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ATC version 2.0, date: Aug21

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10639 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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rjones
2013-08-21 23:06:11 +00:00
parent d77ab2f96a
commit b22a8a7b61
91 changed files with 4603 additions and 4673 deletions
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51
examples/USER/atc/fluids/opp_force.screen
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@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
variable E equal 20.0
variable nx equal 16
@ -47,6 +47,7 @@ neighbor 2. bin
###########################################################################
fix ATC real atc species_electrostatic Ar_species.mat
ATC: constructing electrostatic species coupling with parameter file Ar_species.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: WARNING: material units real do not match lammps
ATC: 1 materials defined from Ar_species.mat
@ -110,36 +111,36 @@ Setting up run ...
Memory usage per processor = 50.4595 Mbytes
Step TotEng Temp Press PotEng Fn Fp
0 13699.992 0 12453927 13699.992 880.49388 -880.49388
100 20040.817 16252.426 16202859 18832.862 423.97919 -423.97919
200 20169.984 13829.994 16359769 19142.076 -1134.6292 1134.6292
300 15287.67 9016.4656 13166399 14617.525 468.63207 -468.63207
400 20617.507 12729.152 16757508 19671.418 -1247.489 1247.489
500 17500.547 14981.89 14448672 16387.025 -214.58965 214.58965
600 16365.011 13836.901 13712389 15336.589 933.06997 -933.06997
700 21830.838 6644.0674 17834210 21337.021 -591.66886 591.66886
800 16617.582 10242.991 14041573 15856.276 203.78451 -203.78451
900 17427.331 10454.594 14592379 16650.298 -1704.6656 1704.6656
1000 19974.392 10682.026 16367773 19180.455 -1384.2794 1384.2794
Loop time of 34.9835 on 4 procs for 1000 steps with 576 atoms
100 18516.206 19920.46 14980264 17035.627 -29.468216 29.468216
200 18590.499 18996.496 15042503 17178.592 74.632418 -74.632418
300 16986.906 22207.446 13773775 15336.347 213.36855 -213.36855
400 17031.316 20483.897 13881842 15508.858 -1030.06 1030.06
500 18393.547 13569.054 15141293 17385.033 -881.32991 881.32991
600 17629.245 22129.326 14228700 15984.492 297.77405 -297.77405
700 17374.698 17398.728 14252085 16081.545 -1458.7112 1458.7112
800 17805.47 15491.378 14643513 16654.08 2644.7457 -2644.7457
900 20614.308 23711.81 16239209 18851.938 218.5282 -218.5282
1000 22067.741 26242.181 17175599 20117.302 -752.00587 752.00587
Loop time of 3.63361 on 4 procs for 1000 steps with 576 atoms
Pair time (%) = 2.17131 (6.20667)
Bond time (%) = 0.0027945 (0.00798806)
Neigh time (%) = 0.0782308 (0.223622)
Comm time (%) = 3.05527 (8.73344)
Outpt time (%) = 0.0930898 (0.266096)
Other time (%) = 29.5828 (84.5622)
Pair time (%) = 1.38237 (38.0439)
Bond time (%) = 0.000235617 (0.00648437)
Neigh time (%) = 0.0341454 (0.939708)
Comm time (%) = 0.147869 (4.06947)
Outpt time (%) = 0.0093652 (0.257738)
Other time (%) = 2.05963 (56.6827)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 3177 ave 3258 max 3096 min
Nghost: 3096 ave 3096 max 3096 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 30906 ave 31490 max 30319 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 30681 ave 31973 max 29028 min
Histogram: 1 0 0 1 0 0 0 0 0 2
FullNghs: 61362 ave 63684 max 59040 min
FullNghs: 61812 ave 62964 max 60660 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 245448
Ave neighs/atom = 426.125
Total # of neighbors = 247248
Ave neighs/atom = 429.25
Ave special neighs/atom = 0
Neighbor list builds = 12
Neighbor list builds = 7
Dangerous builds = 0