LAMMPS (30 Aug 2013) units metal variable E equal 10.0 variable n0 equal 0.0001 variable dn equal 2.0*${n0} variable dn equal 2.0*0.00010000000000000000479 variable dt equal 0.0000001 timestep ${dt} timestep 9.9999999999999995475e-08 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 drift_diffusion Si_ddm.mat ATC: constructing drift_diffusion coupling with parameter file Si_ddm.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: 1 materials defined from Si_ddm.mat ATC: creating drift_diffusion extrinsic model ATC: 1 materials defined from Si_ddm.mat ATC: 1 materials defined from Si_ddm.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 mesh create_nodeset lbc -50.1 -49.9 -INF INF -INF INF ATC: created nodeset lbc with 1 nodes fix_modify AtC mesh create_nodeset rbc 49.9 50.1 -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 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 0.00020000000000000000958 ${n0} fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.00020000000000000000958 0.00010000000000000000479 # isolate system: # diffusion: dn/dx = 0 # drift : n = 0 fix_modify AtC fix electron_density lbc ${n0} fix_modify AtC fix electron_density lbc 0.00010000000000000000479 fix_modify AtC fix electron_density rbc ${n0} fix_modify AtC fix electron_density rbc 0.00010000000000000000479 fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1 fix_modify AtC fix electric_potential all linear 0 0 0 10 0 0 1 ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0) variable perm equal 0.06 variable nD equal 1.0e-4 fix_modify AtC source electric_potential all ${nD} fix_modify AtC source electric_potential all 0.00010000000000000000479 variable s equal 10 thermo $s thermo 10 # 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 no_atoms_ddmFE $s text fix_modify AtC output no_atoms_ddmFE 10 text ATC: Warning : text output can create _LARGE_ files ATC: output custom names: fix_modify AtC extrinsic electron_integration implicit run 40 Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 0 0 0.38734836 300 1.0987928e-07 300 0.011872454 10 1.2 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454 20 2.3 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453 30 3.5 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354 40 4.7 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471 Loop time of 4.71853 on 4 procs for 40 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 7.64728e-05 (0.00162069) Outpt time (%) = 0.0349189 (0.740038) Other time (%) = 4.68354 (99.2583) 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 # free electric field and allow shielding fix_modify AtC unfix electric_potential all fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 fix_modify AtC fix electric_potential lbc linear 0 0 0 10 0 0 1 ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0) fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 fix_modify AtC fix electric_potential rbc linear 0 0 0 10 0 0 1 ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0) fix_modify AtC extrinsic electron_integration implicit 10 run 40 Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 40 0 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471 50 6 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369 60 12 0.38734967 300.00101 2.5636712 6.9867833e+09 0.01226417 70 18 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759 80 24 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742 Loop time of 24.0846 on 4 procs for 40 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 9.39369e-05 (0.000390029) Outpt time (%) = 0.0351821 (0.146077) Other time (%) = 24.0493 (99.8535) 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