LAMMPS (30 Aug 2013) #units real units metal 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 simRegion block -14 14 -3 3 -3 3 region feRegion block -12 12 -3 3 -3 3 # need to create atoms or lammps throws an error region mdRegion block -12 12 -3 3 -3 3 boundary f p p create_box 1 mdRegion Created orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) 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 two_temperature Cu_ttm.mat ATC: constructing two_temperature coupling with parameter file Cu_ttm.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: 1 materials defined from Cu_ttm.mat ATC: creating two_temperature extrinsic model ATC: 1 materials defined from Cu_ttm.mat timestep 0.002 thermo 20 # ID part keywords nx ny nz region fix_modify AtC mesh create 12 1 1 feRegion f p p ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements # fix a temperature fix_modify AtC initial temperature all 20.0 #fix_modify AtC initial electron_temperature all 30.0 fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 # relaxation thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] fix_modify AtC output no_atomsFE 10 text ATC: Warning : text output can create _LARGE_ files ATC: output custom names: #fix_modify AtC extrinsic electron_integration subcycle 100 fix_modify AtC extrinsic electron_integration implicit run 400 Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 0 0 59.94586 20 1.7847722 21.567177 20 0.10221195 59.95972 20.00454 1.770575 21.52456 40 0.198807 59.97247 20.008795 1.7578608 21.370605 60 0.29154301 59.983888 20.012606 1.7464745 21.232182 80 0.38095403 59.994113 20.016019 1.7362775 21.108216 100 0.46991491 60.00327 20.019076 1.7271457 20.997198 120 0.55882907 60.01147 20.021814 1.7189676 20.897776 140 0.64751601 60.018815 20.024266 1.7116438 20.808739 160 0.73612905 60.025391 20.026462 1.7050849 20.729002 180 0.82337594 60.031281 20.028429 1.6992111 20.657594 200 0.90954089 60.036556 20.030191 1.6939509 20.593644 220 0.99553084 60.04128 20.031768 1.6892401 20.536374 240 1.08147 60.045511 20.033181 1.6850213 20.485086 260 1.166857 60.049299 20.034447 1.6812432 20.439154 280 1.25155 60.052692 20.035581 1.6778597 20.398021 300 1.3365269 60.05573 20.036596 1.6748297 20.361184 320 1.4200161 60.058451 20.037506 1.6721161 20.328194 340 1.502708 60.060888 20.03832 1.6696859 20.298651 360 1.584657 60.063071 20.03905 1.6675096 20.272193 380 1.66856 60.065025 20.039703 1.6655606 20.248499 400 1.749352 60.066775 20.040289 1.6638152 20.227279 Loop time of 1.75006 on 4 procs for 400 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0.000321686 (0.0183815) Outpt time (%) = 0.0182076 (1.0404) Other time (%) = 1.73153 (98.9412) 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 # heating fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF ATC: created nodeset lbc with 1 nodes fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF ATC: created nodeset rbc with 1 nodes fix_modify AtC fix electron_temperature lbc 20. fix_modify AtC fix electron_temperature rbc 20. #fix_modify AtC extrinsic exchange off #fix_modify AtC fix temperature lbc 20. #fix_modify AtC fix temperature rbc 20. #fix_modify AtC extrinsic electron_integration lockstep #fix_modify AtC source electron_temperature all 1000.0 fix_modify AtC source electron_temperature all 0.521981 run 400 Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 400 0 60.066775 20.040289 1.6638152 20.227279 420 0.095464945 60.074057 20.042563 1.7526734 21.206964 440 0.19152403 60.08642 20.046435 1.7697616 21.398727 460 0.28779101 60.099602 20.050578 1.7726213 21.43082 480 0.3835609 60.112889 20.054768 1.7731138 21.436346 500 0.47901011 60.126162 20.058968 1.7732124 21.437452 520 0.57428908 60.139402 20.063168 1.7732452 21.437821 540 0.66970706 60.152606 20.067367 1.773267 21.438066 560 0.76507902 60.165773 20.071564 1.7732869 21.438289 580 0.86034012 60.178904 20.075757 1.7733063 21.438507 600 0.95567799 60.191997 20.079946 1.7733256 21.438723 620 1.05073 60.205055 20.084131 1.7733447 21.438937 640 1.1457591 60.218075 20.08831 1.7733637 21.43915 660 1.2408929 60.23106 20.092484 1.7733825 21.439362 680 1.3361621 60.244008 20.096653 1.7734013 21.439572 700 1.4312041 60.256919 20.100815 1.7734199 21.439781 720 1.5261421 60.269795 20.10497 1.7734384 21.439989 740 1.621491 60.282635 20.109119 1.7734568 21.440195 760 1.7164299 60.295439 20.11326 1.7734751 21.4404 780 1.8109391 60.308207 20.117395 1.7734932 21.440604 800 1.9053011 60.320939 20.121522 1.7735113 21.440807 Loop time of 1.906 on 4 procs for 400 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0.000302434 (0.0158675) Outpt time (%) = 0.0180404 (0.946505) Other time (%) = 1.88765 (99.0376) 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 # relaxation fix_modify AtC remove_source electron_temperature all run 400 Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 800 0 60.320939 20.121522 1.7735113 21.440807 820 0.096750975 60.326208 20.123317 1.6666305 20.24139 840 0.19421101 60.326191 20.123452 1.6491438 20.045155 860 0.29054499 60.325301 20.123302 1.6462322 20.012481 880 0.38666987 60.324267 20.123096 1.6457454 20.007018 900 0.48296905 60.323212 20.122873 1.6456621 20.006083 920 0.57928109 60.322156 20.122641 1.6456459 20.005902 940 0.67532802 60.321102 20.122402 1.645641 20.005846 960 0.77131391 60.320051 20.122158 1.645638 20.005813 980 0.86685491 60.319003 20.121908 1.6456354 20.005783 1000 0.96213293 60.317957 20.121654 1.6456328 20.005754 1020 1.0567429 60.316914 20.121396 1.6456303 20.005726 1040 1.1508939 60.315874 20.121135 1.6456279 20.005699 1060 1.2453821 60.314837 20.120871 1.6456255 20.005672 1080 1.339725 60.313803 20.120603 1.6456231 20.005645 1100 1.433979 60.312771 20.120334 1.6456208 20.005619 1120 1.5282619 60.311742 20.120061 1.6456185 20.005593 1140 1.6224539 60.310716 20.119787 1.6456162 20.005568 1160 1.761029 60.309693 20.119511 1.645614 20.005543 1180 1.858799 60.308673 20.119234 1.6456118 20.005519 1200 1.95327 60.307655 20.118954 1.6456097 20.005495 Loop time of 1.95399 on 4 procs for 400 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0.000297368 (0.0152185) Outpt time (%) = 0.0181158 (0.927121) Other time (%) = 1.93557 (99.0577) 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