100 lines
3.5 KiB
Plaintext
100 lines
3.5 KiB
Plaintext
LAMMPS (30 Aug 2013)
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units real
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atom_style atomic
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variable L equal 12
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variable l2 equal 6
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variable l equal 4
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variable w equal 2
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lattice fcc 5.405 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 5.405 5.405 5.405
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region mdInternal block -$l $l -$l $l -$w $w
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region mdInternal block -4 $l -$l $l -$w $w
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region mdInternal block -4 4 -$l $l -$w $w
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region mdInternal block -4 4 -4 $l -$w $w
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region mdInternal block -4 4 -4 4 -$w $w
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region mdInternal block -4 4 -4 4 -2 $w
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region mdInternal block -4 4 -4 4 -2 2
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boundary f f f # p
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pair_style lj/cut 13.5
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read_data temp.init
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Reading data file ...
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orthogonal box = (-64.86 -64.86 -10.81) to (64.86 64.86 10.81)
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2 by 2 by 1 MPI processor grid
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2304 atoms
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2304 velocities
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fix ZWALLS all wall/reflect zlo EDGE zhi EDGE
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mass 1 39.95
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pair_coeff 1 1 .238 3.405 13.5
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group internal region mdInternal
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1024 atoms in group internal
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fix AtC internal atc two_temperature Ar_ttm.mat
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ATC: constructing two_temperature coupling with parameter file Ar_ttm.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 Ar_ttm.mat
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ATC: creating two_temperature extrinsic model
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ATC: 2 materials defined from Ar_ttm.mat
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fix_modify AtC mesh read gaussianIC2d_hex27_uniform.mesh
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ATC: read 1323 nodes
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ATC: read 100 HEX27 elements
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ATC: created nodeset 11 with 63 nodes
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ATC: created nodeset 12 with 63 nodes
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ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive
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fix_modify AtC output gaussianIC2d_hex27_uniformFE 10 full_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 initial temperature all 20.0
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# NOTE this is only gaussian in x
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fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
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fix_modify AtC fix temperature 11 20.0
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fix_modify AtC fix temperature 12 20.0
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fix_modify AtC control thermal flux
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fix_modify AtC extrinsic exchange on
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fix_modify AtC extrinsic electron_integration explicit 10
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thermo_style custom step temp pe f_AtC[2] f_AtC[4]
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timestep 1.0
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thermo 10
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run 100
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Setting up run ...
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Memory usage per processor = 151.827 Mbytes
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Step Temp PotEng AtC[2] AtC[4]
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0 9.9496068 -3732.5766 20 21.562235
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10 9.9699622 -3732.6743 20.007315 21.548252
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20 9.9878746 -3732.7599 20.014881 21.535376
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30 10.002549 -3732.8288 20.02203 21.523502
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40 10.013448 -3732.8655 20.028514 21.512538
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50 10.020357 -3732.8733 20.034158 21.502398
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60 10.023429 -3732.8538 20.038874 21.493003
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70 10.02316 -3732.8028 20.042672 21.484284
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80 10.020335 -3732.7341 20.045647 21.476176
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90 10.015946 -3732.6496 20.047969 21.468622
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100 10.011086 -3732.5676 20.049857 21.461569
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Loop time of 14.5262 on 4 procs for 100 steps with 2304 atoms
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Pair time (%) = 0.342811 (2.35995)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0154111 (0.106092)
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Outpt time (%) = 0.190833 (1.31372)
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Other time (%) = 13.9771 (96.2202)
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Nlocal: 576 ave 576 max 576 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 720 ave 720 max 720 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 67354.5 ave 67632 max 66958 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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FullNghs: 134709 ave 134859 max 134422 min
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Histogram: 1 0 0 0 0 0 0 1 1 1
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Total # of neighbors = 538836
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Ave neighs/atom = 233.87
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Neighbor list builds = 0
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Dangerous builds = 0
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