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lammps/examples/USER/atc/two_temperature/no_atoms.screen
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LAMMPS (14 Aug 2013)
#units real
units metal
atom_style atomic
lattice fcc 5.405 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 5.405 5.405 5.405
region simRegion block -14 14 -3 3 -3 3
region feRegion block -12 12 -3 3 -3 3
# need to create atoms or lammps throws an error
region mdRegion block -12 12 -3 3 -3 3
boundary f p p
create_box 1 mdRegion
Created orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215)
4 by 1 by 1 MPI processor grid
mass 1 39.95 # need to keep this
atom_modify sort 0 1
region dummyRegion block -100 -99 -1 1 -1 1
group dummy region dummyRegion
0 atoms in group dummy
# ID group atc PhysicsType ParameterFile
fix AtC dummy atc two_temperature Cu_ttm.mat
ATC: constructing two_temperature coupling with parameter file Cu_ttm.mat
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Cu_ttm.mat
ATC: creating two_temperature extrinsic model
ATC: 1 materials defined from Cu_ttm.mat
timestep 0.002
thermo 20
# ID part keywords nx ny nz region
fix_modify AtC mesh create 12 1 1 feRegion f p p
ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements
# fix a temperature
fix_modify AtC initial temperature all 20.0
#fix_modify AtC initial electron_temperature all 30.0
fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
# relaxation
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
fix_modify AtC output no_atomsFE 10 text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
#fix_modify AtC extrinsic electron_integration subcycle 100
fix_modify AtC extrinsic electron_integration implicit
run 400
Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
0 0 59.94586 20 1.7847722 21.567177
20 0.51286197 59.95972 20.00454 1.770575 21.52456
40 3.5349412 59.97247 20.008795 1.7578608 21.370605
60 5.626349 59.983888 20.012606 1.7464745 21.232182
80 5.8213 59.994113 20.016019 1.7362775 21.108216
100 6.004406 60.00327 20.019076 1.7271457 20.997198
120 6.1875122 60.01147 20.021814 1.7189676 20.897776
140 6.3812881 60.018815 20.024266 1.7116438 20.808739
160 7.63975 60.025391 20.026462 1.7050849 20.729002
180 8.937978 60.031281 20.028429 1.6992111 20.657594
200 9.1152291 60.036556 20.030191 1.6939509 20.593644
220 9.2659261 60.04128 20.031768 1.6892401 20.536374
240 9.351284 60.045511 20.033181 1.6850213 20.485086
260 9.5723131 60.049299 20.034447 1.6812432 20.439154
280 9.656342 60.052692 20.035581 1.6778597 20.398021
300 9.7407582 60.05573 20.036596 1.6748297 20.361184
320 9.8237951 60.058451 20.037506 1.6721161 20.328194
340 9.9057951 60.060888 20.03832 1.6696859 20.298651
360 9.9871891 60.063071 20.03905 1.6675096 20.272193
380 10.070899 60.065025 20.039703 1.6655606 20.248499
400 10.151502 60.066775 20.040289 1.6638152 20.227279
Loop time of 10.1472 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000468552 (0.00461755)
Outpt time (%) = 0.038277 (0.377217)
Other time (%) = 10.1085 (99.6182)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Neighbor list builds = 0
Dangerous builds = 0
# heating
fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF
ATC: created nodeset lbc with 1 nodes
fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF
ATC: created nodeset rbc with 1 nodes
fix_modify AtC fix electron_temperature lbc 20.
fix_modify AtC fix electron_temperature rbc 20.
#fix_modify AtC extrinsic exchange off
#fix_modify AtC fix temperature lbc 20.
#fix_modify AtC fix temperature rbc 20.
#fix_modify AtC extrinsic electron_integration lockstep
#fix_modify AtC source electron_temperature all 1000.0
fix_modify AtC source electron_temperature all 0.521981
run 400
Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
400 0 60.066775 20.040289 1.6638152 20.227279
420 0.09581995 60.074057 20.042563 1.7526734 21.206964
440 0.19161606 60.08642 20.046435 1.7697616 21.398727
460 0.28751802 60.099602 20.050578 1.7726213 21.43082
480 0.38343 60.112889 20.054768 1.7731138 21.436346
500 0.4793241 60.126162 20.058968 1.7732124 21.437452
520 0.57561994 60.139402 20.063168 1.7732452 21.437821
540 0.67192292 60.152606 20.067367 1.773267 21.438066
560 0.76804209 60.165773 20.071564 1.7732869 21.438289
580 0.86413407 60.178904 20.075757 1.7733063 21.438507
600 0.96042204 60.191997 20.079946 1.7733256 21.438723
620 1.0565081 60.205055 20.084131 1.7733447 21.438937
640 1.152534 60.218075 20.08831 1.7733637 21.43915
660 1.248451 60.23106 20.092484 1.7733825 21.439362
680 1.34378 60.244008 20.096653 1.7734013 21.439572
700 1.439183 60.256919 20.100815 1.7734199 21.439781
720 1.533103 60.269795 20.10497 1.7734384 21.439989
740 1.6269159 60.282635 20.109119 1.7734568 21.440195
760 1.720458 60.295439 20.11326 1.7734751 21.4404
780 1.8143139 60.308207 20.117395 1.7734932 21.440604
800 1.9079239 60.320939 20.121522 1.7735113 21.440807
Loop time of 1.90864 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000290334 (0.0152116)
Outpt time (%) = 0.0181738 (0.952187)
Other time (%) = 1.89018 (99.0326)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Neighbor list builds = 0
Dangerous builds = 0
# relaxation
fix_modify AtC remove_source electron_temperature all
run 400
Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
800 0 60.320939 20.121522 1.7735113 21.440807
820 0.094663858 60.326208 20.123317 1.6666305 20.24139
840 0.19028497 60.326191 20.123452 1.6491438 20.045155
860 0.28605103 60.325301 20.123302 1.6462322 20.012481
880 0.38183498 60.324267 20.123096 1.6457454 20.007018
900 0.47761798 60.323212 20.122873 1.6456621 20.006083
920 0.57323003 60.322156 20.122641 1.6456459 20.005902
940 0.66837287 60.321102 20.122402 1.645641 20.005846
960 0.76329494 60.320051 20.122158 1.645638 20.005813
980 0.85846591 60.319003 20.121908 1.6456354 20.005783
1000 0.95354199 60.317957 20.121654 1.6456328 20.005754
1020 1.0488029 60.316914 20.121396 1.6456303 20.005726
1040 1.144012 60.315874 20.121135 1.6456279 20.005699
1060 1.2391 60.314837 20.120871 1.6456255 20.005672
1080 1.3342969 60.313803 20.120603 1.6456231 20.005645
1100 1.429821 60.312771 20.120334 1.6456208 20.005619
1120 1.525784 60.311742 20.120061 1.6456185 20.005593
1140 1.6198239 60.310716 20.119787 1.6456162 20.005568
1160 1.713886 60.309693 20.119511 1.645614 20.005543
1180 1.8080029 60.308673 20.119234 1.6456118 20.005519
1200 1.9020278 60.307655 20.118954 1.6456097 20.005495
Loop time of 1.90272 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000293195 (0.0154092)
Outpt time (%) = 0.0181384 (0.953286)
Other time (%) = 1.88429 (99.0313)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Neighbor list builds = 0
Dangerous builds = 0
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