Concurrent Atomistic-Continuum (CAC) Simulator PI: Prof. David L. McDowell (Georgia Tech) Contact: david.mcdowell@me.gatech.edu Version: 1.0 There are 142 elements 1136 nodes 250458 atoms, and 31008 cells The system contains 1 grains The lattice space of grain 1 is x 2.863782463805506 y 4.960216729135936 z 7.014805770653952 The unit length of grain 1 is x 5.727564927611035 y 3.306811152757290 z 2.338268590217984 The boundaries of grain 1 prior to modification are (Angstrom) x from -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from -40.095085227182139 to 217.836184687886430 length is 257.931269915068583 z from -1.169134295108990 to 242.010799087561281 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 148.916688117886878 The box boundaries/lengths are (Angstrom) x from -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from -39.681733952296788 to 217.422833413001172 length is 257.104567365297953 z from -0.000000119209313 to 240.841664911661667 length is 240.841665030870985 The lattice_space_max are x 2.863782463805506 y 4.960216729135936 z 7.014805770653952 The box contains number of lattice_space_max x 52.000000000000192 y 51.833333381399498 z 34.333333367321252 In coarse-grained domain, there are 142 elements with 1136 and nodes There are 1 element types The 1 type contains 2197 atoms per element In atomistic domain, there are 250458 atoms There are 311974 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 73.742398442991799 88.870549730352209 119.485524960138989, and character angle 0.000000000000000 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 9 elements 18 nodes and 9763 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 -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from -39.681733952296788 to -34.721517223160852 length is 4.960216729135936 z from -0.000000119209313 to 240.841664911661667 length is 240.841665030870985 Group 2 has 9 elements 18 nodes and 12051 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 -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from 212.297275887808780 to 217.422833413001172 length is 5.125557525192391 z from -0.000000119209313 to 240.841664911661667 length is 240.841665030870985 Group 3 has 18 elements 72 nodes and 7098 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 -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from -39.681733952296788 to 217.422833413001172 length is 257.104567365297953 z from -0.000000119209313 to 7.014805651444640 length is 7.014805770653952 Group 4 has 18 elements 72 nodes and 9464 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 -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from -39.681733952296788 to 217.422833413001172 length is 257.104567365297953 z from 233.593032043567263 to 240.841664911661667 length is 7.248632868094404 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 -2.827238197597113 0.000000000000000 and -3.359985999636589 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.030894191836765 0.026450799677207 -0.043062155502753 average/maximum/minimum number of neighbor atoms per intpo is 83.309690140845063 93 and 46 average/maximum/minimum host electron density per intpo is 0.983791265837630 1.037151048211455 and 0.574746585873293 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.866598238480876 0.000000000000000 and -3.389939203125982 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is 7.256797966610816 -60.611762994838557 17.310962346426752 average/maximum/minimum number of neighbor atoms per atom is 83.242228237868218 96 and 29 average/maximum/minimum host electron density per atom is 0.982229192187146 1.043867091612796 and 0.405792897452841 in total total force (eV/Angstrom) is 7.225903774774051 -60.585312195161350 17.267900190923999 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 12.381166652498406 maximum force (eV/Angstrom) is 1.853853627813727 average/maximum/minimum number of neighbor cells per cell is 25.902992776057790 27 and 14 average/maximum/minimum number of atomps per cell is 26.898606811145513 95 and 20 box boundaries/lengths are (Angstrom) x from -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from -39.681733952296788 to 217.422833413001172 length is 257.104567365297953 z from -0.000000119209313 to 240.841664911661667 length is 240.841665030870985 center of mass (Angstrom) is at 74.249544452537720 88.870549730352764 120.420832396228462 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 -2.827314667247429 0.000000000000000 and -3.360032656244236 ave velocity (Angstrom/ps) is -0.000168382191573 -0.000439104208304 0.001239724334304 total force (eV/Angstrom) is -0.000362465224740 0.051616553740327 -0.004219285453785 average/maximum/minimum number of neighbor atoms per intpo is 83.241521126760560 94 and 44 average/maximum/minimum host electron density per intpo is 0.983302585667138 1.024118659967117 and 0.502179633430028 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.866629543054011 0.000000000000000 and -3.371732396514165 ave velocity (Angstrom/ps) is 0.000028027065256 -0.001475193086835 0.000455482670093 total force (eV/Angstrom) is -0.183259445830644 0.771322703168182 3.708966812927061 average/maximum/minimum number of neighbor atoms per atom is 83.200856031749836 93 and 24 average/maximum/minimum host electron density per atom is 0.981904483651935 1.025141074144811 and 0.254152270757099 in total total force (eV/Angstrom) is -0.183621911055384 0.822939256908509 3.704747527473276 ave velocity (Angstrom/ps) is 0.000027140236016 -0.001470514926919 0.000459023686693 ave kinetic energy (eV) is 0.000016552637421 global force vector length (eV/Angstrom) is 3.344604861674210 maximum force (eV/Angstrom) is 0.169035790496585 average/maximum/minimum number of neighbor cells per cell is 25.902992776057790 27 and 14 average/maximum/minimum number of atomps per cell is 26.827399380804952 95 and 20 box boundaries/lengths are (Angstrom) x from -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from -39.681733952296788 to 217.423368344418634 length is 257.104567365297953 z from -0.000000119209313 to 240.841664911661667 length is 240.841665030870985 center of mass (Angstrom) is at 74.253780817129353 88.870549730351470 120.420832396227610 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 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 -2.827331939773527 0.000000000000000 and -3.360012300584875 ave velocity (Angstrom/ps) is -0.000248595085853 -0.001149170305540 0.000851479730771 total force (eV/Angstrom) is 0.004081264690917 -0.001633937870162 0.000758285772956 average/maximum/minimum number of neighbor atoms per intpo is 83.241521126760560 94 and 44 average/maximum/minimum host electron density per intpo is 0.983212459953983 1.014742145095471 and 0.502070639346275 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.866636051723969 0.000000000000000 and -3.367160732465277 ave velocity (Angstrom/ps) is -0.000281932387556 -0.000477733136839 0.000894485575003 total force (eV/Angstrom) is -2.172384072993768 -0.394136709664938 -0.074436295327189 average/maximum/minimum number of neighbor atoms per atom is 83.200856031749836 93 and 24 average/maximum/minimum host electron density per atom is 0.981936839571815 1.014050444966620 and 0.254152270757099 in total total force (eV/Angstrom) is -2.168302808302851 -0.395770647535099 -0.073678009554232 ave velocity (Angstrom/ps) is -0.000281781862604 -0.000480764817339 0.000894291394542 ave kinetic energy (eV) is 0.000013814417213 global force vector length (eV/Angstrom) is 2.814249204866348 maximum force (eV/Angstrom) is 0.168666198172473 average/maximum/minimum number of neighbor cells per cell is 25.902992776057790 27 and 14 average/maximum/minimum number of atomps per cell is 26.827399380804952 95 and 20 box boundaries/lengths are (Angstrom) x from -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from -39.681733952296788 to 217.423368344418634 length is 257.104567365297953 z from -0.000000119209313 to 240.841664911661667 length is 240.841665030870985 center of mass (Angstrom) is at 74.249544170148226 88.870549198182644 120.420831579170610 Elapsed time (in h) Total time (%) 0.810947749751310 Interaction time (%) 1.060064185394181( 130.719172193185955) Neighbor time (%) 0.005765529308054( 0.710961872675801) Communication time (%) 0.087978690183825( 10.848872841783589) Input/Output time (%) 0.191016871680816( 23.554769310278555) Other time (%) -0.533877526815567( -65.833776217923912)