5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
146 lines
6.7 KiB
Plaintext
146 lines
6.7 KiB
Plaintext
LAMMPS (30 Aug 2013)
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units metal
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variable V equal 5000.0
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variable n0 equal 0.085
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variable dn equal 2.0*${n0}
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variable dn equal 2.0*0.085000000000000006106
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variable dt equal 0.0005
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variable s equal 10
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timestep ${dt}
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timestep 0.00050000000000000001041
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atom_style atomic
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lattice fcc 1.0
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Lattice spacing in x,y,z = 1 1 1
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region simRegion block -50 50 0 1 0 1
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boundary f p p
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create_box 1 simRegion
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Created orthogonal box = (-50 0 0) to (50 1 1)
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4 by 1 by 1 MPI processor grid
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mass 1 1.0 # need to keep this
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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 convective_drift_diffusion Cu_cddm.mat
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ATC: constructing convective_drift_diffusion coupling with parameter file Cu_cddm.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: 2 materials defined from Cu_cddm.mat
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ATC: creating convective_drift_diffusion extrinsic model
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ATC: 2 materials defined from Cu_cddm.mat
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ATC: 2 materials defined from Cu_cddm.mat
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ATC: 2 materials defined from Cu_cddm.mat
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 100 1 1 simRegion f p p
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ATC: created uniform mesh with 404 nodes, 101 unique nodes, and 100 elements
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fix_modify AtC material all Cu
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fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF
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ATC: created nodeset lbc with 1 nodes
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fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -INF INF -INF INF
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ATC: created nodeset rbc with 1 nodes
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# fix a temperature
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fix_modify AtC initial temperature all 300.0
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#fix_modify AtC initial electron_temperature all 300.0
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fix_modify AtC fix electron_temperature all 300.
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#fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300.
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fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0}
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fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.17000000000000001221 ${n0}
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fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.17000000000000001221 0.085000000000000006106
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#fix_modify AtC fix electron_density all ${n0}
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# isolate system:
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# diffusion: dn/dx = 0
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# drift : n = 0
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fix_modify AtC fix electron_density lbc ${n0}
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fix_modify AtC fix electron_density lbc 0.085000000000000006106
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fix_modify AtC fix electron_density rbc ${n0}
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fix_modify AtC fix electron_density rbc 0.085000000000000006106
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fix_modify AtC fix temperature lbc 300.0
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fix_modify AtC fix temperature rbc 300.0
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fix_modify AtC fix electron_temperature lbc 300.0
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fix_modify AtC fix electron_temperature rbc 300.0
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fix_modify AtC fix electric_potential all 0.
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fix_modify AtC extrinsic electron_integration implicit
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# electron velocity
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fix_modify AtC initial electron_velocity x all 0.
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#fix_modify AtC fix electron_velocity x all 0.
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fix_modify AtC initial electron_velocity y all 0.
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fix_modify AtC fix electron_velocity y all 0
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fix_modify AtC initial electron_velocity z all 0.
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fix_modify AtC fix electron_velocity z all 0.
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# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n
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thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5]
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thermo_modify format 1 %5i format 2 %7.2g
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fix_modify AtC output convective_pulseFE $s text binary
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fix_modify AtC output convective_pulseFE 10 text binary
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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thermo $s
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thermo 10
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#run 100
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# free electric field and allow shielding
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fix_modify AtC unfix electric_potential all
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fix_modify AtC fix electric_potential lbc -$V
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fix_modify AtC fix electric_potential lbc -5000
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fix_modify AtC fix electric_potential rbc 0
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fix_modify AtC source electric_potential all ${n0}
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fix_modify AtC source electric_potential all 0.085000000000000006106
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fix_modify AtC extrinsic electron_integration implicit 10
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run 100
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Setting up run ...
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ATC: WARNING: material: [vacuum] cannot find heat_flux
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ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
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ATC: WARNING: all initial conditions for electric_potential have not been defined and the undefined are assumed zero
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ATC: WARNING: material: [vacuum] cannot find electron_phonon_exchange
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ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
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ATC: WARNING: material: [vacuum] cannot find electron_flux
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ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for <electron_density> physics and will be treated as null
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ATC: WARNING: material: [cu] cannot find electron_recombination
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ATC: WARNING: physics model: [convection drift-diffusion], material: [cu] does not provide all interfaces for <electron_density> physics and will be treated as null
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ATC: WARNING: material: [vacuum] cannot find electron_drag_coefficient
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ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for <electron_velocity> physics and will be treated as null
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ATC: WARNING: material: [vacuum] cannot find electron_drag_power
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ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for <electron_temperature> physics and will be treated as null
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Memory usage per processor = 0.432198 Mbytes
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Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5]
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0 0 0.65909742 300 0.0054411845 300 10.091586
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10 3 0.65909742 300 0.0054411845 300 10.091586
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20 6 0.65909742 300 0.0054411845 300 10.091586
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30 9.1 0.65909742 300 0.0054411845 300 10.091586
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40 12 0.65909742 300 0.0054411845 300 10.091586
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50 15 0.65909742 300 0.0054411845 300 10.091586
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60 18 0.65909742 300 0.0054411845 300 10.091586
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70 21 0.65909742 300 0.0054411845 300 10.091586
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80 24 0.65909742 300 0.0054411845 300 10.091586
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90 27 0.65909742 300 0.0054411845 300 10.091586
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100 30 0.65909742 300 0.0054411845 300 10.091586
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Loop time of 30.1761 on 4 procs for 100 steps with 0 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000257969 (0.000854878)
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Outpt time (%) = 0.104831 (0.347397)
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Other time (%) = 30.071 (99.6517)
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Nlocal: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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