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 -1.415125148790555 to 222.487129085041516 length is 223.902254233832082 z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341 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 78.184099897134644 z 34.338647969322409 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 90.000000000000000 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 4028 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 -1.415125148790555 to 1.448657315014951 length is 2.863782463805506 z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341 Group 2 has 5 elements 5 nodes and 9433 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 217.664233332330667 to 222.487129085041516 length is 4.822895752710849 z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341 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 -1.415125148790555 to 222.487129085041516 length is 223.902254233832082 z from -28.819510787817030 to -21.804705017163080 length is 7.014805770653950 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 -1.415125148790555 to 222.487129085041516 length is 223.902254233832082 z from 204.773521374959444 to 212.059435143840318 length is 7.285913768880874 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 -2.866688339271248 0.000000000000000 and -3.360268010330507 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.093771289557743 -0.155574877369212 0.085826897134733 average/maximum/minimum number of neighbor atoms per intpo is 83.538690909090903 95 and 30 average/maximum/minimum host electron density per intpo is 0.984918213589631 1.049967120468321 and 0.411082490307164 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.903151660317501 0.000000000000000 and -3.387141967189534 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is 21.015381916343063 87.742380750011307 -42.893866866360518 average/maximum/minimum number of neighbor atoms per atom is 82.808219634312863 102 and 30 average/maximum/minimum host electron density per atom is 0.978901256571267 1.115186132026690 and 0.409657011729743 in total total force (eV/Angstrom) is 20.921610626785320 87.586805872642088 -42.808039969225788 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 26.863109370443599 maximum force (eV/Angstrom) is 4.399900357865835 average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14 average/maximum/minimum number of atomps per cell is 26.650082236842106 78 and 16 box boundaries/lengths are (Angstrom) x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from -1.415125148790555 to 222.487129085041516 length is 223.902254233832082 z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341 center of mass (Angstrom) is at 64.069466084672200 110.971037312127521 91.683520704141074 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 -2.866933293461321 0.000000000000000 and -3.360147540116704 ave velocity (Angstrom/ps) is 0.000234955296861 -0.002733658493548 -0.007397871736566 total force (eV/Angstrom) is 0.008791897836188 -0.008480391966641 -0.056816771520331 average/maximum/minimum number of neighbor atoms per intpo is 83.514472727272732 93 and 30 average/maximum/minimum host electron density per intpo is 0.984546586823436 1.030481849915651 and 0.411122492086993 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.903426235746820 0.000000000000000 and -3.367825687319085 ave velocity (Angstrom/ps) is -0.001688646704420 -0.004245784727336 -0.011459051270498 total force (eV/Angstrom) is -3.721730153703529 -3.098897670998951 -24.886392305971800 average/maximum/minimum number of neighbor atoms per atom is 82.789818710658665 93 and 30 average/maximum/minimum host electron density per atom is 0.978897071304740 1.025387091645322 and 0.409657011729744 in total total force (eV/Angstrom) is -3.712938255867340 -3.107378062965592 -24.943209077492131 ave velocity (Angstrom/ps) is -0.001679296141757 -0.004238434334119 -0.011439310017529 ave kinetic energy (eV) is 0.000044308804256 global force vector length (eV/Angstrom) is 3.556849416671032 maximum force (eV/Angstrom) is 0.390625054124436 average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14 average/maximum/minimum number of atomps per cell is 26.626480263157895 77 and 16 box boundaries/lengths are (Angstrom) x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from -1.415125148790555 to 222.488203295728965 length is 223.902254233832082 z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341 center of mass (Angstrom) is at 64.069466084672328 110.971037312127081 91.683520704140975 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 -2.866971219151091 0.000000000000000 and -3.360213928578547 ave velocity (Angstrom/ps) is -0.003545823113768 -0.002492847263808 -0.019335463834445 total force (eV/Angstrom) is -0.048377077467702 -0.022981480349420 -0.126583005046727 average/maximum/minimum number of neighbor atoms per intpo is 83.514472727272732 93 and 30 average/maximum/minimum host electron density per intpo is 0.984508832738976 1.018248411312949 and 0.411213708047603 in the atomistic domain average/maximum/minimum energy (eV) per atom is -2.903429516085567 0.000000000000000 and -3.366538617347957 ave velocity (Angstrom/ps) is 0.001557204051752 -0.002693666756163 -0.022521107390735 total force (eV/Angstrom) is 5.544497873894248 2.444593900900175 -20.772378531795194 average/maximum/minimum number of neighbor atoms per atom is 82.789818710658665 93 and 30 average/maximum/minimum host electron density per atom is 0.978949162371149 1.017164627783994 and 0.409657011729744 in total total force (eV/Angstrom) is 5.496120796426545 2.421612420550755 -20.898961536841920 ave velocity (Angstrom/ps) is 0.001532398413553 -0.002692690579571 -0.022505622087811 ave kinetic energy (eV) is 0.000032051823806 global force vector length (eV/Angstrom) is 2.844106380178726 maximum force (eV/Angstrom) is 0.249083844723652 average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14 average/maximum/minimum number of atomps per cell is 26.626480263157895 77 and 16 box boundaries/lengths are (Angstrom) x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292 y from -1.415125148790555 to 222.488203295728965 length is 223.902254233832082 z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341 center of mass (Angstrom) is at 64.069461184539222 110.971032570221411 91.683482294766591 Elapsed time (in h) Total time (%) 0.697695731288857 Interaction time (%) 0.805236622256537( 115.413723510823189) Neighbor time (%) 0.005756732660035( 0.825106475770011) Communication time (%) 0.093132680762145( 13.348609800163286) Input/Output time (%) 0.197926914518078( 28.368657803373221) Other time (%) -0.404357218907939( -57.956097590129708)