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a04f267b54496befccb9082f31f01ff8f33e0e0c
lammps/examples/USER/atc/thermal/no_atoms.screen
jzimmer a04f267b54 ATC version 2.0, date: Aug22 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-22 23:31:13 +00:00

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LAMMPS (24 Aug 2013)
units real
atom_style atomic
lattice fcc 5.405 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 5.405 5.405 5.405
region feRegion block -10 10 -1 1 -1 1
boundary f p p
create_box 1 feRegion
Created orthogonal box = (-54.05 -5.405 -5.405) to (54.05 5.405 5.405)
4 by 1 by 1 MPI processor grid
mass 1 39.95 # need to keep this
atom_modify sort 0 1
region dummyRegion block -100 -99 -1 1 -1 1
group dummy region dummyRegion
0 atoms in group dummy
# ID group atc PhysicsType ParameterFile
fix AtC dummy atc thermal Ar_thermal.mat
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_thermal.mat
timestep 5.0
# ID part keywords nx ny nz region
fix_modify AtC mesh create 10 1 1 feRegion f p p
ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements
# fix end temperatures and an internal source
fix_modify AtC initial temperature all 20.0
fix_modify AtC source temperature all 0.0000000000632
fix_modify AtC mesh create_nodeset lbc -10.1 -9.9 -INF INF -INF INF
ATC: created nodeset lbc with 1 nodes
fix_modify AtC mesh create_nodeset rbc 9.9 10.1 -INF INF -INF INF
ATC: created nodeset rbc with 1 nodes
fix_modify AtC fix temperature lbc 20.
fix_modify AtC fix temperature rbc 20.
fix_modify AtC mesh create_elementset middle -4.1 4.1 -INF INF -INF INF
ATC: created elementset middle with 4 elements
fix_modify AtC material middle Ar2
thermo_style custom step cpu f_AtC[1] f_AtC[2]
fix_modify AtC output no_atomsFE 1000 text binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
thermo 100
run 10000
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2]
0 0 38.154369 20
100 0.11462879 38.998362 20.402191
200 0.1845839 39.827109 20.797116
300 0.25418282 40.638112 21.183586
400 0.32369781 41.432837 21.562299
500 0.39167786 42.212497 21.933833
600 0.45936799 42.978107 22.298671
700 0.527143 43.730523 22.657222
800 0.59482288 44.470481 23.009836
900 0.66254878 45.198615 23.356816
1000 0.73093891 45.915477 23.698425
1100 0.80055094 46.621553 24.034893
1200 0.86860299 47.317274 24.366427
1300 0.93647599 48.003024 24.69321
1400 1.0045848 48.679146 25.015404
1500 1.0722778 49.345952 25.333159
1600 1.14007 50.003724 25.64661
1700 1.207752 50.652719 25.955877
1800 1.2754109 51.293174 26.261075
1900 1.3434579 51.925305 26.562306
2000 1.4118109 52.549313 26.859667
2100 1.4814198 53.165384 27.153245
2200 1.5510588 53.773691 27.443124
2300 1.6199038 54.374397 27.72938
2400 1.6877439 54.967653 28.012086
2500 1.7553878 55.553601 28.29131
2600 1.8230689 56.132378 28.567116
2700 1.8907149 56.70411 28.839565
2800 1.9583709 57.268918 29.108715
2900 2.0259929 57.826919 29.37462
3000 2.0940669 58.37822 29.637334
3100 2.1634998 58.922929 29.896906
3200 2.232724 59.461146 30.153384
3300 2.305177 59.992968 30.406815
3400 2.3744619 60.518488 30.657243
3500 2.447747 61.037798 30.90471
3600 2.5268888 61.550983 31.14926
3700 2.595861 62.058128 31.390932
3800 2.664855 62.559317 31.629765
3900 2.7341828 63.054627 31.865797
4000 2.803988 63.544138 32.099064
4100 2.8741689 64.027924 32.329605
4200 2.9436028 64.50606 32.557452
4300 3.0113389 64.978617 32.782641
4400 3.0791719 65.445666 33.005206
4500 3.1467938 65.907277 33.225178
4600 3.2145889 66.363516 33.442591
4700 3.2822988 66.814451 33.657477
4800 3.350215 67.260145 33.869865
4900 3.418087 67.700665 34.079787
5000 3.4861388 68.136071 34.287272
5100 3.5558589 68.566425 34.492351
5200 3.6254158 68.99179 34.695051
5300 3.6951809 69.412224 34.895401
5400 3.7646308 69.827786 35.09343
5500 3.8342359 70.238534 35.289165
5600 3.904511 70.644525 35.482634
5700 3.9738488 71.045816 35.673862
5800 4.043252 71.442462 35.862877
5900 4.1124709 71.834517 36.049704
6000 4.1823008 72.222037 36.23437
6100 4.2515349 72.605073 36.4169
6200 4.3209798 72.983679 36.597318
6300 4.3902938 73.357906 36.77565
6400 4.459739 73.727806 36.951919
6500 4.5290308 74.093429 37.12615
6600 4.5981529 74.454825 37.298367
6700 4.6673598 74.812042 37.468594
6800 4.7366168 75.165131 37.636852
6900 4.8059418 75.514139 37.803166
7000 4.8758919 75.859112 37.967557
7100 4.9459519 76.200099 38.130048
7200 5.0157299 76.537145 38.290662
7300 5.0852959 76.870297 38.44942
7400 5.1549008 77.199598 38.606343
7500 5.2244508 77.525095 38.761453
7600 5.2941248 77.84683 38.91477
7700 5.364023 78.164848 39.066317
7800 5.4336998 78.479192 39.216112
7900 5.5032659 78.789904 39.364176
8000 5.573447 79.097027 39.51053
8100 5.643106 79.400601 39.655193
8200 5.7110238 79.700668 39.798185
8300 5.7790339 79.997268 39.939525
8400 5.8469439 80.290442 40.079232
8500 5.9146979 80.580229 40.217325
8600 5.982461 80.866668 40.353823
8700 6.050133 81.149798 40.488744
8800 6.1176929 81.429658 40.622106
8900 6.1854048 81.706285 40.753928
9000 6.2535899 81.979716 40.884227
9100 6.3234138 82.249989 41.013021
9200 6.3926919 82.517139 41.140327
9300 6.4604199 82.781204 41.266162
9400 6.528173 83.042218 41.390544
9500 6.596005 83.300217 41.51349
9600 6.663847 83.555236 41.635014
9700 6.7315619 83.807309 41.755136
9800 6.7992108 84.056471 41.873869
9900 6.866823 84.302754 41.991231
10000 6.9349709 84.546192 42.107238
Loop time of 6.93531 on 4 procs for 10000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00582391 (0.0839748)
Outpt time (%) = 0.0374462 (0.539936)
Other time (%) = 6.89204 (99.3761)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Neighbor list builds = 0
Dangerous builds = 0
fix_modify AtC remove_source temperature all
fix_modify AtC unfix temperature rbc
fix_modify AtC fix temperature all 20.
run 1
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2]
10000 0 84.546192 42.107238
10001 0.00071501732 38.154369 20
Loop time of 0.00103927 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 7.15256e-07 (0.0688231)
Outpt time (%) = 0.000323892 (31.1654)
Other time (%) = 0.00071466 (68.7658)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Neighbor list builds = 0
Dangerous builds = 0
fix_modify AtC unfix temperature all
reset_timestep 0
# fix one end temperature and the a source at the other
fix_modify AtC fix temperature lbc 20.
fix_modify AtC mesh create_faceset rbcFace plane x 10.0
ATC: created faceset rbcFace with 1 faces
fix_modify AtC fix_flux temperature rbcFace 0.000000001
fix_modify AtC output no_atoms_flux_FE 1000 text binary # NOTE not used
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
thermo 100
run 10000
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2]
0 0 38.154369 20
100 0.076074839 38.293317 20.125706
200 0.1522069 38.432963 20.241114
300 0.22843981 38.57261 20.348568
400 0.30468678 38.712256 20.45016
500 0.38089895 38.851902 20.547358
600 0.45691895 38.991549 20.641205
700 0.53290701 39.131195 20.732446
800 0.60884285 39.270841 20.821625
900 0.68481588 39.410488 20.90914
1000 0.76182985 39.550134 20.99529
1100 0.83828998 39.68978 21.080301
1200 0.91473579 39.829426 21.164346
1300 0.99128985 39.969071 21.247561
1400 1.067837 40.108714 21.330051
1500 1.144305 40.248357 21.411904
1600 1.220814 40.387997 21.493188
1700 1.3460829 40.527634 21.57396
1800 1.4901478 40.667266 21.654269
1900 1.6355999 40.806892 21.734154
2000 1.7307289 40.946511 21.813649
2100 1.8862939 41.08612 21.892782
2200 1.962333 41.225716 21.971578
2300 2.0690398 41.365298 22.050059
2400 2.2077909 41.504861 22.128243
2500 2.3623838 41.644403 22.206146
2600 2.515028 41.78392 22.283782
2700 2.5907788 41.923408 22.361164
2800 2.6765089 42.062861 22.438302
2900 2.8341849 42.202276 22.515205
3000 2.9874878 42.341647 22.591883
3100 3.0990129 42.480969 22.668342
3200 3.264015 42.620236 22.744588
3300 3.380873 42.759443 22.820628
3400 3.4845309 42.898584 22.896465
3500 3.6312158 43.037652 22.972105
3600 3.7271318 43.176641 23.047551
3700 3.985971 43.315544 23.122806
3800 5.0941939 43.454355 23.197872
3900 5.1732399 43.593068 23.272753
4000 5.2487998 43.731674 23.347449
4100 5.324991 43.870169 23.421963
4200 5.401243 44.008544 23.496296
4300 5.4774609 44.146792 23.570449
4400 5.552043 44.284907 23.644422
4500 5.6262848 44.422882 23.718217
4600 5.7005498 44.56071 23.791833
4700 5.7747719 44.698385 23.865272
4800 5.848984 44.835898 23.938532
4900 5.9230728 44.973245 24.011614
5000 5.9977889 45.110417 24.084519
5100 6.0736229 45.247409 24.157245
5200 6.1493709 45.384214 24.229793
5300 6.2251818 45.520826 24.302161
5400 6.3005898 45.657238 24.37435
5500 6.3759918 45.793445 24.44636
5600 6.4513278 45.92944 24.518189
5700 6.5265918 46.065217 24.589837
5800 6.6019599 46.200772 24.661303
5900 6.677186 46.336097 24.732587
6000 6.7530448 46.471189 24.803688
6100 6.8270528 46.60604 24.874606
6200 6.9009979 46.740647 24.94534
6300 7.0231998 46.875004 25.015889
6400 7.1829929 47.009107 25.086252
6500 7.3444738 47.14295 25.156429
6600 7.5504129 47.276528 25.22642
6700 7.6255069 47.409838 25.296223
6800 7.7007158 47.542875 25.365838
6900 7.7758038 47.675634 25.435265
7000 7.8515868 47.808113 25.504502
7100 7.927228 47.940306 25.57355
7200 8.0028038 48.072209 25.642407
7300 8.0783899 48.20382 25.711073
7400 8.1538808 48.335135 25.779548
7500 8.229435 48.46615 25.847831
7600 8.305023 48.596861 25.915922
7700 8.3801959 48.727267 25.98382
7800 8.4552078 48.857363 26.051525
7900 8.5301738 48.987147 26.119036
8000 8.6058118 49.116615 26.186353
8100 8.6809649 49.245766 26.253475
8200 8.7561569 49.374597 26.320403
8300 8.831187 49.503104 26.387136
8400 8.9062328 49.631286 26.453674
8500 8.981437 49.759141 26.520016
8600 9.0564759 49.886666 26.586162
8700 9.1316409 50.013859 26.652112
8800 9.206903 50.140719 26.717866
8900 9.2820458 50.267243 26.783423
9000 9.3581579 50.393429 26.848784
9100 9.4342389 50.519276 26.913949
9200 9.510057 50.644783 26.978916
9300 9.5856919 50.769947 27.043687
9400 9.6612899 50.894768 27.10826
9500 9.7367978 51.019243 27.172637
9600 9.812305 51.143372 27.236816
9700 9.8879259 51.267153 27.300799
9800 9.963516 51.390586 27.364584
9900 10.039112 51.513669 27.428173
10000 10.11524 51.636401 27.491564
Loop time of 10.1156 on 4 procs for 10000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00623894 (0.0616765)
Outpt time (%) = 0.0329583 (0.325817)
Other time (%) = 10.0764 (99.6125)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Neighbor list builds = 0
Dangerous builds = 0
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