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lammps/examples/USER/atc/two_temperature/uniform_heating.screen
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LAMMPS (14 Aug 2013)
units real
atom_style atomic
boundary f p p
# create domain
#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)
pair_style lj/cut 13.5
read_data uniform_heating_init.data
Reading data file ...
orthogonal box = (-43.24 -16.215 -16.215) to (43.24 16.215 16.215)
4 by 1 by 1 MPI processor grid
2304 atoms
2304 velocities
lattice fcc 5.405 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 5.405 5.405 5.405
region mdRegion block -8 8 -3 3 -3 3
region mdInternal block -6 6 -3 3 -3 3
group internal region mdInternal
1728 atoms in group 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 6 1 1 mdInternal f p p
ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements
fix_modify AtC internal_quadrature on
# fix a temperature
fix_modify AtC initial temperature all 20.
fix_modify AtC fix temperature all 20.
fix_modify AtC initial electron_temperature all 20.
fix_modify AtC fix electron_temperature all 20.
# turn on thermostat
fix_modify AtC control thermal rescale 10
# output
thermo_style custom step cpu pe etotal temp f_AtC[1] f_AtC[2]
thermo 100
log uniform_heating.log
# make thermo output the correct temperature by removing ghost dof
# variable xdof equal 3*count(ghost)
# compute_modify thermo_temp extra ${xdof}
# equilibrate MD field
timestep 5
run 400
Setting up run ...
Memory usage per processor = 52.5067 Mbytes
Step CPU PotEng TotEng Temp AtC[1] AtC[2]
0 0 -4406.6687 -4200.7544 29.995658 206.60693 20
100 7.4800179 -4258.7421 -4155.7253 15.006513 206.60693 20
200 10.47899 -4317.7651 -4214.7483 15.006513 206.60693 20
300 12.109694 -4308.7092 -4205.6924 15.006513 206.60693 20
400 13.610023 -4305.0489 -4202.0322 15.006513 206.60693 20
Loop time of 13.6154 on 4 procs for 400 steps with 2304 atoms
Pair time (%) = 2.90979 (21.3713)
Neigh time (%) = 1.344 (9.87119)
Comm time (%) = 2.62009 (19.2435)
Outpt time (%) = 0.0412001 (0.302599)
Other time (%) = 6.70033 (49.2114)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5677 ave 6860 max 4494 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 177099 ave 193893 max 161681 min
Histogram: 2 0 0 0 0 0 0 0 1 1
FullNghs: 354198 ave 384150 max 324339 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 1416792
Ave neighs/atom = 614.927
Neighbor list builds = 40
Dangerous builds = 0
# change thermostat
fix_modify AtC output uniform_heatingFE 100 text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify AtC unfix temperature all
fix_modify AtC control thermal flux
# fix boundary
fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -INF INF -INF INF
ATC: created nodeset lbc with 1 nodes
fix_modify AtC fix temperature lbc 20.
fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -INF INF -INF INF
ATC: created nodeset rbc with 1 nodes
fix_modify AtC fix temperature rbc 20.
# add source
#fix_modify AtC source temperature all 0.01
fix_modify AtC source temperature all 6.3363e-10
# run with FE
reset_timestep 0
run 1000
Setting up run ...
Memory usage per processor = 54.7588 Mbytes
Step CPU PotEng TotEng Temp AtC[1] AtC[2]
0 0 -4305.0489 -4202.0322 15.006513 206.60693 20
100 1.581583 -4284.0298 -4161.843 17.799025 245.0222 23.187441
200 3.199868 -4271.7421 -4126.3033 21.186144 291.62707 27.054401
300 4.951031 -4252.1549 -4092.7431 23.221609 319.6337 29.378203
400 6.5261829 -4243.1541 -4066.5034 25.732803 354.18694 32.245198
500 8.1686139 -4220.6621 -4038.0194 26.605675 366.20291 33.242203
600 9.6777399 -4216.5541 -4017.5256 28.992598 399.04557 35.967267
700 12.2501 -4214.2511 -3996.8158 31.673922 435.9421 39.028693
800 14.206697 -4198.8979 -3978.4057 32.119215 442.05328 39.535758
900 15.72 -4186.3755 -3963.2872 32.4974 447.23922 39.966052
1000 24.377633 -4182.9374 -3949.4046 34.018855 468.17471 41.703139
Loop time of 24.3779 on 4 procs for 1000 steps with 2304 atoms
Pair time (%) = 6.42443 (26.3535)
Neigh time (%) = 2.68509 (11.0145)
Comm time (%) = 2.88995 (11.8548)
Outpt time (%) = 0.00563473 (0.0231141)
Other time (%) = 12.3728 (50.7541)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5677 ave 6860 max 4494 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 175875 ave 189472 max 162330 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 351750 ave 379061 max 324517 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 1407002
Ave neighs/atom = 610.678
Neighbor list builds = 100
Dangerous builds = 0
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