204 lines
8.9 KiB
Plaintext
204 lines
8.9 KiB
Plaintext
LAMMPS (30 Aug 2013)
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#units real
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units metal
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atom_style atomic
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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 simRegion block -14 14 -3 3 -3 3
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region feRegion block -12 12 -3 3 -3 3
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# need to create atoms or lammps throws an error
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region mdRegion block -12 12 -3 3 -3 3
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boundary f p p
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create_box 1 mdRegion
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Created 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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mass 1 39.95 # need to keep this
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atom_modify sort 0 1
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region dummyRegion block -100 -99 -1 1 -1 1
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group dummy region dummyRegion
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0 atoms in group dummy
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# ID group atc PhysicsType ParameterFile
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fix AtC dummy atc two_temperature Cu_ttm.mat
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ATC: constructing two_temperature coupling with parameter file Cu_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: 1 materials defined from Cu_ttm.mat
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ATC: creating two_temperature extrinsic model
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ATC: 1 materials defined from Cu_ttm.mat
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timestep 0.002
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thermo 20
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 12 1 1 feRegion f p p
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ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements
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# fix a temperature
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fix_modify AtC initial temperature all 20.0
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#fix_modify AtC initial electron_temperature all 30.0
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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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# relaxation
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thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
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fix_modify AtC output no_atomsFE 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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#fix_modify AtC extrinsic electron_integration subcycle 100
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fix_modify AtC extrinsic electron_integration implicit
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run 400
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Setting up run ...
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Memory usage per processor = 0.432198 Mbytes
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Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
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0 0 59.94586 20 1.7847722 21.567177
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20 0.10221195 59.95972 20.00454 1.770575 21.52456
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40 0.198807 59.97247 20.008795 1.7578608 21.370605
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60 0.29154301 59.983888 20.012606 1.7464745 21.232182
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80 0.38095403 59.994113 20.016019 1.7362775 21.108216
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100 0.46991491 60.00327 20.019076 1.7271457 20.997198
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120 0.55882907 60.01147 20.021814 1.7189676 20.897776
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140 0.64751601 60.018815 20.024266 1.7116438 20.808739
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160 0.73612905 60.025391 20.026462 1.7050849 20.729002
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180 0.82337594 60.031281 20.028429 1.6992111 20.657594
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200 0.90954089 60.036556 20.030191 1.6939509 20.593644
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220 0.99553084 60.04128 20.031768 1.6892401 20.536374
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240 1.08147 60.045511 20.033181 1.6850213 20.485086
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260 1.166857 60.049299 20.034447 1.6812432 20.439154
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280 1.25155 60.052692 20.035581 1.6778597 20.398021
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300 1.3365269 60.05573 20.036596 1.6748297 20.361184
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320 1.4200161 60.058451 20.037506 1.6721161 20.328194
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340 1.502708 60.060888 20.03832 1.6696859 20.298651
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360 1.584657 60.063071 20.03905 1.6675096 20.272193
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380 1.66856 60.065025 20.039703 1.6655606 20.248499
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400 1.749352 60.066775 20.040289 1.6638152 20.227279
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Loop time of 1.75006 on 4 procs for 400 steps with 0 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000321686 (0.0183815)
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Outpt time (%) = 0.0182076 (1.0404)
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Other time (%) = 1.73153 (98.9412)
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Nlocal: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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# heating
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fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF
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ATC: created nodeset lbc with 1 nodes
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fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF
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ATC: created nodeset rbc with 1 nodes
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fix_modify AtC fix electron_temperature lbc 20.
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fix_modify AtC fix electron_temperature rbc 20.
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#fix_modify AtC extrinsic exchange off
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#fix_modify AtC fix temperature lbc 20.
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#fix_modify AtC fix temperature rbc 20.
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#fix_modify AtC extrinsic electron_integration lockstep
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#fix_modify AtC source electron_temperature all 1000.0
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fix_modify AtC source electron_temperature all 0.521981
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run 400
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Setting up run ...
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Memory usage per processor = 0.432198 Mbytes
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Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
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400 0 60.066775 20.040289 1.6638152 20.227279
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420 0.095464945 60.074057 20.042563 1.7526734 21.206964
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440 0.19152403 60.08642 20.046435 1.7697616 21.398727
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460 0.28779101 60.099602 20.050578 1.7726213 21.43082
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480 0.3835609 60.112889 20.054768 1.7731138 21.436346
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500 0.47901011 60.126162 20.058968 1.7732124 21.437452
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520 0.57428908 60.139402 20.063168 1.7732452 21.437821
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540 0.66970706 60.152606 20.067367 1.773267 21.438066
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560 0.76507902 60.165773 20.071564 1.7732869 21.438289
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580 0.86034012 60.178904 20.075757 1.7733063 21.438507
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600 0.95567799 60.191997 20.079946 1.7733256 21.438723
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620 1.05073 60.205055 20.084131 1.7733447 21.438937
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640 1.1457591 60.218075 20.08831 1.7733637 21.43915
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660 1.2408929 60.23106 20.092484 1.7733825 21.439362
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680 1.3361621 60.244008 20.096653 1.7734013 21.439572
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700 1.4312041 60.256919 20.100815 1.7734199 21.439781
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720 1.5261421 60.269795 20.10497 1.7734384 21.439989
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740 1.621491 60.282635 20.109119 1.7734568 21.440195
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760 1.7164299 60.295439 20.11326 1.7734751 21.4404
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780 1.8109391 60.308207 20.117395 1.7734932 21.440604
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800 1.9053011 60.320939 20.121522 1.7735113 21.440807
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Loop time of 1.906 on 4 procs for 400 steps with 0 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000302434 (0.0158675)
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Outpt time (%) = 0.0180404 (0.946505)
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Other time (%) = 1.88765 (99.0376)
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Nlocal: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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# relaxation
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fix_modify AtC remove_source electron_temperature all
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run 400
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Setting up run ...
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Memory usage per processor = 0.432198 Mbytes
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Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
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800 0 60.320939 20.121522 1.7735113 21.440807
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820 0.096750975 60.326208 20.123317 1.6666305 20.24139
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840 0.19421101 60.326191 20.123452 1.6491438 20.045155
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860 0.29054499 60.325301 20.123302 1.6462322 20.012481
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880 0.38666987 60.324267 20.123096 1.6457454 20.007018
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900 0.48296905 60.323212 20.122873 1.6456621 20.006083
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920 0.57928109 60.322156 20.122641 1.6456459 20.005902
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940 0.67532802 60.321102 20.122402 1.645641 20.005846
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960 0.77131391 60.320051 20.122158 1.645638 20.005813
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980 0.86685491 60.319003 20.121908 1.6456354 20.005783
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1000 0.96213293 60.317957 20.121654 1.6456328 20.005754
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1020 1.0567429 60.316914 20.121396 1.6456303 20.005726
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1040 1.1508939 60.315874 20.121135 1.6456279 20.005699
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1060 1.2453821 60.314837 20.120871 1.6456255 20.005672
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1080 1.339725 60.313803 20.120603 1.6456231 20.005645
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1100 1.433979 60.312771 20.120334 1.6456208 20.005619
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1120 1.5282619 60.311742 20.120061 1.6456185 20.005593
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1140 1.6224539 60.310716 20.119787 1.6456162 20.005568
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1160 1.761029 60.309693 20.119511 1.645614 20.005543
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1180 1.858799 60.308673 20.119234 1.6456118 20.005519
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1200 1.95327 60.307655 20.118954 1.6456097 20.005495
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Loop time of 1.95399 on 4 procs for 400 steps with 0 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000297368 (0.0152185)
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Outpt time (%) = 0.0181158 (0.927121)
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Other time (%) = 1.93557 (99.0577)
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Nlocal: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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