Homec4science
Diffusion lammps (lammm-master) Browse

lammps/examples/USER/atc/drift_diffusion/poisson2d_noatoms.screen
31b31f0a6ae6lammm-master

Last Change
Raw File

poisson2d_noatoms.screen
View Options

LAMMPS (24 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)
c4science · Help