LAMMPS (30 Aug 2013) variable nx equal 80 # 80 # 40 variable ny equal ${nx} variable ny equal 80 variable nz equal 1 variable h equal 1.0 variable l equal -$h variable l equal -1 variable u equal $h variable u equal 1 #variable l equal -$h*${nx} #variable u equal $h*${nx} variable T equal 300 variable n0 equal 0.005 variable S equal 1 variable V equal 5. # STEP THE GATE VOLTAGE UP atom_style atomic timestep 0.0 boundary f f f lattice fcc 1.0 Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 region BOX block $l $u $l $u 0 1 region BOX block -1 $u $l $u 0 1 region BOX block -1 1 $l $u 0 1 region BOX block -1 1 -1 $u 0 1 region BOX block -1 1 -1 1 0 1 create_box 1 BOX Created orthogonal box = (-1.5874 -1.5874 0) to (1.5874 1.5874 1.5874) 2 by 2 by 1 MPI processor grid mass * 12.01 atom_modify sort 0 1 # ID group atc PhysicsType ParameterFile fix AtC all atc drift_diffusion CNT_ddm.mat ATC: constructing drift_diffusion coupling with parameter file CNT_ddm.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e ATC: WARNING: material units metal do not match lammps ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e ATC: WARNING: material units metal do not match lammps ATC: 2 materials defined from CNT_ddm.mat ATC: creating drift_diffusion extrinsic model ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e ATC: WARNING: material units metal do not match lammps ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e ATC: WARNING: material units metal do not match lammps ATC: 2 materials defined from CNT_ddm.mat ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e ATC: WARNING: material units metal do not match lammps ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e ATC: WARNING: material units metal do not match lammps ATC: 2 materials defined from CNT_ddm.mat # ID part keywords nx ny nz region fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p fix_modify AtC mesh create 80 ${ny} ${nz} BOX f f p fix_modify AtC mesh create 80 80 ${nz} BOX f f p fix_modify AtC mesh create 80 80 1 BOX f f p ATC: created uniform mesh with 13122 nodes, 6561 unique nodes, and 6400 elements #fix_modify AtC extrinsic poisson_solver iterative # boundary conditions variable a equal $l-0.1 variable a equal -1-0.1 variable b equal $l+0.1 variable b equal -1+0.1 fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF fix_modify AtC mesh create_nodeset bot -INF INF -1.1000000000000000888 $b -INF INF fix_modify AtC mesh create_nodeset bot -INF INF -1.1000000000000000888 -0.9000000000000000222 -INF INF ATC: created nodeset bot with 324 nodes fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc -1.1000000000000000888 $b -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc -1.1000000000000000888 -0.9000000000000000222 -INF INF -INF INF ATC: created nodeset rbc with 324 nodes variable a equal $u-0.1 variable a equal 1-0.1 variable b equal $u+0.1 variable b equal 1+0.1 fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF fix_modify AtC mesh create_nodeset top -INF INF 0.9000000000000000222 $b -INF INF fix_modify AtC mesh create_nodeset top -INF INF 0.9000000000000000222 1.1000000000000000888 -INF INF ATC: created nodeset top with 324 nodes fix_modify AtC mesh create_nodeset lbc $a $b -INF INF -INF INF fix_modify AtC mesh create_nodeset lbc 0.9000000000000000222 $b -INF INF -INF INF fix_modify AtC mesh create_nodeset lbc 0.9000000000000000222 1.1000000000000000888 -INF INF -INF INF ATC: created nodeset lbc with 324 nodes variable a equal -0.1 variable b equal 0.1 fix_modify AtC mesh create_nodeset origin -INF INF $a $b -INF INF fix_modify AtC mesh create_nodeset origin -INF INF -0.10000000000000000555 $b -INF INF fix_modify AtC mesh create_nodeset origin -INF INF -0.10000000000000000555 0.10000000000000000555 -INF INF ATC: created nodeset origin with 648 nodes variable a equal -2*$h variable a equal -2*1 variable b equal 2*$h variable b equal 2*1 variable a equal -8*$h variable a equal -8*1 variable b equal 8*$h variable b equal 8*1 fix_modify AtC mesh create_elementset wire -INF INF $a $b -INF INF fix_modify AtC mesh create_elementset wire -INF INF -8 $b -INF INF fix_modify AtC mesh create_elementset wire -INF INF -8 8 -INF INF ATC: created elementset wire with 6400 elements fix_modify AtC material wire C # simplify fix_modify AtC internal_quadrature off fix_modify AtC control thermal none fix_modify AtC extrinsic electron_integration explicit 1 fix_modify AtC extrinsic poisson_solver iterative ERROR: Illegal fix_modify command (../fix.cpp:104)