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
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thermo 20
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thermo_style custom step dt time temp pe ke f_3
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thermo_modify lost warn flush yes
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dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz
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dump_modify 0 first yes
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run 2000
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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 = 7.506786
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ghost atom cutoff = 7.506786
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binsize = 3.753393, bins = 29 29 29
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eam/alloy, 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) = 10.07 | 10.20 | 10.47 Mbytes
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Step Dt Time Temp PotEng KinEng f_3
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0 2.4879625e-05 0 18322 -382316.35 255774.5 0
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20 2.6647604e-06 0.00022494231 18308.42 -382179.62 255584.93 52.356667
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40 1.1679999e-06 0.00025990893 18297.517 -382035.55 255432.72 60.488565
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60 7.7212205e-07 0.00027888914 18288.602 -381915.51 255308.27 64.900024
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80 5.9617028e-07 0.0002924637 18281.252 -381816.05 255205.66 68.05358
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100 5.0061743e-07 0.00030339238 18275.297 -381735.46 255122.53 70.591475
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120 4.4398667e-07 0.00031281961 18270.646 -381672.72 255057.61 72.780023
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140 4.0989229e-07 0.00032134586 18267.246 -381627.23 255010.13 74.758942
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160 3.9088566e-07 0.00032934172 18265.061 -381598.59 254979.64 76.614452
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180 3.8354475e-07 0.00033707186 18264.073 -381586.58 254965.84 78.408129
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200 3.8666558e-07 0.00034475509 18264.267 -381591.08 254968.56 80.190876
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220 4.007769e-07 0.00035260282 18265.643 -381612.1 254987.76 82.011874
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240 4.2835811e-07 0.00036085456 18268.204 -381649.77 255023.51 83.926836
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260 4.7508573e-07 0.00036982649 18271.964 -381704.34 255076 86.009307
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280 5.5330823e-07 0.00038000239 18276.946 -381776.25 255145.55 88.371814
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300 6.9321904e-07 0.0003922506 18283.186 -381866.22 255232.67 91.216358
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320 9.9050009e-07 0.00040850901 18290.744 -381975.51 255338.18 94.993734
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340 2.0231145e-06 0.00043538567 18299.707 -382106.87 255463.3 101.24112
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360 4.4734023e-06 0.00055311495 18304.008 -382193.31 255523.34 128.62138
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380 8.7874706e-06 0.00064748812 18302.306 -382191.51 255499.58 150.56708
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400 1.7106596e-06 0.00081274722 18292.538 -382095.51 255363.22 188.99556
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420 8.1490654e-07 0.00083625178 18280.012 -381926.12 255188.35 194.45667
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440 5.3697762e-07 0.00084952246 18268.337 -381766.23 255025.38 197.53782
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460 4.0152518e-07 0.00085884162 18257.329 -381614.72 254871.7 199.70011
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480 3.2168885e-07 0.00086605243 18246.914 -381471 254726.31 201.37217
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500 2.6930333e-07 0.00087195548 18237.05 -381334.66 254588.6 202.7402
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520 2.3246067e-07 0.00087697172 18227.709 -381205.43 254458.21 203.90207
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540 2.0526276e-07 0.00088134976 18218.874 -381083.1 254334.87 204.91559
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560 1.8445601e-07 0.00088524862 18210.529 -380967.5 254218.37 205.81773
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580 1.6810201e-07 0.00088877616 18202.662 -380858.5 254108.55 206.63358
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600 1.5497555e-07 0.0008920089 18195.265 -380755.99 254005.29 207.38093
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620 1.4426609e-07 0.00089500317 18188.331 -380659.88 253908.49 208.07286
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640 1.3541502e-07 0.00089780169 18181.853 -380570.09 253818.06 208.71932
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660 1.280267e-07 0.00090043764 18175.826 -380486.56 253733.91 209.328
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680 1.2181366e-07 0.00090293739 18170.244 -380409.22 253656 209.90504
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700 1.165613e-07 0.00090532232 18165.106 -380338.04 253584.27 210.45541
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720 1.1210827e-07 0.00090761002 18160.406 -380272.96 253518.66 210.9832
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740 1.0833074e-07 0.00090981526 18156.143 -380213.96 253459.15 211.49183
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760 1.0513259e-07 0.0009119506 18152.314 -380161 253405.7 211.98422
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780 1.024387e-07 0.00091402688 18148.917 -380114.05 253358.28 212.4629
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800 1.0019011e-07 0.00091605359 18145.95 -380073.1 253316.86 212.93007
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820 9.8340559e-08 0.00091803919 18143.412 -380038.13 253281.42 213.38769
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840 9.6853951e-08 0.0009199913 18141.301 -380009.11 253251.96 213.83753
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860 9.5702524e-08 0.0009219169 18139.617 -379986.04 253228.45 214.28121
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880 9.4865542e-08 0.00092382249 18138.358 -379968.91 253210.87 214.72025
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900 9.4328102e-08 0.00092571421 18137.525 -379957.71 253199.24 215.15607
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920 9.4080772e-08 0.00092759795 18137.116 -379952.43 253193.53 215.59003
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940 9.411979e-08 0.00092947946 18137.131 -379953.08 253193.74 216.02348
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960 9.4445831e-08 0.00093136447 18137.571 -379959.65 253199.88 216.45774
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980 9.5064438e-08 0.00093325877 18138.435 -379972.15 253211.94 216.89415
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1000 9.5986287e-08 0.0009351683 18139.723 -379990.58 253229.93 217.33411
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1020 9.7227647e-08 0.00093709927 18141.437 -380014.95 253253.85 217.77904
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1040 9.8811125e-08 0.00093905828 18143.576 -380045.26 253283.72 218.23048
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1060 1.0076676e-07 0.00094105243 18146.142 -380081.54 253319.54 218.69009
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1080 1.0313314e-07 0.00094308952 18149.136 -380123.8 253361.32 219.15967
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1100 1.0595985e-07 0.00094517823 18152.558 -380172.05 253409.09 219.64123
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1120 1.0930985e-07 0.00094732832 18156.41 -380226.32 253462.87 220.13705
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1140 1.132636e-07 0.000949551 18160.694 -380286.64 253522.68 220.64974
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1160 1.1792417e-07 0.00095185927 18165.412 -380353.04 253588.54 221.1823
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1180 1.2342496e-07 0.00095426848 18170.567 -380425.55 253660.5 221.73831
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1200 1.2994083e-07 0.00095679702 18176.161 -380504.23 253738.59 222.32204
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1220 1.3770383e-07 0.00095946728 18182.197 -380589.11 253822.86 222.93869
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1240 1.4702749e-07 0.00096230702 18188.679 -380680.26 253913.35 223.59472
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1260 1.5834556e-07 0.00096535133 18195.613 -380777.75 254010.14 224.29828
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1280 1.7227762e-07 0.00096864561 18203.002 -380881.67 254113.29 225.05993
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1300 1.897315e-07 0.00097225015 18210.853 -380992.1 254222.89 225.89367
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1320 2.1209523e-07 0.00097624755 18219.173 -381109.18 254339.04 226.81871
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1340 2.4160263e-07 0.00098075538 18227.971 -381233.03 254461.86 227.86238
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1360 2.8207358e-07 0.00098594918 18237.256 -381363.86 254591.48 229.0655
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1380 3.4063727e-07 0.00099210804 18247.042 -381501.9 254728.09 230.49294
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1400 4.322825e-07 0.00099971618 18257.343 -381647.47 254871.9 232.25731
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1420 5.9482769e-07 0.0010097306 18268.179 -381801.05 255023.16 234.58112
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1440 9.6055241e-07 0.0010245153 18279.561 -381963.38 255182.06 238.01409
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1460 2.6487585e-06 0.0010540252 18291.412 -382135.65 255347.49 244.87092
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1480 1.6540131e-06 0.0011473577 18286.353 -382087.11 255276.87 266.56651
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1500 7.7231163e-07 0.0011698578 18273.103 -381907.39 255091.9 271.79306
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1520 5.0196808e-07 0.0011823587 18260.401 -381732.97 254914.58 274.69466
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1540 3.7028814e-07 0.0011910172 18248.126 -381563.62 254743.22 276.70297
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1560 2.9266906e-07 0.0011976261 18236.229 -381399.08 254577.14 278.23481
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1580 2.4170771e-07 0.0012029632 18224.682 -381239.13 254415.96 279.47106
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1600 2.0581226e-07 0.0012074372 18213.468 -381083.61 254259.4 280.50668
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1620 1.7924561e-07 0.0012112887 18202.573 -380932.4 254107.31 281.39766
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1640 1.5884307e-07 0.0012146714 18191.986 -380785.4 253959.52 282.1797
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1660 1.4272115e-07 0.0012176891 18181.701 -380642.51 253815.94 282.87696
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1680 1.2968815e-07 0.0012204153 18171.711 -380503.67 253676.47 283.5065
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1700 1.1895537e-07 0.0012229038 18162.009 -380368.82 253541.04 284.08082
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1720 1.0998022e-07 0.0012251951 18152.594 -380237.91 253409.6 284.60934
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1740 1.0237742e-07 0.0012273205 18143.459 -380110.88 253282.08 285.09933
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1760 9.5866108e-08 0.0012293045 18134.603 -379987.7 253158.44 285.55651
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1780 9.0236829e-08 0.0012311671 18126.022 -379868.34 253038.65 285.98547
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1800 8.5330251e-08 0.0012329241 18117.714 -379752.77 252922.68 286.38994
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1820 8.1023028e-08 0.0012345889 18109.677 -379640.95 252810.48 286.77299
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1840 7.7218826e-08 0.0012361724 18101.908 -379532.87 252702.03 287.13719
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1860 7.384063e-08 0.0012376841 18094.407 -379428.5 252597.32 287.48469
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1880 7.0826602e-08 0.0012391317 18087.172 -379327.83 252496.32 287.81735
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1900 6.8126364e-08 0.0012405221 18080.201 -379230.84 252399 288.13672
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1920 6.5698544e-08 0.0012418611 18073.494 -379137.51 252305.37 288.44417
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1940 6.3508807e-08 0.0012431539 18067.049 -379047.83 252215.39 288.7409
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1960 6.1528608e-08 0.0012444049 18060.865 -378961.79 252129.06 289.02794
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1980 5.9733936e-08 0.0012456182 18054.941 -378879.37 252046.37 289.3062
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2000 5.8104457e-08 0.0012467971 18049.277 -378800.57 251967.3 289.57652
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Loop time of 32.2671 on 16 procs for 2000 steps with 108000 atoms
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Performance: 0.000 ns/day, 77129.149 hours/ns, 61.983 timesteps/s
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98.2% CPU use with 16 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 | 27.828 | 28.038 | 28.257 | 2.5 | 86.89
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Neigh | 0.11693 | 0.119 | 0.1208 | 0.4 | 0.37
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Comm | 1.1116 | 1.3315 | 1.5544 | 11.5 | 4.13
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Output | 1.1689 | 1.1693 | 1.1739 | 0.1 | 3.62
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Modify | 1.3304 | 1.3421 | 1.3515 | 0.6 | 4.16
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Other | | 0.2677 | | | 0.83
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Nlocal: 6750.00 ave 6782 max 6721 min
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Histogram: 2 2 0 3 2 2 1 1 1 2
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Nghost: 11502.0 ave 11531 max 11470 min
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Histogram: 2 1 1 1 2 2 3 0 2 2
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Neighs: 472501.0 ave 475010 max 470641 min
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Histogram: 2 1 3 2 2 2 1 1 1 1
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Total # of neighbors = 7560018
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Ave neighs/atom = 70.000167
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Neighbor list builds = 8
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Dangerous builds = 1
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Total wall time: 0:00:32
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