a04f267b54
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
170 lines
6.1 KiB
Plaintext
170 lines
6.1 KiB
Plaintext
LAMMPS (24 Aug 2013)
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units real
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atom_style atomic
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# create domain
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#lattice type reduced density rho* = 4*(sigma/a)^3,
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# where N = 4 for fcc,
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# s = 3.405 A (Wagner)
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# a = 5.25 A (Ashcroft & Mermin, p. 70)
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# to create restart :
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# write_restart temp.bin
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# then : restart2data temp.bin temp.init
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#if {restart}
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boundary f p 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 -16.215 -16.215) to (64.86 16.215 16.215)
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4 by 1 by 1 MPI processor grid
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3456 atoms
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3456 velocities
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#endif
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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 feRegion block -10 10 -3 3 -3 3
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region mdRegion block -12 12 -3 3 -3 3
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region mdInternal block -10 10 -3 3 -3 3
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# create atoms, NOTE commented out for restart
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#if !{restart}
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#boundary f p p
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#create_box 1 mdRegion
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#create_atoms 1 region mdRegion
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#mass 1 39.95
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#pair_style lj/cut 13.5
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#pair_coeff 1 1 .238 3.405 13.5
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#velocity internal create 40 87287 mom yes loop geom
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#endif
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# specify interal/ghost atoms
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group internal region mdInternal
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2880 atoms in group internal
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# do not define ghosts if outside fe region
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#group ghost subtract all internal
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neighbor 5. bin
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neigh_modify every 10 delay 0 check no
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# ID group atc PhysicsType ParameterFile
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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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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 10 1 1 feRegion f p p
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ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements
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# fix a temperature
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fix_modify AtC fix temperature all 20.0
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fix_modify AtC initial temperature all 20.0
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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 electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
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# turn on thermostat
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fix_modify AtC extrinsic exchange off
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fix_modify AtC control thermal rescale 10
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# equilibrate MD field
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timestep 5.0
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#timestep 0.1
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thermo 10
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#if !{restart}
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#run 1000
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#endif
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# write restart file (for atoms)
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#if !{restart}
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#write_restart gaussianT0.dat
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#endif
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#output
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fix_modify AtC output gaussianIC_ttmFE 10 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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# change thermostat
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fix_modify AtC unfix temperature all
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fix_modify AtC unfix electron_temperature all
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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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# run with FE
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thermo_style custom step temp pe f_AtC[2] f_AtC[4]
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reset_timestep 0
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run 400
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Setting up run ...
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Memory usage per processor = 57.2223 Mbytes
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Step Temp PotEng AtC[2] AtC[4]
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0 16.671491 -6505.7593 20 21.852118
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10 16.677473 -6505.5427 20.002889 21.837729
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20 16.576343 -6504.1927 19.867968 21.822852
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30 16.542988 -6503.5347 19.830499 21.807341
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40 16.606289 -6503.9099 19.949187 21.792289
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50 16.657212 -6504.1497 20.064794 21.778216
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60 16.632306 -6503.6285 20.04415 21.764548
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70 16.575792 -6502.7759 19.922657 21.750393
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80 16.582942 -6502.5564 19.85354 21.735697
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90 16.619478 -6502.6712 19.841821 21.721009
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100 16.61417 -6502.3556 19.821932 21.706419
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110 16.630014 -6502.2516 19.867656 21.692093
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120 16.693128 -6502.6546 19.982069 21.678641
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130 16.690728 -6502.3949 19.998086 21.665838
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140 16.614054 -6501.3545 19.912572 21.652659
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150 16.610384 -6501.0503 19.92245 21.63913
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160 16.722801 -6501.9756 20.080186 21.626412
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170 16.770605 -6502.2507 20.171452 21.614843
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180 16.650901 -6500.7763 20.054669 21.603093
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190 16.541463 -6499.3809 19.906639 21.590191
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200 16.645253 -6500.2037 19.963942 21.577114
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210 16.869564 -6502.3 20.16097 21.565481
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220 16.964432 -6503.0598 20.255544 21.55519
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230 16.911666 -6502.3323 20.237187 21.545107
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240 16.817088 -6501.156 20.182306 21.534699
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250 16.768753 -6500.4538 20.137553 21.523975
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260 16.815333 -6500.7346 20.155564 21.51332
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270 16.910106 -6501.5013 20.223111 21.503193
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280 16.977575 -6502.0376 20.291942 21.49369
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290 16.956748 -6501.627 20.290033 21.484478
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300 16.835354 -6500.2122 20.163353 21.474677
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310 16.719943 -6498.8256 20.003858 21.463706
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320 16.691075 -6498.3204 19.931873 21.451971
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330 16.761802 -6498.8518 20.011315 21.440557
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340 16.869104 -6499.7468 20.168181 21.430357
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350 16.984625 -6500.7698 20.339225 21.421572
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360 17.123663 -6502.0535 20.526715 21.414273
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370 17.19682 -6502.6982 20.622354 21.408133
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380 17.078663 -6501.3555 20.478377 21.401648
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390 16.828211 -6498.6205 20.179895 21.393129
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400 16.644766 -6496.5243 19.968603 21.3825
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Loop time of 12.4544 on 4 procs for 400 steps with 3456 atoms
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Pair time (%) = 3.86317 (31.0185)
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Neigh time (%) = 1.69422 (13.6034)
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Comm time (%) = 1.2364 (9.92742)
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Outpt time (%) = 0.0159944 (0.128423)
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Other time (%) = 5.64463 (45.3223)
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Nlocal: 864 ave 864 max 864 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6741 ave 7924 max 5558 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 272943 ave 288483 max 257454 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 545886 ave 575873 max 515774 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 2183544
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Ave neighs/atom = 631.812
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Neighbor list builds = 40
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Dangerous builds = 0
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