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a04f267b54496befccb9082f31f01ff8f33e0e0c
lammps/examples/USER/atc/two_temperature/no_atoms.screen
jzimmer a04f267b54 ATC version 2.0, date: Aug22 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-22 23:31:13 +00:00

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LAMMPS (24 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: version 2.0
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 0.21672893 59.95972 20.00454 1.770575 21.52456
40 0.43919897 59.97247 20.008795 1.7578608 21.370605
60 0.53408194 59.983888 20.012606 1.7464745 21.232182
80 0.62097001 59.994113 20.016019 1.7362775 21.108216
100 0.70748687 60.00327 20.019076 1.7271457 20.997198
120 0.80425286 60.01147 20.021814 1.7189676 20.897776
140 0.89065695 60.018815 20.024266 1.7116438 20.808739
160 0.97753191 60.025391 20.026462 1.7050849 20.729002
180 1.0638988 60.031281 20.028429 1.6992111 20.657594
200 1.1503758 60.036556 20.030191 1.6939509 20.593644
220 1.29213 60.04128 20.031768 1.6892401 20.536374
240 2.5613449 60.045511 20.033181 1.6850213 20.485086
260 2.7046199 60.049299 20.034447 1.6812432 20.439154
280 2.7889409 60.052692 20.035581 1.6778597 20.398021
300 2.8733959 60.05573 20.036596 1.6748297 20.361184
320 2.9569099 60.058451 20.037506 1.6721161 20.328194
340 3.039948 60.060888 20.03832 1.6696859 20.298651
360 3.1222 60.063071 20.03905 1.6675096 20.272193
380 3.2058489 60.065025 20.039703 1.6655606 20.248499
400 3.286515 60.066775 20.040289 1.6638152 20.227279
Loop time of 3.28723 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000370324 (0.0112655)
Outpt time (%) = 0.0192412 (0.585331)
Other time (%) = 3.26761 (99.4034)
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 0.094398975 60.074057 20.042563 1.7526734 21.206964
440 0.18896198 60.08642 20.046435 1.7697616 21.398727
460 0.2839601 60.099602 20.050578 1.7726213 21.43082
480 0.378968 60.112889 20.054768 1.7731138 21.436346
500 0.47374201 60.126162 20.058968 1.7732124 21.437452
520 0.56813097 60.139402 20.063168 1.7732452 21.437821
540 0.66245413 60.152606 20.067367 1.773267 21.438066
560 0.75669718 60.165773 20.071564 1.7732869 21.438289
580 0.85141897 60.178904 20.075757 1.7733063 21.438507
600 0.94680715 60.191997 20.079946 1.7733256 21.438723
620 1.041806 60.205055 20.084131 1.7733447 21.438937
640 1.136368 60.218075 20.08831 1.7733637 21.43915
660 1.2311029 60.23106 20.092484 1.7733825 21.439362
680 1.345823 60.244008 20.096653 1.7734013 21.439572
700 1.53423 60.256919 20.100815 1.7734199 21.439781
720 2.0052781 60.269795 20.10497 1.7734384 21.439989
740 2.0997751 60.282635 20.109119 1.7734568 21.440195
760 2.194618 60.295439 20.11326 1.7734751 21.4404
780 2.2894011 60.308207 20.117395 1.7734932 21.440604
800 2.384608 60.320939 20.121522 1.7735113 21.440807
Loop time of 2.38533 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000333786 (0.0139933)
Outpt time (%) = 0.0292544 (1.22643)
Other time (%) = 2.35574 (98.7596)
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 0.094553947 60.326208 20.123317 1.6666305 20.24139
840 0.18939185 60.326191 20.123452 1.6491438 20.045155
860 0.28435683 60.325301 20.123302 1.6462322 20.012481
880 0.37931991 60.324267 20.123096 1.6457454 20.007018
900 0.47424889 60.323212 20.122873 1.6456621 20.006083
920 0.56907797 60.322156 20.122641 1.6456459 20.005902
940 0.66369987 60.321102 20.122402 1.645641 20.005846
960 0.75868583 60.320051 20.122158 1.645638 20.005813
980 0.85378599 60.319003 20.121908 1.6456354 20.005783
1000 0.94844198 60.317957 20.121654 1.6456328 20.005754
1020 1.0428619 60.316914 20.121396 1.6456303 20.005726
1040 1.1369109 60.315874 20.121135 1.6456279 20.005699
1060 1.230839 60.314837 20.120871 1.6456255 20.005672
1080 1.324636 60.313803 20.120603 1.6456231 20.005645
1100 1.4191129 60.312771 20.120334 1.6456208 20.005619
1120 1.5130708 60.311742 20.120061 1.6456185 20.005593
1140 1.6070728 60.310716 20.119787 1.6456162 20.005568
1160 1.701164 60.309693 20.119511 1.645614 20.005543
1180 1.7951388 60.308673 20.119234 1.6456118 20.005519
1200 1.8894219 60.307655 20.118954 1.6456097 20.005495
Loop time of 1.89014 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000364244 (0.0192707)
Outpt time (%) = 0.0191811 (1.0148)
Other time (%) = 1.87059 (98.9659)
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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