forked from lijiext/lammps
108 lines
4.1 KiB
Plaintext
108 lines
4.1 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_hex20_uniform.mesh
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ATC: read 803 nodes
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ATC: read 100 HEX20 elements
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ATC: created nodeset 11 with 53 nodes
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ATC: created nodeset 12 with 53 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_hex20_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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DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875
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DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875
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DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875
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DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875
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DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875
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DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875
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DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875
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DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875
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Memory usage per processor = 115.483 Mbytes
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Step Temp PotEng AtC[2] AtC[4]
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0 9.9496068 -3732.5766 20 21.685336
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10 9.9699944 -3732.6743 20.008305 21.694995
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20 9.9879237 -3732.7594 20.015777 21.704833
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30 10.002475 -3732.8273 20.02158 21.714852
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40 10.013007 -3732.8613 20.025464 21.725057
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50 10.019238 -3732.8657 20.027325 21.735449
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60 10.021286 -3732.8402 20.027223 21.746031
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70 10.019648 -3732.7833 20.025372 21.756808
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80 10.015134 -3732.7051 20.022115 21.767782
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90 10.008795 -3732.612 20.017899 21.778957
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100 10.001827 -3732.5177 20.013234 21.790338
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Loop time of 11.401 on 4 procs for 100 steps with 2304 atoms
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Pair time (%) = 0.342919 (3.0078)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0145571 (0.127682)
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Outpt time (%) = 0.116064 (1.01801)
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Other time (%) = 10.9275 (95.8465)
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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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