LAMMPS (30 Aug 2013) units real atom_style atomic boundary f p p # create domain #lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) pair_style lj/cut 13.5 read_data uniform_heating.init Reading data file ... orthogonal box = (-43.24 -16.215 -16.215) to (43.24 16.215 16.215) 4 by 1 by 1 MPI processor grid 2304 atoms 2304 velocities lattice fcc 5.405 origin 0.25 0.25 0.25 Lattice spacing in x,y,z = 5.405 5.405 5.405 region mdRegion block -8 8 -3 3 -3 3 region mdInternal block -6 6 -3 3 -3 3 group internal region mdInternal 1728 atoms in group 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 6 1 1 mdInternal f p p ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements fix_modify AtC internal_quadrature on # fix a temperature fix_modify AtC initial temperature all 20. fix_modify AtC fix temperature all 20. fix_modify AtC initial electron_temperature all 20. fix_modify AtC fix electron_temperature all 20. # turn on thermostat fix_modify AtC control thermal rescale 10 # output thermo_style custom step cpu pe etotal temp f_AtC[1] f_AtC[2] thermo 100 log uniform_heating.log # make thermo output the correct temperature by removing ghost dof # variable xdof equal 3*count(ghost) # compute_modify thermo_temp extra ${xdof} # equilibrate MD field timestep 5 run 400 Setting up run ... Memory usage per processor = 52.5067 Mbytes Step CPU PotEng TotEng Temp AtC[1] AtC[2] 0 0 -4406.6687 -4200.7544 29.995658 206.60693 20 100 1.3336291 -4258.7421 -4155.7253 15.006513 206.60693 20 200 2.6537662 -4317.7651 -4214.7483 15.006513 206.60693 20 300 3.973542 -4308.7092 -4205.6924 15.006513 206.60693 20 400 5.2899361 -4305.0489 -4202.0322 15.006513 206.60693 20 Loop time of 5.29024 on 4 procs for 400 steps with 2304 atoms Pair time (%) = 2.34527 (44.332) Neigh time (%) = 0.981052 (18.5445) Comm time (%) = 0.452421 (8.55199) Outpt time (%) = 0.00135154 (0.0255477) Other time (%) = 1.51015 (28.5459) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 6860 max 4494 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 177099 ave 193893 max 161681 min Histogram: 2 0 0 0 0 0 0 0 1 1 FullNghs: 354198 ave 384150 max 324339 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 1416792 Ave neighs/atom = 614.927 Neighbor list builds = 40 Dangerous builds = 0 # change thermostat fix_modify AtC output uniform_heatingFE 100 text ATC: Warning : text output can create _LARGE_ files ATC: output custom names: fix_modify AtC unfix temperature all fix_modify AtC control thermal flux # fix boundary fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -INF INF -INF INF ATC: created nodeset lbc with 1 nodes fix_modify AtC fix temperature lbc 20. fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -INF INF -INF INF ATC: created nodeset rbc with 1 nodes fix_modify AtC fix temperature rbc 20. # add source #fix_modify AtC source temperature all 0.01 fix_modify AtC source temperature all 6.3363e-10 # run with FE reset_timestep 0 run 1000 Setting up run ... Memory usage per processor = 54.7588 Mbytes Step CPU PotEng TotEng Temp AtC[1] AtC[2] 0 0 -4305.0489 -4202.0322 15.006513 206.60693 20 100 1.4804151 -4284.0298 -4161.843 17.799025 245.0222 23.187441 200 2.951216 -4271.7421 -4126.3033 21.186144 291.62707 27.054401 300 4.434792 -4252.1549 -4092.7431 23.221609 319.6337 29.378203 400 5.925374 -4243.1541 -4066.5034 25.732803 354.18694 32.245198 500 7.416786 -4220.6621 -4038.0194 26.605675 366.20291 33.242203 600 8.9195981 -4216.5541 -4017.5256 28.992598 399.04557 35.967267 700 10.477291 -4214.2511 -3996.8158 31.673922 435.9421 39.028693 800 12.002079 -4198.8979 -3978.4057 32.119215 442.05328 39.535758 900 13.536658 -4186.3755 -3963.2872 32.4974 447.23922 39.966052 1000 15.090436 -4182.9374 -3949.4046 34.018855 468.17471 41.703139 Loop time of 15.0907 on 4 procs for 1000 steps with 2304 atoms Pair time (%) = 5.92125 (39.2377) Neigh time (%) = 2.50863 (16.6237) Comm time (%) = 1.35303 (8.96596) Outpt time (%) = 0.00570291 (0.0377909) Other time (%) = 5.3021 (35.1349) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 6860 max 4494 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 175875 ave 189472 max 162330 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 351750 ave 379061 max 324517 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 1407002 Ave neighs/atom = 610.678 Neighbor list builds = 100 Dangerous builds = 0