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lammps/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen
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LAMMPS (24 Aug 2013)
units metal
variable E equal 10.0
variable n0 equal 0.0001
variable dn equal 2.0*${n0}
variable dn equal 2.0*0.00010000000000000000479
variable dt equal 0.0000001
timestep ${dt}
timestep 9.9999999999999995475e-08
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 drift_diffusion Si_ddm.mat
ATC: constructing drift_diffusion coupling with parameter file Si_ddm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Si_ddm.mat
ATC: creating drift_diffusion extrinsic model
ATC: 1 materials defined from Si_ddm.mat
ATC: 1 materials defined from Si_ddm.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 mesh create_nodeset lbc -50.1 -49.9 -INF INF -INF INF
ATC: created nodeset lbc with 1 nodes
fix_modify AtC mesh create_nodeset rbc 49.9 50.1 -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 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 0.00020000000000000000958 ${n0}
fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.00020000000000000000958 0.00010000000000000000479
# isolate system:
# diffusion: dn/dx = 0
# drift : n = 0
fix_modify AtC fix electron_density lbc ${n0}
fix_modify AtC fix electron_density lbc 0.00010000000000000000479
fix_modify AtC fix electron_density rbc ${n0}
fix_modify AtC fix electron_density rbc 0.00010000000000000000479
fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1
fix_modify AtC fix electric_potential all linear 0 0 0 10 0 0 1
ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0)
variable perm equal 0.06
variable nD equal 1.0e-4
fix_modify AtC source electric_potential all ${nD}
fix_modify AtC source electric_potential all 0.00010000000000000000479
variable s equal 10
thermo $s
thermo 10
# 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 no_atoms_ddmFE $s text
fix_modify AtC output no_atoms_ddmFE 10 text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify AtC extrinsic electron_integration implicit
run 40
Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5]
0 0 0.38734836 300 1.0987928e-07 300 0.011872454
10 1.2 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454
20 2.3 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453
30 3.5 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354
40 4.8 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471
Loop time of 4.76394 on 4 procs for 40 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 5.8949e-05 (0.0012374)
Outpt time (%) = 0.0348505 (0.731547)
Other time (%) = 4.72903 (99.2672)
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
# free electric field and allow shielding
fix_modify AtC unfix electric_potential all
fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1
fix_modify AtC fix electric_potential lbc linear 0 0 0 10 0 0 1
ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0)
fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1
fix_modify AtC fix electric_potential rbc linear 0 0 0 10 0 0 1
ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0)
fix_modify AtC extrinsic electron_integration implicit 10
run 40
Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5]
40 0 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471
50 6 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369
60 14 0.38734967 300.00101 2.5636712 6.9867833e+09 0.01226417
70 20 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759
80 26 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742
Loop time of 25.9575 on 4 procs for 40 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 9.72152e-05 (0.000374517)
Outpt time (%) = 0.0571182 (0.220045)
Other time (%) = 25.9003 (99.7796)
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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