LAMMPS (30 Aug 2013) units real atom_style atomic # create domain #lattice type reduced density rho* = 4*(sigma/a)^3, # where N = 4 for fcc, # s = 3.405 A (Wagner) # a = 5.25 A (Ashcroft & Mermin, p. 70) # to create restart : # write_restart temp.bin # then : restart2data temp.bin temp.init #if {restart} boundary f p p pair_style lj/cut 13.5 read_data temp.init Reading data file ... orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) 4 by 1 by 1 MPI processor grid 3456 atoms 3456 velocities #endif 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 -3 3 -3 3 region mdRegion block -12 12 -3 3 -3 3 region mdInternal block -10 10 -3 3 -3 3 # create atoms, NOTE commented out for restart #if !{restart} #boundary f p p #create_box 1 mdRegion #create_atoms 1 region mdRegion #mass 1 39.95 #pair_style lj/cut 13.5 #pair_coeff 1 1 .238 3.405 13.5 #velocity internal create 40 87287 mom yes loop geom #endif # specify interal/ghost atoms group internal region mdInternal 2880 atoms in group internal # do not define ghosts if outside fe region #group ghost subtract all internal neighbor 5. bin neigh_modify every 10 delay 0 check no # ID group atc PhysicsType ParameterFile 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 # 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 a temperature fix_modify AtC fix temperature all 20.0 fix_modify AtC initial temperature all 20.0 fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 # turn on thermostat fix_modify AtC extrinsic exchange off fix_modify AtC control thermal rescale 10 # equilibrate MD field timestep 5.0 #timestep 0.1 thermo 10 #if !{restart} #run 1000 #endif # write restart file (for atoms) #if !{restart} #write_restart gaussianT0.dat #endif #output fix_modify AtC output gaussianIC_ttmFE 10 text ATC: Warning : text output can create _LARGE_ files ATC: output custom names: # change thermostat fix_modify AtC unfix temperature all fix_modify AtC unfix electron_temperature all fix_modify AtC control thermal flux fix_modify AtC extrinsic exchange on fix_modify AtC extrinsic electron_integration explicit 10 # run with FE thermo_style custom step temp pe f_AtC[2] f_AtC[4] reset_timestep 0 run 400 Setting up run ... Memory usage per processor = 57.2223 Mbytes Step Temp PotEng AtC[2] AtC[4] 0 16.671491 -6505.7593 20 21.852118 10 16.677473 -6505.5427 20.002889 21.837729 20 16.576343 -6504.1927 19.867968 21.822852 30 16.542988 -6503.5347 19.830499 21.807341 40 16.606289 -6503.9099 19.949187 21.792289 50 16.657212 -6504.1497 20.064794 21.778216 60 16.632306 -6503.6285 20.04415 21.764548 70 16.575792 -6502.7759 19.922657 21.750393 80 16.582942 -6502.5564 19.85354 21.735697 90 16.619478 -6502.6712 19.841821 21.721009 100 16.61417 -6502.3556 19.821932 21.706419 110 16.630014 -6502.2516 19.867656 21.692093 120 16.693128 -6502.6546 19.982069 21.678641 130 16.690728 -6502.3949 19.998086 21.665838 140 16.614054 -6501.3545 19.912572 21.652659 150 16.610384 -6501.0503 19.92245 21.63913 160 16.722801 -6501.9756 20.080186 21.626412 170 16.770605 -6502.2507 20.171452 21.614843 180 16.650901 -6500.7763 20.054669 21.603093 190 16.541463 -6499.3809 19.906639 21.590191 200 16.645253 -6500.2037 19.963942 21.577114 210 16.869564 -6502.3 20.16097 21.565481 220 16.964432 -6503.0598 20.255544 21.55519 230 16.911666 -6502.3323 20.237187 21.545107 240 16.817088 -6501.156 20.182306 21.534699 250 16.768753 -6500.4538 20.137553 21.523975 260 16.815333 -6500.7346 20.155564 21.51332 270 16.910106 -6501.5013 20.223111 21.503193 280 16.977575 -6502.0376 20.291942 21.49369 290 16.956748 -6501.627 20.290033 21.484478 300 16.835354 -6500.2122 20.163353 21.474677 310 16.719943 -6498.8256 20.003858 21.463706 320 16.691075 -6498.3204 19.931873 21.451971 330 16.761802 -6498.8518 20.011315 21.440557 340 16.869104 -6499.7468 20.168181 21.430357 350 16.984625 -6500.7698 20.339225 21.421572 360 17.123663 -6502.0535 20.526715 21.414273 370 17.19682 -6502.6982 20.622354 21.408133 380 17.078663 -6501.3555 20.478377 21.401648 390 16.828211 -6498.6205 20.179895 21.393129 400 16.644766 -6496.5243 19.968603 21.3825 Loop time of 9.69796 on 4 procs for 400 steps with 3456 atoms Pair time (%) = 3.59732 (37.0936) Neigh time (%) = 1.52819 (15.7578) Comm time (%) = 0.470156 (4.84799) Outpt time (%) = 0.0142953 (0.147405) Other time (%) = 4.08799 (42.1531) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 6741 ave 7924 max 5558 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 272943 ave 288483 max 257454 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 545886 ave 575873 max 515774 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 2183544 Ave neighs/atom = 631.812 Neighbor list builds = 40 Dangerous builds = 0