a04f267b54
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
135 lines
5.4 KiB
Plaintext
135 lines
5.4 KiB
Plaintext
LAMMPS (24 Aug 2013)
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units real
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atom_style atomic
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boundary f p p
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# create domain
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#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
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pair_style lj/cut 13.5
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read_data uniform_heating.init
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Reading data file ...
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orthogonal box = (-43.24 -16.215 -16.215) to (43.24 16.215 16.215)
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4 by 1 by 1 MPI processor grid
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2304 atoms
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2304 velocities
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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 mdRegion block -8 8 -3 3 -3 3
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region mdInternal block -6 6 -3 3 -3 3
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group internal region mdInternal
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1728 atoms in group 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 6 1 1 mdInternal f p p
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ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements
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fix_modify AtC internal_quadrature on
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# fix a temperature
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fix_modify AtC initial temperature all 20.
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fix_modify AtC fix temperature all 20.
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fix_modify AtC initial electron_temperature all 20.
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fix_modify AtC fix electron_temperature all 20.
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# turn on thermostat
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fix_modify AtC control thermal rescale 10
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# output
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thermo_style custom step cpu pe etotal temp f_AtC[1] f_AtC[2]
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thermo 100
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log uniform_heating.log
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# make thermo output the correct temperature by removing ghost dof
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# variable xdof equal 3*count(ghost)
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# compute_modify thermo_temp extra ${xdof}
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# equilibrate MD field
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timestep 5
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run 400
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Setting up run ...
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Memory usage per processor = 52.5067 Mbytes
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Step CPU PotEng TotEng Temp AtC[1] AtC[2]
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0 0 -4406.6687 -4200.7544 29.995658 206.60693 20
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100 2.8438239 -4258.7421 -4155.7253 15.006513 206.60693 20
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200 4.753485 -4317.7651 -4214.7483 15.006513 206.60693 20
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300 6.1143401 -4308.7092 -4205.6924 15.006513 206.60693 20
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400 7.4910901 -4305.0489 -4202.0322 15.006513 206.60693 20
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Loop time of 7.4914 on 4 procs for 400 steps with 2304 atoms
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Pair time (%) = 2.53297 (33.8117)
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Neigh time (%) = 1.11307 (14.858)
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Comm time (%) = 1.14751 (15.3177)
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Outpt time (%) = 0.00149006 (0.0198902)
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Other time (%) = 2.69636 (35.9928)
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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: 5677 ave 6860 max 4494 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 177099 ave 193893 max 161681 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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FullNghs: 354198 ave 384150 max 324339 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 1416792
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Ave neighs/atom = 614.927
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Neighbor list builds = 40
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Dangerous builds = 0
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# change thermostat
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fix_modify AtC output uniform_heatingFE 100 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 unfix temperature all
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fix_modify AtC control thermal flux
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# fix boundary
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fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -INF INF -INF INF
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ATC: created nodeset lbc with 1 nodes
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fix_modify AtC fix temperature lbc 20.
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fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -INF INF -INF INF
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ATC: created nodeset rbc with 1 nodes
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fix_modify AtC fix temperature rbc 20.
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# add source
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#fix_modify AtC source temperature all 0.01
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fix_modify AtC source temperature all 6.3363e-10
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# run with FE
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reset_timestep 0
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run 1000
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Setting up run ...
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Memory usage per processor = 54.7588 Mbytes
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Step CPU PotEng TotEng Temp AtC[1] AtC[2]
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0 0 -4305.0489 -4202.0322 15.006513 206.60693 20
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100 1.5343108 -4284.0298 -4161.843 17.799025 245.0222 23.187441
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200 3.0329528 -4271.7421 -4126.3033 21.186144 291.62707 27.054401
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300 4.551013 -4252.1549 -4092.7431 23.221609 319.6337 29.378203
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400 6.0637488 -4243.1541 -4066.5034 25.732803 354.18694 32.245198
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500 7.588115 -4220.6621 -4038.0194 26.605675 366.20291 33.242203
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600 9.1019678 -4216.5541 -4017.5256 28.992598 399.04557 35.967267
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700 10.791688 -4214.2511 -3996.8158 31.673922 435.9421 39.028693
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800 12.306653 -4198.8979 -3978.4057 32.119215 442.05328 39.535758
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900 15.032845 -4186.3755 -3963.2872 32.4974 447.23922 39.966052
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1000 16.660335 -4182.9374 -3949.4046 34.018855 468.17471 41.703139
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Loop time of 16.6606 on 4 procs for 1000 steps with 2304 atoms
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Pair time (%) = 6.05064 (36.317)
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Neigh time (%) = 2.53237 (15.1997)
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Comm time (%) = 1.74134 (10.4518)
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Outpt time (%) = 0.00644922 (0.0387094)
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Other time (%) = 6.32982 (37.9927)
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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: 5677 ave 6860 max 4494 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 175875 ave 189472 max 162330 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 351750 ave 379061 max 324517 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 1407002
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Ave neighs/atom = 610.678
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Neighbor list builds = 100
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Dangerous builds = 0
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