5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
111 lines
4.9 KiB
Plaintext
111 lines
4.9 KiB
Plaintext
LAMMPS (30 Aug 2013)
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variable nx equal 80 # 80 # 40
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variable ny equal ${nx}
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variable ny equal 80
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variable nz equal 1
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variable h equal 1.0
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variable l equal -$h
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variable l equal -1
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variable u equal $h
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variable u equal 1
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#variable l equal -$h*${nx}
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#variable u equal $h*${nx}
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variable T equal 300
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variable n0 equal 0.005
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variable S equal 1
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variable V equal 5.
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# STEP THE GATE VOLTAGE UP
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atom_style atomic
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timestep 0.0
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boundary f f f
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lattice fcc 1.0
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Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
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region BOX block $l $u $l $u 0 1
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region BOX block -1 $u $l $u 0 1
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region BOX block -1 1 $l $u 0 1
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region BOX block -1 1 -1 $u 0 1
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region BOX block -1 1 -1 1 0 1
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create_box 1 BOX
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Created orthogonal box = (-1.5874 -1.5874 0) to (1.5874 1.5874 1.5874)
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2 by 2 by 1 MPI processor grid
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mass * 12.01
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atom_modify sort 0 1
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# ID group atc PhysicsType ParameterFile
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fix AtC all atc drift_diffusion CNT_ddm.mat
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ATC: constructing drift_diffusion coupling with parameter file CNT_ddm.mat
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
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ATC: WARNING: material units metal do not match lammps
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ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
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ATC: WARNING: material units metal do not match lammps
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ATC: 2 materials defined from CNT_ddm.mat
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ATC: creating drift_diffusion extrinsic model
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ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
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ATC: WARNING: material units metal do not match lammps
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ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
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ATC: WARNING: material units metal do not match lammps
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ATC: 2 materials defined from CNT_ddm.mat
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ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
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ATC: WARNING: material units metal do not match lammps
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ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
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ATC: WARNING: material units metal do not match lammps
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ATC: 2 materials defined from CNT_ddm.mat
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p
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fix_modify AtC mesh create 80 ${ny} ${nz} BOX f f p
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fix_modify AtC mesh create 80 80 ${nz} BOX f f p
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fix_modify AtC mesh create 80 80 1 BOX f f p
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ATC: created uniform mesh with 13122 nodes, 6561 unique nodes, and 6400 elements
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#fix_modify AtC extrinsic poisson_solver iterative
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# boundary conditions
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variable a equal $l-0.1
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variable a equal -1-0.1
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variable b equal $l+0.1
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variable b equal -1+0.1
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fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF
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fix_modify AtC mesh create_nodeset bot -INF INF -1.1000000000000000888 $b -INF INF
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fix_modify AtC mesh create_nodeset bot -INF INF -1.1000000000000000888 -0.9000000000000000222 -INF INF
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ATC: created nodeset bot with 324 nodes
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fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF
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fix_modify AtC mesh create_nodeset rbc -1.1000000000000000888 $b -INF INF -INF INF
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fix_modify AtC mesh create_nodeset rbc -1.1000000000000000888 -0.9000000000000000222 -INF INF -INF INF
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ATC: created nodeset rbc with 324 nodes
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variable a equal $u-0.1
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variable a equal 1-0.1
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variable b equal $u+0.1
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variable b equal 1+0.1
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fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF
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fix_modify AtC mesh create_nodeset top -INF INF 0.9000000000000000222 $b -INF INF
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fix_modify AtC mesh create_nodeset top -INF INF 0.9000000000000000222 1.1000000000000000888 -INF INF
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ATC: created nodeset top with 324 nodes
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fix_modify AtC mesh create_nodeset lbc $a $b -INF INF -INF INF
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fix_modify AtC mesh create_nodeset lbc 0.9000000000000000222 $b -INF INF -INF INF
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fix_modify AtC mesh create_nodeset lbc 0.9000000000000000222 1.1000000000000000888 -INF INF -INF INF
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ATC: created nodeset lbc with 324 nodes
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variable a equal -0.1
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variable b equal 0.1
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fix_modify AtC mesh create_nodeset origin -INF INF $a $b -INF INF
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fix_modify AtC mesh create_nodeset origin -INF INF -0.10000000000000000555 $b -INF INF
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fix_modify AtC mesh create_nodeset origin -INF INF -0.10000000000000000555 0.10000000000000000555 -INF INF
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ATC: created nodeset origin with 648 nodes
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variable a equal -2*$h
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variable a equal -2*1
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variable b equal 2*$h
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variable b equal 2*1
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variable a equal -8*$h
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variable a equal -8*1
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variable b equal 8*$h
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variable b equal 8*1
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fix_modify AtC mesh create_elementset wire -INF INF $a $b -INF INF
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fix_modify AtC mesh create_elementset wire -INF INF -8 $b -INF INF
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fix_modify AtC mesh create_elementset wire -INF INF -8 8 -INF INF
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ATC: created elementset wire with 6400 elements
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fix_modify AtC material wire C
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# simplify
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fix_modify AtC internal_quadrature off
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fix_modify AtC control thermal none
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fix_modify AtC extrinsic electron_integration explicit 1
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fix_modify AtC extrinsic poisson_solver iterative
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ERROR: Illegal fix_modify command (../fix.cpp:104)
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