forked from lijiext/lammps
144 lines
5.4 KiB
Plaintext
144 lines
5.4 KiB
Plaintext
LAMMPS (30 Aug 2013)
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units metal
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variable E equal 10.0
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variable n0 equal 0.0001
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variable dn equal 2.0*${n0}
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variable dn equal 2.0*0.00010000000000000000479
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variable dt equal 0.0000001
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timestep ${dt}
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timestep 9.9999999999999995475e-08
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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 drift_diffusion Si_ddm.mat
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ATC: constructing drift_diffusion coupling with parameter file Si_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: 1 materials defined from Si_ddm.mat
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ATC: creating drift_diffusion extrinsic model
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ATC: 1 materials defined from Si_ddm.mat
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ATC: 1 materials defined from Si_ddm.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 mesh create_nodeset lbc -50.1 -49.9 -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 49.9 50.1 -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 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 0.00020000000000000000958 ${n0}
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fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.00020000000000000000958 0.00010000000000000000479
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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 0.00010000000000000000479
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fix_modify AtC fix electron_density rbc ${n0}
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fix_modify AtC fix electron_density rbc 0.00010000000000000000479
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fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1
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fix_modify AtC fix electric_potential all linear 0 0 0 10 0 0 1
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ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0)
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variable perm equal 0.06
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variable nD equal 1.0e-4
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fix_modify AtC source electric_potential all ${nD}
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fix_modify AtC source electric_potential all 0.00010000000000000000479
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variable s equal 10
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thermo $s
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thermo 10
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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 no_atoms_ddmFE $s text
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fix_modify AtC output no_atoms_ddmFE 10 text
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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fix_modify AtC extrinsic electron_integration implicit
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run 40
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Setting up run ...
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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 0.38734836 300 1.0987928e-07 300 0.011872454
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10 1.2 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454
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20 2.3 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453
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30 3.5 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354
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40 4.7 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471
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Loop time of 4.71853 on 4 procs for 40 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 (%) = 7.64728e-05 (0.00162069)
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Outpt time (%) = 0.0349189 (0.740038)
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Other time (%) = 4.68354 (99.2583)
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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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# 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 linear 0 0 0 $E 0 0 1
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fix_modify AtC fix electric_potential lbc linear 0 0 0 10 0 0 1
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ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0)
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fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1
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fix_modify AtC fix electric_potential rbc linear 0 0 0 10 0 0 1
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ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0)
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fix_modify AtC extrinsic electron_integration implicit 10
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run 40
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Setting up run ...
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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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40 0 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471
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50 6 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369
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60 12 0.38734967 300.00101 2.5636712 6.9867833e+09 0.01226417
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70 18 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759
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80 24 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742
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Loop time of 24.0846 on 4 procs for 40 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 (%) = 9.39369e-05 (0.000390029)
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Outpt time (%) = 0.0351821 (0.146077)
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Other time (%) = 24.0493 (99.8535)
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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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