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 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 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 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