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 -40.920534371261951 to 217.868524146485271 length is 258.789058517747208 z from -0.664843567885911 to 240.213771983117311 length is 240.878615551003236 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 52.172933694134763 z 34.338600871702745 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 60.000000000000000 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 8099 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 -40.920534371261951 to -35.960317642126014 length is 4.960216729135936 z from -0.664843567885911 to 240.213771983117311 length is 240.878615551003236 Group 2 has 9 elements 18 nodes and 14079 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 211.058475468843596 to 217.868524146485271 length is 6.810048677641674 z from -0.664843567885911 to 240.213771983117311 length is 240.878615551003236 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 -40.920534371261951 to 217.868524146485271 length is 258.789058517747208 z from -0.664843567885911 to 6.349962202768041 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 -40.920534371261951 to 217.868524146485271 length is 258.789058517747208 z from 232.928188594890656 to 240.213771983117311 length is 7.285583388226655 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 -2.826961966843513 0.000000000000000 and -3.360010097616138 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is 0.229712520361282 -0.050759036548999 -0.707178139917407 average/maximum/minimum number of neighbor atoms per intpo is 83.278760563380288 97 and 36 average/maximum/minimum host electron density per intpo is 0.983370588635234 1.051527907717352 and 0.479457566179213 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.861453879822476 0.000000000000000 and -3.387588660332919 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -59.733943557825661 -50.345680009957277 184.425135655810948 average/maximum/minimum number of neighbor atoms per atom is 83.243841282769964 96 and 29 average/maximum/minimum host electron density per atom is 0.982206848240350 1.067976638154171 and 0.405289208984321 in total total force (eV/Angstrom) is -59.504231037464379 -50.396439046506273 183.717957515893545 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 16.364276172112941 maximum force (eV/Angstrom) is 1.706884300634689 average/maximum/minimum number of neighbor cells per cell is 25.902992776057790 27 and 14 average/maximum/minimum number of atomps per cell is 26.838880288957689 99 and 15 box boundaries/lengths are (Angstrom) x from -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from -40.920534371261951 to 217.868524146485271 length is 258.789058517747208 z from -0.664843567885911 to 240.213771983117311 length is 240.878615551003236 center of mass (Angstrom) is at 73.742401859349116 88.869736880254962 119.827858722336146 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 -2.827220054837746 0.000000000000000 and -3.360058937371979 ave velocity (Angstrom/ps) is -0.000623847349547 0.001980353006426 -0.007516266012025 total force (eV/Angstrom) is -0.006305710946471 0.046195960081428 -0.065882667862684 average/maximum/minimum number of neighbor atoms per intpo is 83.258366197183094 93 and 36 average/maximum/minimum host electron density per intpo is 0.983433598759628 1.030992110368503 and 0.479598959577036 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.861557108499345 0.000000000000000 and -3.369359159914535 ave velocity (Angstrom/ps) is 0.000891599201636 0.000263914470375 -0.008465727030522 total force (eV/Angstrom) is 2.168524194670117 7.015127567380763 -28.048490407294086 average/maximum/minimum number of neighbor atoms per atom is 83.240327719617667 95 and 29 average/maximum/minimum host electron density per atom is 0.982236772864424 1.025395086606509 and 0.405289208984321 in total total force (eV/Angstrom) is 2.162218483723646 7.061323527462191 -28.114373075156770 ave velocity (Angstrom/ps) is 0.000884756640676 0.000271664552559 -0.008461440013673 ave kinetic energy (eV) is 0.000037274981009 global force vector length (eV/Angstrom) is 3.752069378576332 maximum force (eV/Angstrom) is 0.224730261730236 average/maximum/minimum number of neighbor cells per cell is 25.902992776057790 27 and 14 average/maximum/minimum number of atomps per cell is 26.841492518059855 99 and 15 box boundaries/lengths are (Angstrom) x from -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from -40.920534371261951 to 217.868832894682953 length is 258.789058517747208 z from -0.664843567885911 to 240.215345967551400 length is 240.878615551003236 center of mass (Angstrom) is at 73.744785075757576 88.869746225821331 119.827839394105325 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 -2.827237269105860 0.000000000000000 and -3.360306735454658 ave velocity (Angstrom/ps) is 0.000140442663606 0.001229818357719 -0.018803054566058 total force (eV/Angstrom) is -0.011851693226051 0.010946793097375 -0.145400658103282 average/maximum/minimum number of neighbor atoms per intpo is 83.272056338028165 93 and 36 average/maximum/minimum host electron density per intpo is 0.983476808018403 1.021784366092332 and 0.479632721674684 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.861566477767493 0.000000000000000 and -3.369497912130035 ave velocity (Angstrom/ps) is 0.000745898150835 0.000922185137084 -0.015772152152823 total force (eV/Angstrom) is 3.833506584762788 3.092715300466438 -31.178032121790306 average/maximum/minimum number of neighbor atoms per atom is 83.240012297471040 94 and 29 average/maximum/minimum host electron density per atom is 0.982269333044407 1.020729487562291 and 0.405289208984321 in total total force (eV/Angstrom) is 3.821654891536737 3.103662093563814 -31.323432779893587 ave velocity (Angstrom/ps) is 0.000743164391550 0.000923574165990 -0.015785837316784 ave kinetic energy (eV) is 0.000026045610102 global force vector length (eV/Angstrom) is 3.055186860788912 maximum force (eV/Angstrom) is 0.255294058977022 average/maximum/minimum number of neighbor cells per cell is 25.902992776057790 27 and 14 average/maximum/minimum number of atomps per cell is 26.842492260061920 99 and 15 box boundaries/lengths are (Angstrom) x from -0.715945615951370 to 148.200742501935508 length is 148.916688117886878 y from -40.920788254299055 to 217.868832894682953 length is 258.789058517747208 z from -0.664843567885911 to 240.220387853661975 length is 240.878615551003236 center of mass (Angstrom) is at 73.745314613302753 88.869739793633244 119.827829288249603 Elapsed time (in h) Total time (%) 0.367645541230837 Interaction time (%) 0.235390425249934( 64.026459959740706) Neighbor time (%) 0.006143606416881( 1.671067843312598) Communication time (%) 0.037050541047421( 10.077788764520184) Input/Output time (%) 0.192012557970981( 52.227631356045698) Other time (%) -0.102951589454379( -28.002947923619192)