191 lines
8.5 KiB
Plaintext
191 lines
8.5 KiB
Plaintext
LAMMPS (7 Jul 2009)
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#AtC Two temperature Coupling
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# DESCRIPTION:
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# no atoms and FE regions with periodic boundary conditions.
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# heating and then relaxation
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echo both
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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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# create atoms
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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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1 by 1 by 1 processor grid
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mass 1 39.95 # need to keep this
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# ID group atc PhysicsType ParameterFile
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fix AtC all atc two_temperature 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 fem create mesh 12 1 1 feRegion f p p
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# fix a temperature
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fix_modify AtC transfer initial temperature all 20.0
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#fix_modify AtC transfer initial electron_temperature all 30.0
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fix_modify AtC transfer 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 transfer output no_atomsFE 10 text
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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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Memory usage per processor = 0.412468 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 0.46597385 59.95972 20.00454 1.770575 21.52456
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40 0.93160486 59.97247 20.008795 1.7578608 21.370605
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60 1.368351 59.983888 20.012606 1.7464745 21.232182
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80 1.8008358 59.994113 20.016019 1.7362775 21.108216
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100 2.2340729 60.00327 20.019076 1.7271457 20.997198
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120 2.667372 60.01147 20.021814 1.7189676 20.897776
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140 3.101615 60.018815 20.024266 1.7116438 20.808739
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160 3.5347569 60.025391 20.026462 1.7050849 20.729002
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180 3.9713268 60.031281 20.028429 1.6992111 20.657594
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200 4.4060199 60.036556 20.030191 1.6939509 20.593644
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220 4.8383729 60.04128 20.031768 1.6892401 20.536374
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240 5.2700989 60.045511 20.033181 1.6850213 20.485086
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260 5.702713 60.049299 20.034447 1.6812432 20.439154
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280 6.1313 60.052692 20.035581 1.6778597 20.398021
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300 6.552902 60.05573 20.036596 1.6748297 20.361184
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320 6.978493 60.058451 20.037506 1.6721161 20.328194
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340 7.3976619 60.060888 20.03832 1.6696859 20.298651
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360 7.817637 60.063071 20.03905 1.6675096 20.272193
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380 8.227901 60.065025 20.039703 1.6655606 20.248499
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400 8.6359458 60.066775 20.040289 1.6638152 20.227279
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Loop time of 8.63894 on 1 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 (%) = 0.000214577 (0.00248383)
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Outpt time (%) = 0.0595214 (0.68899)
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Other time (%) = 8.5792 (99.3085)
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Nlocal: 0 ave 0 max 0 min
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Histogram: 1 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: 1 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: 1 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: 1 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 -12 12 -12 12
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fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -12 12 -12 12
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fix_modify AtC transfer fix electron_temperature lbc 20.
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fix_modify AtC transfer fix electron_temperature rbc 20.
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#fix_modify AtC extrinsic exchange off
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#fix_modify AtC transfer fix temperature lbc 20.
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#fix_modify AtC transfer fix temperature rbc 20.
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#fix_modify AtC extrinsic electron_integration lockstep
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#fix_modify AtC transfer source electron_temperature all 1000.0
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fix_modify AtC transfer source electron_temperature all 0.521981
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run 400
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Memory usage per processor = 0.412468 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 0.46465707 60.074057 20.042563 1.7526734 21.206964
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440 0.93380594 60.08642 20.046435 1.7697616 21.398727
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460 1.4028659 60.099602 20.050578 1.7726213 21.43082
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480 1.872489 60.112889 20.054768 1.7731138 21.436346
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500 2.341527 60.126162 20.058968 1.7732124 21.437452
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520 2.8146279 60.139402 20.063168 1.7732452 21.437821
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540 3.2863479 60.152606 20.067367 1.773267 21.438066
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560 3.7559209 60.165773 20.071564 1.7732869 21.438289
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580 4.2253721 60.178904 20.075757 1.7733063 21.438507
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600 4.696142 60.191997 20.079946 1.7733256 21.438723
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620 5.164628 60.205055 20.084131 1.7733447 21.438937
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640 5.633961 60.218075 20.08831 1.7733637 21.43915
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660 6.1026099 60.23106 20.092484 1.7733825 21.439362
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680 6.5716951 60.244008 20.096653 1.7734013 21.439572
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700 7.0413561 60.256919 20.100815 1.7734199 21.439781
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720 7.5101869 60.269795 20.10497 1.7734384 21.439989
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740 7.9797149 60.282635 20.109119 1.7734568 21.440195
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760 8.4487319 60.295439 20.11326 1.7734751 21.4404
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780 8.9184639 60.308207 20.117395 1.7734932 21.440604
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800 9.3883049 60.320939 20.121522 1.7735113 21.440807
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Loop time of 9.39129 on 1 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 (%) = 0.000202179 (0.00215284)
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Outpt time (%) = 0.0597332 (0.636049)
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Other time (%) = 9.33135 (99.3618)
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Nlocal: 0 ave 0 max 0 min
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Histogram: 1 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: 1 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: 1 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: 1 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 transfer remove_source electron_temperature all
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run 400
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Memory usage per processor = 0.412468 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 0.46552801 60.326208 20.123317 1.6666305 20.24139
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840 0.93443298 60.326191 20.123452 1.6491438 20.045155
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860 1.4037609 60.325301 20.123302 1.6462322 20.012481
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880 1.87309 60.324267 20.123096 1.6457454 20.007018
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900 2.341542 60.323212 20.122873 1.6456621 20.006083
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920 2.810395 60.322156 20.122641 1.6456459 20.005902
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940 3.279598 60.321102 20.122402 1.645641 20.005846
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960 3.7478158 60.320051 20.122158 1.645638 20.005813
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980 4.21626 60.319003 20.121908 1.6456354 20.005783
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1000 4.6847739 60.317957 20.121654 1.6456328 20.005754
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1020 5.1538019 60.316914 20.121396 1.6456303 20.005726
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1040 5.622643 60.315874 20.121135 1.6456279 20.005699
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1060 6.0918579 60.314837 20.120871 1.6456255 20.005672
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1080 6.561069 60.313803 20.120603 1.6456231 20.005645
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1100 7.0291269 60.312771 20.120334 1.6456208 20.005619
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1120 7.497472 60.311742 20.120061 1.6456185 20.005593
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1140 7.9661739 60.310716 20.119787 1.6456162 20.005568
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1160 8.4346058 60.309693 20.119511 1.645614 20.005543
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1180 8.9034901 60.308673 20.119234 1.6456118 20.005519
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1200 9.373548 60.307655 20.118954 1.6456097 20.005495
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Loop time of 9.37655 on 1 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 (%) = 0.000205755 (0.00219436)
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Outpt time (%) = 0.0598149 (0.637921)
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Other time (%) = 9.31653 (99.3599)
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Nlocal: 0 ave 0 max 0 min
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Histogram: 1 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: 1 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: 1 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: 1 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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