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lammps/examples/USER/atc/drift_diffusion/null_material_ddm.screen
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LAMMPS (24 Aug 2013)
units metal
variable s equal 100
variable T equal 20
variable n equal 0.000004
variable tol equal 0.1
variable W equal 1000
atom_style atomic
lattice fcc 5.405 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 5.405 5.405 5.405
region FE block -8 8 -6 6 0 3
region MD block -7 7 -6 0 0 3
region FREE block -4 4 -6 0 0 3
boundary f f p
# create atoms
create_box 1 FE
Created orthogonal box = (-43.24 -32.43 0) to (43.24 32.43 16.215)
2 by 2 by 1 MPI processor grid
mass 1 39.95
atom_modify sort 0 1
timestep 0.002
thermo $s
thermo 100
# ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion Ar_ddm.mat
ATC: constructing drift_diffusion coupling with parameter file Ar_ddm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: WARNING: material units real do not match lammps
ATC: WARNING: material units real do not match lammps
ATC: 2 materials defined from Ar_ddm.mat
ATC: creating drift_diffusion extrinsic model
ATC: WARNING: material units real do not match lammps
ATC: WARNING: material units real do not match lammps
ATC: 2 materials defined from Ar_ddm.mat
ATC: WARNING: material units real do not match lammps
ATC: WARNING: material units real do not match lammps
ATC: 2 materials defined from Ar_ddm.mat
# ID part keywords nx ny nz region
fix_modify AtC mesh create 4 4 1 FE f f p
ATC: created uniform mesh with 50 nodes, 25 unique nodes, and 16 elements
variable a equal $W+${tol}
variable a equal 1000+${tol}
variable a equal 1000+0.10000000000000000555
fix_modify AtC mesh create_elementset wire -$a $a -INF ${tol} -INF INF
fix_modify AtC mesh create_elementset wire -1000.1000000000000227 $a -INF ${tol} -INF INF
fix_modify AtC mesh create_elementset wire -1000.1000000000000227 1000.1000000000000227 -INF ${tol} -INF INF
fix_modify AtC mesh create_elementset wire -1000.1000000000000227 1000.1000000000000227 -INF 0.10000000000000000555 -INF INF
ATC: created elementset wire with 8 elements
fix_modify AtC mesh create_elementset gap -$a $a -${tol} INF -INF INF
fix_modify AtC mesh create_elementset gap -1000.1000000000000227 $a -${tol} INF -INF INF
fix_modify AtC mesh create_elementset gap -1000.1000000000000227 1000.1000000000000227 -${tol} INF -INF INF
fix_modify AtC mesh create_elementset gap -1000.1000000000000227 1000.1000000000000227 -0.10000000000000000555 INF -INF INF
ATC: created elementset gap with 8 elements
# void is the complement of the wire nodeset
variable a equal $W-${tol}
variable a equal 1000-${tol}
variable a equal 1000-0.10000000000000000555
fix_modify AtC mesh create_nodeset void -$a $a ${tol} INF -INF INF
fix_modify AtC mesh create_nodeset void -999.89999999999997726 $a ${tol} INF -INF INF
fix_modify AtC mesh create_nodeset void -999.89999999999997726 999.89999999999997726 ${tol} INF -INF INF
fix_modify AtC mesh create_nodeset void -999.89999999999997726 999.89999999999997726 0.10000000000000000555 INF -INF INF
ATC: created nodeset void with 10 nodes
fix_modify AtC mesh output null_material_ddmMESH binary
fix_modify AtC control thermal none
# fix a temperature
fix_modify AtC initial temperature all $T
fix_modify AtC initial temperature all 20
fix_modify AtC initial electron_temperature all $T
fix_modify AtC initial electron_temperature all 20
fix_modify AtC initial electron_density all $n
fix_modify AtC initial electron_density all 3.999999999999999819e-06
fix_modify AtC initial electric_potential all 0.0
fix_modify AtC initial temperature void 0.0
fix_modify AtC initial electron_density void 0.0
fix_modify AtC initial electric_potential void 0.0
# create vacuum
fix_modify AtC material gap Vacuum
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
fix_modify AtC output null_material_ddmFE $s full_text binary
fix_modify AtC output null_material_ddmFE 100 full_text binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify AtC extrinsic electron_integration implicit
#
fix_modify AtC mesh create_nodeset lbc -8.1 -7.9 -INF INF -INF INF
ATC: created nodeset lbc with 5 nodes
fix_modify AtC mesh create_nodeset rbc 7.9 8.1 -INF INF -INF INF
ATC: created nodeset rbc with 5 nodes
fix_modify AtC fix electron_temperature lbc $T
fix_modify AtC fix electron_temperature lbc 20
fix_modify AtC fix electron_temperature rbc $T
fix_modify AtC fix electron_temperature rbc 20
fix_modify AtC fix electron_density lbc $n
fix_modify AtC fix electron_density lbc 3.999999999999999819e-06
fix_modify AtC fix electric_potential lbc 0.0
variable m equal $s*10
variable m equal 100*10
run $m
run 1000
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
ATC: WARNING: material: [vacuum] cannot find electron_phonon_exchange
ATC: WARNING: physics model: [drift-diffusion], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
ATC: WARNING: material: [vacuum] cannot find electron_flux
ATC: WARNING: physics model: [drift-diffusion], material: [vacuum] does not provide all interfaces for <electron_density> physics and will be treated as null
ATC: WARNING: material: [vacuum] cannot find electron_heat_capacity
ATC: WARNING: physics model: [drift-diffusion], material: [vacuum] does not provide all interfaces for <electron_temperature> physics and will be treated as null
Memory usage per processor = 0.432121 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
0 0 94.264519 12 94.264519 20
100 1.081003 94.267978 12.000392 94.299245 20.003477
200 2.097888 94.276498 12.001352 94.329947 20.006513
300 3.1146338 94.289291 12.002784 94.363814 20.009841
400 4.785805 94.306379 12.004683 94.403041 20.013675
500 6.0687158 94.328129 12.007084 94.449527 20.018196
600 7.0753219 94.355216 12.010055 94.505534 20.023614
700 8.7087669 94.388659 12.0137 94.573962 20.030199
800 9.7218289 94.429901 12.01817 94.65867 20.03831
900 10.742246 94.480951 12.023673 94.764998 20.048448
1000 11.837452 94.544631 12.030506 94.900724 20.061365
Loop time of 11.8385 on 4 procs for 1000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000854254 (0.00721588)
Outpt time (%) = 0.0268286 (0.226621)
Other time (%) = 11.8108 (99.7662)
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
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