Concurrent Atomistic-Continuum (CAC) Simulator PI: Prof. David L. McDowell (Georgia Tech) Contact: david.mcdowell@me.gatech.edu Version: 1.0 There are 110 elements 880 nodes 180154 atoms, and 24320 cells The system contains 1 grains The lattice space of grain 1 is x 4.960216729135929 y 2.863782463805506 z 7.014805770653949 The unit length of grain 1 is x 3.306811152757290 y 5.727564927611035 z 2.338268590217984 The boundaries of grain 1 prior to modification are (Angstrom) x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from -0.715945615951370 to 222.659086560878961 length is 223.375032176830331 z from -29.228357377724798 to 213.951576004945480 length is 243.179933382670271 The boundary conditions are p in the x direction s in the y direction s in the z direction The periodic bounary conditions are applied on direction 1 with periodic length 128.965634957534292 The box boundaries/lengths are (Angstrom) x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from -0.707562633999927 to 222.215135074589227 length is 222.922697708589141 z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163 The lattice_space_max are x 4.960216729135929 y 2.863782463805506 z 7.014805770653949 The box contains number of lattice_space_max x 26.000000000000025 y 77.842049990193985 z 34.335990668321841 In coarse-grained domain, there are 110 elements with 880 and nodes There are 1 element types The 1 type contains 2197 atoms per element In atomistic domain, there are 180154 atoms There are 241670 atomaps in mapping configuration The unit cell volume is 16.607531249999997 Angstrom^3 The lattice name is Al , the type is fcc , and the lattice parameter is 4.050000000000000 Angstrom The atomic mass is 26.981500000000000 g/mol The potential type is eam The cutoff radius are 6.286581279000000 and 7.286581279000000 Angstrom There are 1 modify The 1 modify style is dislocat There is a dislocation in modify 1 with line direction 1, slip plane normal direction 3, origin 64.069466084672428 110.971570472463384 93.530743608719291, and character angle 30.000000000000000 The output is done every 200 step The reduce is done every 200 step The restart is done every 500 step No temperature control There are 4 groups: Group 1 has 14 elements 14 nodes and 5366 atoms Group 1 has shape block and style node in coarse-grained and atom in atomistic domain, respectively Group/Modify 1 is inside the bound Group/Modify 1 has boundary/length x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from -0.707562633999927 to 2.156219829805579 length is 2.863782463805506 z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163 Group 2 has 0 elements 0 nodes and 8112 atoms Group 2 has shape block and style node in coarse-grained and atom in atomistic domain, respectively Group/Modify 2 is inside the bound Group/Modify 2 has boundary/length x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from 218.371795847121319 to 222.215135074589227 length is 3.843339227467908 z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163 Group 3 has 14 elements 56 nodes and 5070 atoms Group 3 has shape block and style node in coarse-grained and atom in atomistic domain, respectively Group/Modify 3 is inside the bound Group/Modify 3 has boundary/length x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from -0.707562633999927 to 222.215135074589227 length is 222.922697708589141 z from -28.439366994821068 to -21.424561224167121 length is 7.014805770653947 Group 4 has 14 elements 56 nodes and 6760 atoms Group 4 has shape block and style node in coarse-grained and atom in atomistic domain, respectively Group/Modify 4 is inside the bound Group/Modify 4 has boundary/length x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from -0.707562633999927 to 222.215135074589227 length is 222.922697708589141 z from 205.153665167955410 to 212.420938486443106 length is 7.267273318487696 Group 1 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom Group 2 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom Group 3 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom Group 4 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom timestep and time 0 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.885881492791651 0.000000000000000 and -3.360011662834200 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.077312776892993 -0.135308101242963 0.137089072668625 average/maximum/minimum number of neighbor atoms per intpo is 83.528436363636359 98 and 30 average/maximum/minimum host electron density per intpo is 0.985022490504102 1.075676834125025 and 0.410783893948500 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.903907725773882 0.000000000000000 and -3.421663338718847 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is 49.297762594763512 238.096250965291574 -33.389619252394027 average/maximum/minimum number of neighbor atoms per atom is 82.808863527870599 100 and 30 average/maximum/minimum host electron density per atom is 0.978977805240563 1.115801929502158 and 0.409961400672245 in total total force (eV/Angstrom) is 49.220449817870517 237.960942864048604 -33.252530179725404 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 26.929140778912654 maximum force (eV/Angstrom) is 3.306882404547690 average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14 average/maximum/minimum number of atomps per cell is 26.572121710526314 80 and 20 box boundaries/lengths are (Angstrom) x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from -0.707562633999927 to 222.215135074589227 length is 222.922697708589141 z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163 center of mass (Angstrom) is at 65.388273390615339 110.971303892295978 92.022565008875674 quasi-statics using cg at timestep 1 dynamics using ld at timestep 10 dynamics using ld at timestep 20 dynamics using ld at timestep 30 dynamics using ld at timestep 40 dynamics using ld at timestep 50 dynamics using ld at timestep 60 dynamics using ld at timestep 70 dynamics using ld at timestep 80 dynamics using ld at timestep 90 dynamics using ld at timestep 100 dynamics using ld at timestep 110 dynamics using ld at timestep 120 dynamics using ld at timestep 130 dynamics using ld at timestep 140 dynamics using ld at timestep 150 dynamics using ld at timestep 160 dynamics using ld at timestep 170 dynamics using ld at timestep 180 dynamics using ld at timestep 190 dynamics using ld at timestep 200 Update neighbor list at 200 quasi-statics using cg at timestep 200 timestep and time 200 0.400000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.886113260493382 0.000000000000000 and -3.360195293502980 ave velocity (Angstrom/ps) is 0.001992980343498 -0.001198653796573 -0.004565373737418 total force (eV/Angstrom) is 0.048122723977774 0.010350293341232 -0.004429400535410 average/maximum/minimum number of neighbor atoms per intpo is 83.503200000000007 92 and 30 average/maximum/minimum host electron density per intpo is 0.984640916264394 1.027029390204352 and 0.410792867856070 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.904152032966918 0.000000000000000 and -3.368873271691367 ave velocity (Angstrom/ps) is -0.001306683365146 0.000460415675151 -0.006555421059245 total force (eV/Angstrom) is -8.619818501930942 -9.188615780169966 -17.642464191430097 average/maximum/minimum number of neighbor atoms per atom is 82.787925885631182 92 and 30 average/maximum/minimum host electron density per atom is 0.978840867769644 1.026710497135444 and 0.409961400672245 in total total force (eV/Angstrom) is -8.571695777953169 -9.178265486828733 -17.646893591965508 ave velocity (Angstrom/ps) is -0.001290643814213 0.000452350995947 -0.006545747508182 ave kinetic energy (eV) is 0.000034907034106 global force vector length (eV/Angstrom) is 3.460524816564865 maximum force (eV/Angstrom) is 0.273147913804482 average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14 average/maximum/minimum number of atomps per cell is 26.540542763157895 80 and 18 box boundaries/lengths are (Angstrom) x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from -0.707562633999927 to 222.215135074589227 length is 222.922697708589141 z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163 center of mass (Angstrom) is at 65.389190590454504 110.971303892295282 92.022565008875503 dynamics using ld at timestep 210 dynamics using ld at timestep 220 dynamics using ld at timestep 230 dynamics using ld at timestep 240 dynamics using ld at timestep 250 dynamics using ld at timestep 260 dynamics using ld at timestep 270 dynamics using ld at timestep 280 dynamics using ld at timestep 290 dynamics using ld at timestep 300 dynamics using ld at timestep 310 dynamics using ld at timestep 320 dynamics using ld at timestep 330 dynamics using ld at timestep 340 dynamics using ld at timestep 350 dynamics using ld at timestep 360 dynamics using ld at timestep 370 dynamics using ld at timestep 380 dynamics using ld at timestep 390 dynamics using ld at timestep 400 Update neighbor list at 400 quasi-statics using cg at timestep 400 timestep and time 400 0.800000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.886147301625665 0.000000000000000 and -3.360187558365495 ave velocity (Angstrom/ps) is -0.000025576441080 -0.003693703495844 -0.010452205370091 total force (eV/Angstrom) is -0.004423730009982 -0.033288852273976 -0.071283665991592 average/maximum/minimum number of neighbor atoms per intpo is 83.505454545454540 93 and 30 average/maximum/minimum host electron density per intpo is 0.984531008976427 1.017667319321228 and 0.410828354425119 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.904148204492802 0.000000000000000 and -3.371714263409479 ave velocity (Angstrom/ps) is 0.001580561797326 -0.002438433599488 -0.011239367638497 total force (eV/Angstrom) is 5.881877837443064 -4.594197371895152 -10.992779347784852 average/maximum/minimum number of neighbor atoms per atom is 82.785489081563554 93 and 30 average/maximum/minimum host electron density per atom is 0.979004219666468 1.016751805882239 and 0.409961400672245 in total total force (eV/Angstrom) is 5.877454107433081 -4.627486224169128 -11.064063013776444 ave velocity (Angstrom/ps) is 0.001572754415012 -0.002444535422951 -0.011235541269991 ave kinetic energy (eV) is 0.000026601245502 global force vector length (eV/Angstrom) is 2.889219017168861 maximum force (eV/Angstrom) is 0.168227301052040 average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14 average/maximum/minimum number of atomps per cell is 26.535402960526316 80 and 20 box boundaries/lengths are (Angstrom) x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from -0.707562633999927 to 222.215368458770257 length is 222.922697708589141 z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163 center of mass (Angstrom) is at 65.388884857174617 110.971303892296191 92.022565008875461 Elapsed time (in h) Total time (%) 0.863930272836652 Interaction time (%) 1.148664493705663( 132.958009439130706) Neighbor time (%) 0.004615689723028( 0.534266464337775) Communication time (%) 0.096166036344237( 11.131226601017536) Input/Output time (%) 0.202165502036611( 23.400673456298222) Other time (%) -0.587681448972887( -68.024175960784234)