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_hex20_uniform.mesh ATC: read 803 nodes ATC: read 100 HEX20 elements ATC: created nodeset 11 with 53 nodes ATC: created nodeset 12 with 53 nodes ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive fix_modify AtC output gaussianIC2d_hex20_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 ... DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 Memory usage per processor = 115.483 Mbytes Step Temp PotEng AtC[2] AtC[4] 0 9.9496068 -3732.5766 20 21.685336 10 9.9699944 -3732.6743 20.008305 21.694995 20 9.9879237 -3732.7594 20.015777 21.704833 30 10.002475 -3732.8273 20.02158 21.714852 40 10.013007 -3732.8613 20.025464 21.725057 50 10.019238 -3732.8657 20.027325 21.735449 60 10.021286 -3732.8402 20.027223 21.746031 70 10.019648 -3732.7833 20.025372 21.756808 80 10.015134 -3732.7051 20.022115 21.767782 90 10.008795 -3732.612 20.017899 21.778957 100 10.001827 -3732.5177 20.013234 21.790338 Loop time of 11.401 on 4 procs for 100 steps with 2304 atoms Pair time (%) = 0.342919 (3.0078) Neigh time (%) = 0 (0) Comm time (%) = 0.0145571 (0.127682) Outpt time (%) = 0.116064 (1.01801) Other time (%) = 10.9275 (95.8465) 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