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lammps/examples/USER/atc/two_temperature/gaussianIC_ttm.screen
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LAMMPS (14 Aug 2013)
units real
atom_style atomic
# create domain
#lattice type reduced density rho* = 4*(sigma/a)^3,
# where N = 4 for fcc,
# s = 3.405 A (Wagner)
# a = 5.25 A (Ashcroft & Mermin, p. 70)
# to create restart :
# write_restart temp.bin
# then : restart2data temp.bin temp.init
#if {restart}
boundary f p p
pair_style lj/cut 13.5
read_data temp.init
Reading data file ...
orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215)
4 by 1 by 1 MPI processor grid
3456 atoms
3456 velocities
#endif
lattice fcc 5.405 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 5.405 5.405 5.405
region feRegion block -10 10 -3 3 -3 3
region mdRegion block -12 12 -3 3 -3 3
region mdInternal block -10 10 -3 3 -3 3
# create atoms, NOTE commented out for restart
#if !{restart}
#boundary f p p
#create_box 1 mdRegion
#create_atoms 1 region mdRegion
#mass 1 39.95
#pair_style lj/cut 13.5
#pair_coeff 1 1 .238 3.405 13.5
#velocity internal create 40 87287 mom yes loop geom
#endif
# specify interal/ghost atoms
group internal region mdInternal
2880 atoms in group internal
# do not define ghosts if outside fe region
#group ghost subtract all internal
neighbor 5. bin
neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc two_temperature Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
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
# ID part keywords nx ny nz region
fix_modify AtC mesh create 10 1 1 feRegion f p p
ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements
# fix a temperature
fix_modify AtC fix temperature all 20.0
fix_modify AtC initial temperature all 20.0
fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
# turn on thermostat
fix_modify AtC extrinsic exchange off
fix_modify AtC control thermal rescale 10
# equilibrate MD field
timestep 5.0
#timestep 0.1
thermo 10
#if !{restart}
#run 1000
#endif
# write restart file (for atoms)
#if !{restart}
#write_restart gaussianT0.dat
#endif
#output
fix_modify AtC output gaussianIC_ttmFE 10 text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
# change thermostat
fix_modify AtC unfix temperature all
fix_modify AtC unfix electron_temperature all
fix_modify AtC control thermal flux
fix_modify AtC extrinsic exchange on
fix_modify AtC extrinsic electron_integration explicit 10
# run with FE
thermo_style custom step temp pe f_AtC[2] f_AtC[4]
reset_timestep 0
run 400
Setting up run ...
Memory usage per processor = 57.2223 Mbytes
Step Temp PotEng AtC[2] AtC[4]
0 16.671491 -6505.7593 20 21.852118
10 16.677473 -6505.5427 20.002889 21.837729
20 16.576343 -6504.1927 19.867968 21.822852
30 16.542988 -6503.5347 19.830499 21.807341
40 16.606289 -6503.9099 19.949187 21.792289
50 16.657212 -6504.1497 20.064794 21.778216
60 16.632306 -6503.6285 20.04415 21.764548
70 16.575792 -6502.7759 19.922657 21.750393
80 16.582942 -6502.5564 19.85354 21.735697
90 16.619478 -6502.6712 19.841821 21.721009
100 16.61417 -6502.3556 19.821932 21.706419
110 16.630014 -6502.2516 19.867656 21.692093
120 16.693128 -6502.6546 19.982069 21.678641
130 16.690728 -6502.3949 19.998086 21.665838
140 16.614054 -6501.3545 19.912572 21.652659
150 16.610384 -6501.0503 19.92245 21.63913
160 16.722801 -6501.9756 20.080186 21.626412
170 16.770605 -6502.2507 20.171452 21.614843
180 16.650901 -6500.7763 20.054669 21.603093
190 16.541463 -6499.3809 19.906639 21.590191
200 16.645253 -6500.2037 19.963942 21.577114
210 16.869564 -6502.3 20.16097 21.565481
220 16.964432 -6503.0598 20.255544 21.55519
230 16.911666 -6502.3323 20.237187 21.545107
240 16.817088 -6501.156 20.182306 21.534699
250 16.768753 -6500.4538 20.137553 21.523975
260 16.815333 -6500.7346 20.155564 21.51332
270 16.910106 -6501.5013 20.223111 21.503193
280 16.977575 -6502.0376 20.291942 21.49369
290 16.956748 -6501.627 20.290033 21.484478
300 16.835354 -6500.2122 20.163353 21.474677
310 16.719943 -6498.8256 20.003858 21.463706
320 16.691075 -6498.3204 19.931873 21.451971
330 16.761802 -6498.8518 20.011315 21.440557
340 16.869104 -6499.7468 20.168181 21.430357
350 16.984625 -6500.7698 20.339225 21.421572
360 17.123663 -6502.0535 20.526715 21.414273
370 17.19682 -6502.6982 20.622354 21.408133
380 17.078663 -6501.3555 20.478377 21.401648
390 16.828211 -6498.6205 20.179895 21.393129
400 16.644766 -6496.5243 19.968603 21.3825
Loop time of 18.4436 on 4 procs for 400 steps with 3456 atoms
Pair time (%) = 3.74164 (20.2869)
Neigh time (%) = 1.71663 (9.30746)
Comm time (%) = 2.39567 (12.9891)
Outpt time (%) = 0.0720797 (0.390811)
Other time (%) = 10.5176 (57.0257)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 6741 ave 7924 max 5558 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 272943 ave 288483 max 257454 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 545886 ave 575873 max 515774 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 2183544
Ave neighs/atom = 631.812
Neighbor list builds = 40
Dangerous builds = 0
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