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LAMMPS (30 Aug 2013)
units real
atom_style atomic
variable L equal 12
variable l2 equal 6
variable l equal 4
variable w equal 2
lattice fcc 5.405 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 5.405 5.405 5.405
region mdInternal block -$l $l -$l $l -$w $w
region mdInternal block -4 $l -$l $l -$w $w
region mdInternal block -4 4 -$l $l -$w $w
region mdInternal block -4 4 -4 $l -$w $w
region mdInternal block -4 4 -4 4 -$w $w
region mdInternal block -4 4 -4 4 -2 $w
region mdInternal block -4 4 -4 4 -2 2
boundary f f f # p
pair_style lj/cut 13.5
read_data temp.init
Reading data file ...
orthogonal box = (-64.86 -64.86 -10.81) to (64.86 64.86 10.81)
2 by 2 by 1 MPI processor grid
2304 atoms
2304 velocities
fix ZWALLS all wall/reflect zlo EDGE zhi EDGE
mass 1 39.95
pair_coeff 1 1 .238 3.405 13.5
group internal region mdInternal
1024 atoms in group internal
fix AtC internal atc two_temperature Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
ATC: 2 materials defined from Ar_ttm.mat
fix_modify AtC mesh read gaussianIC2d_hex27_uniform.mesh
ATC: read 1323 nodes
ATC: read 100 HEX27 elements
ATC: created nodeset 11 with 63 nodes
ATC: created nodeset 12 with 63 nodes
ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive
fix_modify AtC output gaussianIC2d_hex27_uniformFE 10 full_text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify AtC initial temperature all 20.0
# NOTE this is only gaussian in x
fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
fix_modify AtC fix temperature 11 20.0
fix_modify AtC fix temperature 12 20.0
fix_modify AtC control thermal flux
fix_modify AtC extrinsic exchange on
fix_modify AtC extrinsic electron_integration explicit 10
thermo_style custom step temp pe f_AtC[2] f_AtC[4]
timestep 1.0
thermo 10
run 100
Setting up run ...
Memory usage per processor = 151.827 Mbytes
Step Temp PotEng AtC[2] AtC[4]
0 9.9496068 -3732.5766 20 21.562235
10 9.9699622 -3732.6743 20.007315 21.548252
20 9.9878746 -3732.7599 20.014881 21.535376
30 10.002549 -3732.8288 20.02203 21.523502
40 10.013448 -3732.8655 20.028514 21.512538
50 10.020357 -3732.8733 20.034158 21.502398
60 10.023429 -3732.8538 20.038874 21.493003
70 10.02316 -3732.8028 20.042672 21.484284
80 10.020335 -3732.7341 20.045647 21.476176
90 10.015946 -3732.6496 20.047969 21.468622
100 10.011086 -3732.5676 20.049857 21.461569
Loop time of 14.5262 on 4 procs for 100 steps with 2304 atoms
Pair time (%) = 0.342811 (2.35995)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0154111 (0.106092)
Outpt time (%) = 0.190833 (1.31372)
Other time (%) = 13.9771 (96.2202)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 720 ave 720 max 720 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 67354.5 ave 67632 max 66958 min
Histogram: 1 0 0 0 0 1 0 0 1 1
FullNghs: 134709 ave 134859 max 134422 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Total # of neighbors = 538836
Ave neighs/atom = 233.87
Neighbor list builds = 0
Dangerous builds = 0
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