5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
103 lines
3.6 KiB
Plaintext
103 lines
3.6 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_tet.mesh
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ATC: read 485 nodes
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ATC: read 1856 TET4 elements
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ATC: created nodeset 11 with 32 nodes
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ATC: created nodeset 12 with 32 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 mesh read gaussianIC2d_tet.exo
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fix_modify AtC mesh write parsed_gaussianIC2d_tet.mesh
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fix_modify AtC mesh output parsed_gaussianIC2d_tetMESH
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fix_modify AtC output gaussianIC2d_tetFE 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 = 32.4132 Mbytes
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Step Temp PotEng AtC[2] AtC[4]
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0 9.9496068 -3732.5766 20 21.692124
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10 9.9724484 -3732.6738 20.007206 21.687471
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20 9.9926238 -3732.757 20.013879 21.682923
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30 10.009028 -3732.8203 20.019195 21.678475
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40 10.02084 -3732.8482 20.022822 21.674117
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50 10.027595 -3732.8423 20.02456 21.669843
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60 10.029238 -3732.8013 20.024358 21.665645
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70 10.026101 -3732.7238 20.022321 21.661517
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80 10.018854 -3732.6191 20.018692 21.657452
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90 10.008439 -3732.4929 20.013835 21.653444
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100 9.995993 -3732.3576 20.008205 21.649488
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Loop time of 39.2372 on 4 procs for 100 steps with 2304 atoms
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Pair time (%) = 0.346431 (0.882915)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0216206 (0.0551023)
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Outpt time (%) = 0.0730078 (0.186068)
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Other time (%) = 38.7961 (98.8759)
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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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