forked from lijiext/lammps
352 lines
15 KiB
Plaintext
352 lines
15 KiB
Plaintext
LAMMPS (30 Aug 2013)
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units real
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atom_style atomic
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lattice fcc 5.405 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 5.405 5.405 5.405
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region feRegion block -10 10 -1 1 -1 1
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boundary f p p
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create_box 1 feRegion
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Created orthogonal box = (-54.05 -5.405 -5.405) to (54.05 5.405 5.405)
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4 by 1 by 1 MPI processor grid
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mass 1 39.95 # need to keep this
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atom_modify sort 0 1
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region dummyRegion block -100 -99 -1 1 -1 1
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group dummy region dummyRegion
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0 atoms in group dummy
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# ID group atc PhysicsType ParameterFile
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fix AtC dummy atc thermal Ar_thermal.mat
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ATC: constructing thermal coupling with parameter file Ar_thermal.mat
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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ATC: 3 materials defined from Ar_thermal.mat
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timestep 5.0
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 10 1 1 feRegion f p p
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ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements
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# fix end temperatures and an internal source
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fix_modify AtC initial temperature all 20.0
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fix_modify AtC source temperature all 0.0000000000632
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fix_modify AtC mesh create_nodeset lbc -10.1 -9.9 -INF INF -INF INF
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ATC: created nodeset lbc with 1 nodes
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fix_modify AtC mesh create_nodeset rbc 9.9 10.1 -INF INF -INF INF
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ATC: created nodeset rbc with 1 nodes
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fix_modify AtC fix temperature lbc 20.
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fix_modify AtC fix temperature rbc 20.
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fix_modify AtC mesh create_elementset middle -4.1 4.1 -INF INF -INF INF
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ATC: created elementset middle with 4 elements
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fix_modify AtC material middle Ar2
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thermo_style custom step cpu f_AtC[1] f_AtC[2]
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fix_modify AtC output no_atomsFE 1000 text binary
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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thermo 100
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run 10000
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Setting up run ...
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ATC: WARNING: material: [vacuum] cannot find heat_flux
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ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
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Memory usage per processor = 0.432198 Mbytes
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Step CPU AtC[1] AtC[2]
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0 0 38.154369 20
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100 0.071574926 38.998362 20.402191
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200 0.14132404 39.827109 20.797116
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300 0.211375 40.638112 21.183586
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400 0.28134513 41.432837 21.562299
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500 0.35163903 42.212497 21.933833
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600 0.42165208 42.978107 22.298671
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700 0.48984408 43.730523 22.657222
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800 0.55781007 44.470481 23.009836
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900 0.62593699 45.198615 23.356816
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1000 0.69479895 45.915477 23.698425
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1100 0.76323414 46.621553 24.034893
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1200 0.83138013 47.317274 24.366427
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1300 0.89951611 48.003024 24.69321
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1400 0.96746898 48.679146 25.015404
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1500 1.0355949 49.345952 25.333159
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1600 1.103858 50.003724 25.64661
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1700 1.172024 50.652719 25.955877
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1800 1.240334 51.293174 26.261075
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1900 1.3083351 51.925305 26.562306
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2000 1.377243 52.549313 26.859667
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2100 1.4457769 53.165384 27.153245
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2200 1.513485 53.773691 27.443124
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2300 1.5810471 54.374397 27.72938
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2400 1.6489391 54.967653 28.012086
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2500 1.7166669 55.553601 28.29131
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2600 1.7844281 56.132378 28.567116
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2700 1.8525031 56.70411 28.839565
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2800 1.920527 57.268918 29.108715
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2900 1.9884491 57.826919 29.37462
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3000 2.056906 58.37822 29.637334
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3100 2.1255391 58.922929 29.896906
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3200 2.1936271 59.461146 30.153384
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3300 2.261806 59.992968 30.406815
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3400 2.330205 60.518488 30.657243
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3500 2.3982592 61.037798 30.90471
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3600 2.4663761 61.550983 31.14926
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3700 2.534487 62.058128 31.390932
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3800 2.6026261 62.559317 31.629765
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3900 2.6708071 63.054627 31.865797
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4000 2.7395911 63.544138 32.099064
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4100 2.808085 64.027924 32.329605
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4200 2.876581 64.50606 32.557452
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4300 2.94473 64.978617 32.782641
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4400 3.0129712 65.445666 33.005206
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4500 3.0810931 65.907277 33.225178
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4600 3.149297 66.363516 33.442591
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4700 3.217499 66.814451 33.657477
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4800 3.2857621 67.260145 33.869865
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4900 3.354039 67.700665 34.079787
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5000 3.4232521 68.136071 34.287272
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5100 3.4918191 68.566425 34.492351
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5200 3.5601261 68.99179 34.695051
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5300 3.6282811 69.412224 34.895401
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5400 3.696404 69.827786 35.09343
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5500 3.7645571 70.238534 35.289165
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5600 3.832932 70.644525 35.482634
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5700 3.901087 71.045816 35.673862
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5800 3.9690711 71.442462 35.862877
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5900 4.037169 71.834517 36.049704
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6000 4.1062601 72.222037 36.23437
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6100 4.1745801 72.605073 36.4169
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6200 4.242645 72.983679 36.597318
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6300 4.3105299 73.357906 36.77565
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6400 4.3783519 73.727806 36.951919
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6500 4.4461842 74.093429 37.12615
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6600 4.5140231 74.454825 37.298367
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6700 4.5818961 74.812042 37.468594
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6800 4.649792 75.165131 37.636852
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6900 4.7177529 75.514139 37.803166
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7000 4.7863381 75.859112 37.967557
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7100 4.8755491 76.200099 38.130048
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7200 5.089819 76.537145 38.290662
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7300 5.2264071 76.870297 38.44942
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7400 5.3846331 77.199598 38.606343
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7500 5.482861 77.525095 38.761453
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7600 5.5512559 77.84683 38.91477
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7700 5.6197481 78.164848 39.066317
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7800 5.6880691 78.479192 39.216112
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7900 5.7560241 78.789904 39.364176
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8000 5.8247449 79.097027 39.51053
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8100 5.893259 79.400601 39.655193
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8200 5.9616351 79.700668 39.798185
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8300 6.029727 79.997268 39.939525
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8400 6.098017 80.290442 40.079232
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8500 6.166209 80.580229 40.217325
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8600 6.234247 80.866668 40.353823
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8700 6.302552 81.149798 40.488744
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8800 6.37078 81.429658 40.622106
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8900 6.4394131 81.706285 40.753928
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9000 6.5086281 81.979716 40.884227
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9100 6.577282 82.249989 41.013021
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9200 6.6454921 82.517139 41.140327
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9300 6.7137671 82.781204 41.266162
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9400 6.782079 83.042218 41.390544
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9500 6.8503711 83.300217 41.51349
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9600 6.9185381 83.555236 41.635014
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9700 6.9867961 83.807309 41.755136
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9800 7.055136 84.056471 41.873869
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9900 7.123524 84.302754 41.991231
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10000 7.1924059 84.546192 42.107238
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Loop time of 7.19275 on 4 procs for 10000 steps with 0 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00611299 (0.0849883)
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Outpt time (%) = 0.03843 (0.534289)
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Other time (%) = 7.1482 (99.3807)
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Nlocal: 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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Nghost: 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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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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FullNghs: 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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Neighbor list builds = 0
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Dangerous builds = 0
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fix_modify AtC remove_source temperature all
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fix_modify AtC unfix temperature rbc
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fix_modify AtC fix temperature all 20.
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run 1
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Setting up run ...
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ATC: WARNING: material: [vacuum] cannot find heat_flux
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ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
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Memory usage per processor = 0.432198 Mbytes
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Step CPU AtC[1] AtC[2]
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10000 0 84.546192 42.107238
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10001 0.00076985359 38.154369 20
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Loop time of 0.00110155 on 4 procs for 1 steps with 0 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 7.15256e-07 (0.0649316)
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Outpt time (%) = 0.000330746 (30.0254)
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Other time (%) = 0.000770092 (69.9096)
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Nlocal: 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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Nghost: 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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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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FullNghs: 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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Neighbor list builds = 0
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Dangerous builds = 0
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fix_modify AtC unfix temperature all
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reset_timestep 0
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# fix one end temperature and the a source at the other
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fix_modify AtC fix temperature lbc 20.
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fix_modify AtC mesh create_faceset rbcFace plane x 10.0
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ATC: created faceset rbcFace with 1 faces
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fix_modify AtC fix_flux temperature rbcFace 0.000000001
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fix_modify AtC output no_atoms_flux_FE 1000 text binary # NOTE not used
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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thermo 100
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run 10000
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Setting up run ...
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ATC: WARNING: material: [vacuum] cannot find heat_flux
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ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
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Memory usage per processor = 0.432198 Mbytes
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Step CPU AtC[1] AtC[2]
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0 0 38.154369 20
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100 0.076555014 38.293317 20.125706
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200 0.15312886 38.432963 20.241114
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300 0.22958493 38.57261 20.348568
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400 0.30599785 38.712256 20.45016
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500 0.38263202 38.851902 20.547358
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600 0.45887995 38.991549 20.641205
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700 0.53491402 39.131195 20.732446
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800 0.61095786 39.270841 20.821625
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900 0.68677187 39.410488 20.90914
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1000 0.76356101 39.550134 20.99529
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1100 0.83993888 39.68978 21.080301
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1200 0.91612101 39.829426 21.164346
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1300 0.9921639 39.969071 21.247561
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1400 1.0681589 40.108714 21.330051
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1500 1.1443028 40.248357 21.411904
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1600 1.2203939 40.387997 21.493188
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1700 1.296289 40.527634 21.57396
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1800 1.372262 40.667266 21.654269
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1900 1.448087 40.806892 21.734154
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2000 1.5245638 40.946511 21.813649
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2100 1.5997019 41.08612 21.892782
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2200 1.674933 41.225716 21.971578
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2300 1.74998 41.365298 22.050059
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2400 1.824966 41.504861 22.128243
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2500 1.8999689 41.644403 22.206146
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2600 1.9749758 41.78392 22.283782
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2700 2.0499859 41.923408 22.361164
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2800 2.1250739 42.062861 22.438302
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2900 2.2002249 42.202276 22.515205
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3000 2.2761948 42.341647 22.591883
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3100 2.3518028 42.480969 22.668342
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3200 2.4274728 42.620236 22.744588
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3300 2.5031219 42.759443 22.820628
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3400 2.5787249 42.898584 22.896465
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3500 2.6548278 43.037652 22.972105
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3600 2.7318728 43.176641 23.047551
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3700 2.806936 43.315544 23.122806
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3800 2.8817389 43.454355 23.197872
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3900 2.956501 43.593068 23.272753
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4000 3.0320208 43.731674 23.347449
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4100 3.1083419 43.870169 23.421963
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4200 3.1843019 44.008544 23.496296
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4300 3.260201 44.146792 23.570449
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4400 3.336061 44.284907 23.644422
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4500 3.4113328 44.422882 23.718217
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4600 3.4855959 44.56071 23.791833
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4700 3.559768 44.698385 23.865272
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4800 3.6345718 44.835898 23.938532
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4900 3.7088449 44.973245 24.011614
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5000 3.783715 45.110417 24.084519
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5100 3.8586569 45.247409 24.157245
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5200 3.9334989 45.384214 24.229793
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5300 4.008328 45.520826 24.302161
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5400 4.083256 45.657238 24.37435
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5500 4.158231 45.793445 24.44636
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5600 4.2330759 45.92944 24.518189
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5700 4.3078279 46.065217 24.589837
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5800 4.3823259 46.200772 24.661303
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5900 4.456614 46.336097 24.732587
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6000 4.531626 46.471189 24.803688
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6100 4.6070759 46.60604 24.874606
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6200 4.682158 46.740647 24.94534
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6300 4.7572029 46.875004 25.015889
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6400 4.8321478 47.009107 25.086252
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6500 4.907202 47.14295 25.156429
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6600 4.982512 47.276528 25.22642
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6700 5.057462 47.409838 25.296223
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6800 5.132514 47.542875 25.365838
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6900 5.2074189 47.675634 25.435265
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7000 5.2830179 47.808113 25.504502
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7100 5.3574829 47.940306 25.57355
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7200 5.4317138 48.072209 25.642407
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7300 5.505924 48.20382 25.711073
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7400 5.5796659 48.335135 25.779548
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7500 5.6538038 48.46615 25.847831
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7600 5.72785 48.596861 25.915922
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7700 5.8017068 48.727267 25.98382
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7800 5.8753419 48.857363 26.051525
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7900 5.9490888 48.987147 26.119036
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8000 6.0236459 49.116615 26.186353
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8100 6.0989349 49.245766 26.253475
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8200 6.1741898 49.374597 26.320403
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8300 6.2491179 49.503104 26.387136
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8400 6.3239679 49.631286 26.453674
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8500 6.398454 49.759141 26.520016
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8600 6.473027 49.886666 26.586162
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8700 6.5473979 50.013859 26.652112
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8800 6.6218309 50.140719 26.717866
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8900 6.696429 50.267243 26.783423
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9000 6.772208 50.393429 26.848784
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9100 6.8467579 50.519276 26.913949
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9200 6.9207659 50.644783 26.978916
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9300 6.994838 50.769947 27.043687
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9400 7.0686338 50.894768 27.10826
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9500 7.1424768 51.019243 27.172637
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9600 7.2164509 51.143372 27.236816
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9700 7.2902298 51.267153 27.300799
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9800 7.3642149 51.390586 27.364584
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9900 7.4384868 51.513669 27.428173
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10000 7.5135789 51.636401 27.491564
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Loop time of 7.51392 on 4 procs for 10000 steps with 0 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00633544 (0.0843161)
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Outpt time (%) = 0.0327743 (0.436182)
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Other time (%) = 7.47481 (99.4795)
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Nlocal: 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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Nghost: 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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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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FullNghs: 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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Neighbor list builds = 0
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Dangerous builds = 0
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