LAMMPS (30 Aug 2013) units real atom_style atomic variable L equal 12 variable l2 equal 6 variable l equal 4 variable w equal 2 lattice fcc 5.405 origin 0.25 0.25 0.25 Lattice spacing in x,y,z = 5.405 5.405 5.405 region mdInternal block -$l $l -$l $l -$w $w region mdInternal block -4 $l -$l $l -$w $w region mdInternal block -4 4 -$l $l -$w $w region mdInternal block -4 4 -4 $l -$w $w region mdInternal block -4 4 -4 4 -$w $w region mdInternal block -4 4 -4 4 -2 $w region mdInternal block -4 4 -4 4 -2 2 boundary f f f # p pair_style lj/cut 13.5 read_data temp.init Reading data file ... orthogonal box = (-64.86 -64.86 -10.81) to (64.86 64.86 10.81) 2 by 2 by 1 MPI processor grid 2304 atoms 2304 velocities fix ZWALLS all wall/reflect zlo EDGE zhi EDGE mass 1 39.95 pair_coeff 1 1 .238 3.405 13.5 group internal region mdInternal 1024 atoms in group internal fix AtC internal atc two_temperature Ar_ttm.mat ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: 2 materials defined from Ar_ttm.mat ATC: creating two_temperature extrinsic model ATC: 2 materials defined from Ar_ttm.mat fix_modify AtC mesh read gaussianIC2d_hex27_uniform.mesh ATC: read 1323 nodes ATC: read 100 HEX27 elements ATC: created nodeset 11 with 63 nodes ATC: created nodeset 12 with 63 nodes ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive fix_modify AtC output gaussianIC2d_hex27_uniformFE 10 full_text ATC: Warning : text output can create _LARGE_ files ATC: output custom names: fix_modify AtC initial temperature all 20.0 # NOTE this is only gaussian in x fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 fix_modify AtC fix temperature 11 20.0 fix_modify AtC fix temperature 12 20.0 fix_modify AtC control thermal flux fix_modify AtC extrinsic exchange on fix_modify AtC extrinsic electron_integration explicit 10 thermo_style custom step temp pe f_AtC[2] f_AtC[4] timestep 1.0 thermo 10 run 100 Setting up run ... Memory usage per processor = 151.827 Mbytes Step Temp PotEng AtC[2] AtC[4] 0 9.9496068 -3732.5766 20 21.562235 10 9.9699622 -3732.6743 20.007315 21.548252 20 9.9878746 -3732.7599 20.014881 21.535376 30 10.002549 -3732.8288 20.02203 21.523502 40 10.013448 -3732.8655 20.028514 21.512538 50 10.020357 -3732.8733 20.034158 21.502398 60 10.023429 -3732.8538 20.038874 21.493003 70 10.02316 -3732.8028 20.042672 21.484284 80 10.020335 -3732.7341 20.045647 21.476176 90 10.015946 -3732.6496 20.047969 21.468622 100 10.011086 -3732.5676 20.049857 21.461569 Loop time of 14.5262 on 4 procs for 100 steps with 2304 atoms Pair time (%) = 0.342811 (2.35995) Neigh time (%) = 0 (0) Comm time (%) = 0.0154111 (0.106092) Outpt time (%) = 0.190833 (1.31372) Other time (%) = 13.9771 (96.2202) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 720 ave 720 max 720 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 67354.5 ave 67632 max 66958 min Histogram: 1 0 0 0 0 1 0 0 1 1 FullNghs: 134709 ave 134859 max 134422 min Histogram: 1 0 0 0 0 0 0 1 1 1 Total # of neighbors = 538836 Ave neighs/atom = 233.87 Neighbor list builds = 0 Dangerous builds = 0