LAMMPS (30 Aug 2013) units metal variable V equal 5000.0 variable n0 equal 0.085 variable dn equal 2.0*${n0} variable dn equal 2.0*0.085000000000000006106 variable dt equal 0.0005 variable s equal 10 timestep ${dt} timestep 0.00050000000000000001041 atom_style atomic lattice fcc 1.0 Lattice spacing in x,y,z = 1 1 1 region simRegion block -50 50 0 1 0 1 boundary f p p create_box 1 simRegion Created orthogonal box = (-50 0 0) to (50 1 1) 4 by 1 by 1 MPI processor grid mass 1 1.0 # need to keep this atom_modify sort 0 1 # ID group atc PhysicsType ParameterFile fix AtC all atc convective_drift_diffusion Cu_cddm.mat ATC: constructing convective_drift_diffusion coupling with parameter file Cu_cddm.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: 2 materials defined from Cu_cddm.mat ATC: creating convective_drift_diffusion extrinsic model ATC: 2 materials defined from Cu_cddm.mat ATC: 2 materials defined from Cu_cddm.mat ATC: 2 materials defined from Cu_cddm.mat # ID part keywords nx ny nz region fix_modify AtC mesh create 100 1 1 simRegion f p p ATC: created uniform mesh with 404 nodes, 101 unique nodes, and 100 elements fix_modify AtC material all Cu fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF ATC: created nodeset lbc with 1 nodes fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -INF INF -INF INF ATC: created nodeset rbc with 1 nodes # fix a temperature fix_modify AtC initial temperature all 300.0 #fix_modify AtC initial electron_temperature all 300.0 fix_modify AtC fix electron_temperature all 300. #fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300. fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.17000000000000001221 ${n0} fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.17000000000000001221 0.085000000000000006106 #fix_modify AtC fix electron_density all ${n0} # isolate system: # diffusion: dn/dx = 0 # drift : n = 0 fix_modify AtC fix electron_density lbc ${n0} fix_modify AtC fix electron_density lbc 0.085000000000000006106 fix_modify AtC fix electron_density rbc ${n0} fix_modify AtC fix electron_density rbc 0.085000000000000006106 fix_modify AtC fix temperature lbc 300.0 fix_modify AtC fix temperature rbc 300.0 fix_modify AtC fix electron_temperature lbc 300.0 fix_modify AtC fix electron_temperature rbc 300.0 fix_modify AtC fix electric_potential all 0. fix_modify AtC extrinsic electron_integration implicit # electron velocity fix_modify AtC initial electron_velocity x all 0. #fix_modify AtC fix electron_velocity x all 0. fix_modify AtC initial electron_velocity y all 0. fix_modify AtC fix electron_velocity y all 0 fix_modify AtC initial electron_velocity z all 0. fix_modify AtC fix electron_velocity z all 0. # f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] thermo_modify format 1 %5i format 2 %7.2g fix_modify AtC output convective_pulseFE $s text binary fix_modify AtC output convective_pulseFE 10 text binary ATC: Warning : text output can create _LARGE_ files ATC: output custom names: thermo $s thermo 10 #run 100 # free electric field and allow shielding fix_modify AtC unfix electric_potential all fix_modify AtC fix electric_potential lbc -$V fix_modify AtC fix electric_potential lbc -5000 fix_modify AtC fix electric_potential rbc 0 fix_modify AtC source electric_potential all ${n0} fix_modify AtC source electric_potential all 0.085000000000000006106 fix_modify AtC extrinsic electron_integration implicit 10 run 100 Setting up run ... ATC: WARNING: material: [vacuum] cannot find heat_flux ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null ATC: WARNING: all initial conditions for electric_potential have not been defined and the undefined are assumed zero ATC: WARNING: material: [vacuum] cannot find electron_phonon_exchange ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for physics and will be treated as null ATC: WARNING: material: [vacuum] cannot find electron_flux ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for physics and will be treated as null ATC: WARNING: material: [cu] cannot find electron_recombination ATC: WARNING: physics model: [convection drift-diffusion], material: [cu] does not provide all interfaces for physics and will be treated as null ATC: WARNING: material: [vacuum] cannot find electron_drag_coefficient ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for physics and will be treated as null ATC: WARNING: material: [vacuum] cannot find electron_drag_power ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for physics and will be treated as null Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 0 0 0.65909742 300 0.0054411845 300 10.091586 10 3 0.65909742 300 0.0054411845 300 10.091586 20 6 0.65909742 300 0.0054411845 300 10.091586 30 9.1 0.65909742 300 0.0054411845 300 10.091586 40 12 0.65909742 300 0.0054411845 300 10.091586 50 15 0.65909742 300 0.0054411845 300 10.091586 60 18 0.65909742 300 0.0054411845 300 10.091586 70 21 0.65909742 300 0.0054411845 300 10.091586 80 24 0.65909742 300 0.0054411845 300 10.091586 90 27 0.65909742 300 0.0054411845 300 10.091586 100 30 0.65909742 300 0.0054411845 300 10.091586 Loop time of 30.1761 on 4 procs for 100 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0.000257969 (0.000854878) Outpt time (%) = 0.104831 (0.347397) Other time (%) = 30.071 (99.6517) 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