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lammps/examples/USER/atc/drift_diffusion/convective_pulse.screen
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LAMMPS (24 Aug 2013)
units metal
variable V equal 5000.0
variable n0 equal 0.085
variable dn equal 2.0*${n0}
variable dn equal 2.0*0.085000000000000006106
variable dt equal 0.0005
variable s equal 10
timestep ${dt}
timestep 0.00050000000000000001041
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 convective_drift_diffusion Cu_cddm.mat
ATC: constructing convective_drift_diffusion coupling with parameter file Cu_cddm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Cu_cddm.mat
ATC: creating convective_drift_diffusion extrinsic model
ATC: 2 materials defined from Cu_cddm.mat
ATC: 2 materials defined from Cu_cddm.mat
ATC: 2 materials defined from Cu_cddm.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 material all Cu
fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF
ATC: created nodeset lbc with 1 nodes
fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -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 fix electron_temperature all 300.
#fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300.
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 0.17000000000000001221 ${n0}
fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.17000000000000001221 0.085000000000000006106
#fix_modify AtC fix electron_density all ${n0}
# isolate system:
# diffusion: dn/dx = 0
# drift : n = 0
fix_modify AtC fix electron_density lbc ${n0}
fix_modify AtC fix electron_density lbc 0.085000000000000006106
fix_modify AtC fix electron_density rbc ${n0}
fix_modify AtC fix electron_density rbc 0.085000000000000006106
fix_modify AtC fix temperature lbc 300.0
fix_modify AtC fix temperature rbc 300.0
fix_modify AtC fix electron_temperature lbc 300.0
fix_modify AtC fix electron_temperature rbc 300.0
fix_modify AtC fix electric_potential all 0.
fix_modify AtC extrinsic electron_integration implicit
# electron velocity
fix_modify AtC initial electron_velocity x all 0.
#fix_modify AtC fix electron_velocity x all 0.
fix_modify AtC initial electron_velocity y all 0.
fix_modify AtC fix electron_velocity y all 0
fix_modify AtC initial electron_velocity z all 0.
fix_modify AtC fix electron_velocity z all 0.
# 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 convective_pulseFE $s text binary
fix_modify AtC output convective_pulseFE 10 text binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
thermo $s
thermo 10
#run 100
# free electric field and allow shielding
fix_modify AtC unfix electric_potential all
fix_modify AtC fix electric_potential lbc -$V
fix_modify AtC fix electric_potential lbc -5000
fix_modify AtC fix electric_potential rbc 0
fix_modify AtC source electric_potential all ${n0}
fix_modify AtC source electric_potential all 0.085000000000000006106
fix_modify AtC extrinsic electron_integration implicit 10
run 100
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: all initial conditions for electric_potential have not been defined and the undefined are assumed zero
ATC: WARNING: material: [vacuum] cannot find electron_phonon_exchange
ATC: WARNING: physics model: [convection 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: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for <electron_density> physics and will be treated as null
ATC: WARNING: material: [cu] cannot find electron_recombination
ATC: WARNING: physics model: [convection drift-diffusion], material: [cu] does not provide all interfaces for <electron_density> physics and will be treated as null
ATC: WARNING: material: [vacuum] cannot find electron_drag_coefficient
ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for <electron_velocity> physics and will be treated as null
ATC: WARNING: material: [vacuum] cannot find electron_drag_power
ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for <electron_temperature> physics and will be treated as null
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5]
0 0 0.65909742 300 0.0054411845 300 10.091586
10 4.2 0.65909742 300 0.0054411845 300 10.091586
20 7.3 0.65909742 300 0.0054411845 300 10.091586
30 10 0.65909742 300 0.0054411845 300 10.091586
40 13 0.65909742 300 0.0054411845 300 10.091586
50 16 0.65909742 300 0.0054411845 300 10.091586
60 20 0.65909742 300 0.0054411845 300 10.091586
70 24 0.65909742 300 0.0054411845 300 10.091586
80 27 0.65909742 300 0.0054411845 300 10.091586
90 30 0.65909742 300 0.0054411845 300 10.091586
100 33 0.65909742 300 0.0054411845 300 10.091586
Loop time of 33.0967 on 4 procs for 100 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000218093 (0.000658959)
Outpt time (%) = 0.13113 (0.396202)
Other time (%) = 32.9653 (99.6031)
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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