Concurrent Atomistic-Continuum (CAC) Simulator PI: Prof. David L. McDowell (Georgia Tech) Contact: david.mcdowell@me.gatech.edu Version: 1.0 There are 5 elements 40 nodes 37329 atoms, and 2464 cells The system contains 1 grains The lattice space of grain 1 is x 4.311101947298386 y 2.489015869776651 z 6.096818842642445 The unit length of grain 1 is x 2.874067964865596 y 4.978031739553295 z 2.032272947547482 The boundaries of grain 1 prior to modification are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 z from -25.403411844343530 to 27.435684791891013 length is 52.839096636234544 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 77.599825809955192 The box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.339908091009931 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 The lattice_space_max are x 4.311101947298386 y 2.489015869776651 z 6.096818842642445 The box contains number of lattice_space_max x 17.999997856368076 y 52.059191083045107 z 8.359635986661038 In coarse-grained domain, there are 5 elements with 40 and nodes There are 1 element types The 1 type contains 2197 atoms per element In atomistic domain, there are 37329 atoms There are 10985 atomaps in mapping configuration The unit cell volume is 10.903551999999999 Angstrom^3 The lattice name is Ni , the type is fcc , and the lattice parameter is 3.520000000000000 Angstrom The atomic mass is 58.693399999999997 g/mol The potential type is eam The cutoff radius are 5.803750000000000 and 6.803750000000000 Angstrom There are 2 modify The 1 modify style is delete The 1 modify shape is sphere Group/Modify 1 is inside the bound Group/Modify 1 is centered at 38.440659030077271, 86.493301474738615, and 0.812909179018984 its radius is 9.754910148227914 The 2 modify style is dislocat There is a dislocation in modify 2 with line direction 1, slip plane normal direction 3, origin 38.440659030077271 16.800857120992397 0.203227294754743, 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 The given temperature is 10.000000000000000 k There are 3 groups: Group 1 has 4 elements 16 nodes and 2392 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 -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.339908091009931 length is 129.576152773434387 z from -25.047500024535243 to -21.999090603214022 length is 3.048409421321221 Group 2 has 1 elements 4 nodes and 1703 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 -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.339908091009931 length is 129.576152773434387 z from 24.336732600868562 to 25.919686176571638 length is 1.582953575703076 Group 3 has 2 elements 2 nodes and 698 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 -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 1.252771187352203 length is 2.489015869776651 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 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 timestep and time 0 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.106455301557305 0.000000000000000 and -4.449872910908674 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is 0.088372563880566 0.682549891980261 -0.484446240708709 average/maximum/minimum number of neighbor atoms per intpo is 117.195200000000000 135 and 45 average/maximum/minimum host electron density per intpo is 0.940001255010391 1.033100988301012 and 0.412178639140240 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.867661567948156 0.000000000000000 and -4.457017971519701 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is 38.893249880949099 -449.651596426884907 209.496063765364767 average/maximum/minimum number of neighbor atoms per atom is 123.380026253047234 135 and 45 average/maximum/minimum host electron density per atom is 0.964040698866220 1.051015498392255 and 0.408143180197694 in total total force (eV/Angstrom) is 38.981622444829668 -448.969046534904635 209.011617524656060 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 42.896695721682455 maximum force (eV/Angstrom) is 4.457636095891147 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 41.969155844155843 160 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.339908091009931 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.440480568267468 63.925342317593554 0.469011620074421 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 timestep and time 200 0.400000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110877180962810 0.000000000000000 and -4.449793787825859 ave velocity (Angstrom/ps) is 0.048078961152573 -0.024631166625106 -0.001028315158179 total force (eV/Angstrom) is -0.311208953652479 -0.293878609998168 -0.250465694890281 average/maximum/minimum number of neighbor atoms per intpo is 117.326400000000007 135 and 45 average/maximum/minimum host electron density per intpo is 0.940439773951291 1.020224847494420 and 0.413220507773010 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.868060721330690 0.000000000000000 and -4.457626423131678 ave velocity (Angstrom/ps) is 0.012956266473667 0.041029606854051 0.000973283365101 total force (eV/Angstrom) is 41.563033377233381 -11.499371183012009 221.231863990801997 average/maximum/minimum number of neighbor atoms per atom is 123.368560636502451 135 and 45 average/maximum/minimum host electron density per atom is 0.964035370368458 1.031201594520754 and 0.407959561016214 in total total force (eV/Angstrom) is 41.251824423580899 -11.793249793010178 220.981398295911703 ave velocity (Angstrom/ps) is 0.012993862015082 0.040959323171341 0.000971140842129 ave kinetic energy (eV) is 0.001255747204343 global force vector length (eV/Angstrom) is 36.511441821598275 maximum force (eV/Angstrom) is 2.120198426089813 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.213068181818180 165 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.391619113727160 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.445469708088510 63.925149252105285 0.469011620074421 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 timestep and time 400 0.800000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110694817012251 0.000000000000000 and -4.449674020895379 ave velocity (Angstrom/ps) is 0.041950115629403 0.017072613136481 -0.000626653656147 total force (eV/Angstrom) is -0.105350251517999 -0.188286473677717 -0.152633404451971 average/maximum/minimum number of neighbor atoms per intpo is 117.326400000000007 135 and 45 average/maximum/minimum host electron density per intpo is 0.940638126227802 1.023107299507036 and 0.413269724389430 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.868044239571306 0.000000000000000 and -4.459282980394300 ave velocity (Angstrom/ps) is 0.064696764998413 -0.028011450866823 0.000881093137628 total force (eV/Angstrom) is 32.593326146126941 -38.616748944854621 200.276593822993533 average/maximum/minimum number of neighbor atoms per atom is 123.368560636502451 135 and 45 average/maximum/minimum host electron density per atom is 0.963890577940010 1.027367138303156 and 0.407800666820675 in total total force (eV/Angstrom) is 32.487975894608944 -38.805035418532334 200.123960418541571 ave velocity (Angstrom/ps) is 0.064672416849553 -0.027963192616398 0.000879479236487 ave kinetic energy (eV) is 0.001073044420610 global force vector length (eV/Angstrom) is 36.691402928244216 maximum force (eV/Angstrom) is 2.103599992216815 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.213068181818180 165 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.391619113727160 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.462397414494419 63.929961127691243 0.469011620074422 dynamics using ld at timestep 410 dynamics using ld at timestep 420 dynamics using ld at timestep 430 dynamics using ld at timestep 440 dynamics using ld at timestep 450 dynamics using ld at timestep 460 dynamics using ld at timestep 470 dynamics using ld at timestep 480 dynamics using ld at timestep 490 dynamics using ld at timestep 500 dynamics using ld at timestep 510 dynamics using ld at timestep 520 dynamics using ld at timestep 530 dynamics using ld at timestep 540 dynamics using ld at timestep 550 dynamics using ld at timestep 560 dynamics using ld at timestep 570 dynamics using ld at timestep 580 dynamics using ld at timestep 590 dynamics using ld at timestep 600 Update neighbor list at 600 timestep and time 600 1.200000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110161455483932 0.000000000000000 and -4.449462884976064 ave velocity (Angstrom/ps) is 0.075035764996658 -0.038881967227157 -0.000262066950746 total force (eV/Angstrom) is 0.095822244921666 -0.281908462267371 -0.063831385158795 average/maximum/minimum number of neighbor atoms per intpo is 117.212800000000001 135 and 45 average/maximum/minimum host electron density per intpo is 0.939594663939855 1.022488335313776 and 0.413630188615422 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.868188206969435 0.000000000000000 and -4.457869768259386 ave velocity (Angstrom/ps) is 0.017302902268552 -0.018913579518343 0.000810885184246 total force (eV/Angstrom) is -12.344352215330941 22.160139788977578 184.317997436136778 average/maximum/minimum number of neighbor atoms per atom is 123.418441426236967 135 and 45 average/maximum/minimum host electron density per atom is 0.964154524678178 1.030404147244874 and 0.407637476221842 in total total force (eV/Angstrom) is -12.248529970409276 21.878231326710207 184.254166050977972 ave velocity (Angstrom/ps) is 0.017364699868411 -0.018934953799388 0.000809736689895 ave kinetic energy (eV) is 0.001004393745929 global force vector length (eV/Angstrom) is 37.925196404011999 maximum force (eV/Angstrom) is 3.080426429596095 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.353084415584412 169 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.499704053187600 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.458596190747564 63.915674482493316 0.469011620074421 dynamics using ld at timestep 610 dynamics using ld at timestep 620 dynamics using ld at timestep 630 dynamics using ld at timestep 640 dynamics using ld at timestep 650 dynamics using ld at timestep 660 dynamics using ld at timestep 670 dynamics using ld at timestep 680 dynamics using ld at timestep 690 dynamics using ld at timestep 700 dynamics using ld at timestep 710 dynamics using ld at timestep 720 dynamics using ld at timestep 730 dynamics using ld at timestep 740 dynamics using ld at timestep 750 dynamics using ld at timestep 760 dynamics using ld at timestep 770 dynamics using ld at timestep 780 dynamics using ld at timestep 790 dynamics using ld at timestep 800 Update neighbor list at 800 timestep and time 800 1.600000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110115479092734 0.000000000000000 and -4.449321717659719 ave velocity (Angstrom/ps) is -0.010107960984501 -0.050408696085900 -0.000335485525613 total force (eV/Angstrom) is 0.082811204639742 0.041353362281407 -0.081713874029812 average/maximum/minimum number of neighbor atoms per intpo is 117.318399999999997 135 and 45 average/maximum/minimum host electron density per intpo is 0.939511115095868 1.024648664930078 and 0.413704101187440 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.868203002503056 0.000000000000000 and -4.457641632003863 ave velocity (Angstrom/ps) is 0.007144002563886 0.006355526291989 0.000757985206506 total force (eV/Angstrom) is -30.211130193018551 16.226403802880117 172.293584916359265 average/maximum/minimum number of neighbor atoms per atom is 123.434943341637862 136 and 45 average/maximum/minimum host electron density per atom is 0.964354405177777 1.032350229547586 and 0.407463094065703 in total total force (eV/Angstrom) is -30.128318988378808 16.267757165161523 172.211871042329449 ave velocity (Angstrom/ps) is 0.007125535959429 0.006294765530525 0.000756814748926 ave kinetic energy (eV) is 0.000935128873492 global force vector length (eV/Angstrom) is 37.914837921739043 maximum force (eV/Angstrom) is 3.018707446245685 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.377435064935064 169 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.557065805098063 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.441979424034287 63.919498522912043 0.469011620074420 dynamics using ld at timestep 810 dynamics using ld at timestep 820 dynamics using ld at timestep 830 dynamics using ld at timestep 840 dynamics using ld at timestep 850 dynamics using ld at timestep 860 dynamics using ld at timestep 870 dynamics using ld at timestep 880 dynamics using ld at timestep 890 dynamics using ld at timestep 900 dynamics using ld at timestep 910 dynamics using ld at timestep 920 dynamics using ld at timestep 930 dynamics using ld at timestep 940 dynamics using ld at timestep 950 dynamics using ld at timestep 960 dynamics using ld at timestep 970 dynamics using ld at timestep 980 dynamics using ld at timestep 990 dynamics using ld at timestep 1000 timestep and time 1000 2.000000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110120988976415 0.000000000000000 and -4.449157242628931 ave velocity (Angstrom/ps) is -0.035107035983272 -0.002438118207144 -0.000716656521796 total force (eV/Angstrom) is -0.044190021119577 -0.206267048031513 -0.174555312446287 average/maximum/minimum number of neighbor atoms per intpo is 117.318399999999997 135 and 45 average/maximum/minimum host electron density per intpo is 0.940074514427975 1.023744016715104 and 0.413472875655089 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.868146334406725 0.000000000000000 and -4.457382343480444 ave velocity (Angstrom/ps) is -0.004493501105231 0.026805922292250 0.000809361027903 total force (eV/Angstrom) is 2.023787319548171 4.832710766397061 183.971549566167710 average/maximum/minimum number of neighbor atoms per atom is 123.434943341637862 136 and 45 average/maximum/minimum host electron density per atom is 0.964224996613326 1.030710501219437 and 0.407277144399991 in total total force (eV/Angstrom) is 1.979597298428594 4.626443718365548 183.796994253721437 ave velocity (Angstrom/ps) is -0.004526270015160 0.026774619297255 0.000807727569636 ave kinetic energy (eV) is 0.000895662917496 global force vector length (eV/Angstrom) is 38.355156081793950 maximum force (eV/Angstrom) is 2.971963546774870 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.377435064935064 169 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.557065805098063 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.438169180622609 63.931302482719445 0.469011620074420 dynamics using ld at timestep 1010 dynamics using ld at timestep 1020 dynamics using ld at timestep 1030 dynamics using ld at timestep 1040 dynamics using ld at timestep 1050 dynamics using ld at timestep 1060 dynamics using ld at timestep 1070 dynamics using ld at timestep 1080 dynamics using ld at timestep 1090 dynamics using ld at timestep 1100 dynamics using ld at timestep 1110 dynamics using ld at timestep 1120 dynamics using ld at timestep 1130 dynamics using ld at timestep 1140 dynamics using ld at timestep 1150 dynamics using ld at timestep 1160 dynamics using ld at timestep 1170 dynamics using ld at timestep 1180 dynamics using ld at timestep 1190 dynamics using ld at timestep 1200 Update neighbor list at 1200 timestep and time 1200 2.399999999999957 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110361464424557 0.000000000000000 and -4.448954783600589 ave velocity (Angstrom/ps) is -0.007933643748482 -0.045647870138686 -0.002732200295688 total force (eV/Angstrom) is -0.182342659400164 -0.224574803153079 -0.665479294159897 average/maximum/minimum number of neighbor atoms per intpo is 117.260800000000003 136 and 45 average/maximum/minimum host electron density per intpo is 0.939654698164787 1.024047751130104 and 0.413533970364401 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.868104401497246 0.000000000000000 and -4.457637934202284 ave velocity (Angstrom/ps) is -0.019157278221759 0.008915025824410 0.000782054715797 total force (eV/Angstrom) is -32.989749597048252 8.752615710937730 177.764697027057196 average/maximum/minimum number of neighbor atoms per atom is 123.448391331136648 136 and 45 average/maximum/minimum host electron density per atom is 0.964295600831738 1.033592296279435 and 0.407125818966012 in total total force (eV/Angstrom) is -33.172092256448416 8.528040907784652 177.099217732897301 ave velocity (Angstrom/ps) is -0.019145264376622 0.008856621375843 0.000778293036318 ave kinetic energy (eV) is 0.000921509231236 global force vector length (eV/Angstrom) is 38.501254569659388 maximum force (eV/Angstrom) is 3.067346437044761 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.458198051948052 165 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.650056983930170 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.435117004930014 63.929426888093460 0.469011620074420 dynamics using ld at timestep 1210 dynamics using ld at timestep 1220 dynamics using ld at timestep 1230 dynamics using ld at timestep 1240 dynamics using ld at timestep 1250 dynamics using ld at timestep 1260 dynamics using ld at timestep 1270 dynamics using ld at timestep 1280 dynamics using ld at timestep 1290 dynamics using ld at timestep 1300 dynamics using ld at timestep 1310 dynamics using ld at timestep 1320 dynamics using ld at timestep 1330 dynamics using ld at timestep 1340 dynamics using ld at timestep 1350 dynamics using ld at timestep 1360 dynamics using ld at timestep 1370 dynamics using ld at timestep 1380 dynamics using ld at timestep 1390 dynamics using ld at timestep 1400 Update neighbor list at 1400 timestep and time 1400 2.799999999999913 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110577674856214 0.000000000000000 and -4.448731447253822 ave velocity (Angstrom/ps) is -0.020204132473784 0.011485294856119 -0.001148808015656 total force (eV/Angstrom) is 0.227199214257077 0.529823130444744 -0.279814019708123 average/maximum/minimum number of neighbor atoms per intpo is 117.251199999999997 135 and 45 average/maximum/minimum host electron density per intpo is 0.938883398143684 1.021554164483735 and 0.413854351986530 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.868008359834376 0.000000000000000 and -4.459116863814154 ave velocity (Angstrom/ps) is -0.029658516914108 0.017454888115394 0.000801548450075 total force (eV/Angstrom) is -20.015224643864244 29.431702026250466 182.195714061751062 average/maximum/minimum number of neighbor atoms per atom is 123.425701197460413 136 and 45 average/maximum/minimum host electron density per atom is 0.964436520067920 1.027556288471921 and 0.406954987925056 in total total force (eV/Angstrom) is -19.788025429607167 29.961525156695210 181.915900042042949 ave velocity (Angstrom/ps) is -0.029648396884736 0.017448498227242 0.000799460776906 ave kinetic energy (eV) is 0.000973335040967 global force vector length (eV/Angstrom) is 37.563288553351271 maximum force (eV/Angstrom) is 2.619902975103474 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.444399350649348 169 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.699237450985635 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.433485118200707 63.927679807767049 0.469011620074421 dynamics using ld at timestep 1410 dynamics using ld at timestep 1420 dynamics using ld at timestep 1430 dynamics using ld at timestep 1440 dynamics using ld at timestep 1450 dynamics using ld at timestep 1460 dynamics using ld at timestep 1470 dynamics using ld at timestep 1480 dynamics using ld at timestep 1490 dynamics using ld at timestep 1500 dynamics using ld at timestep 1510 dynamics using ld at timestep 1520 dynamics using ld at timestep 1530 dynamics using ld at timestep 1540 dynamics using ld at timestep 1550 dynamics using ld at timestep 1560 dynamics using ld at timestep 1570 dynamics using ld at timestep 1580 dynamics using ld at timestep 1590 dynamics using ld at timestep 1600 Update neighbor list at 1600 timestep and time 1600 3.199999999999869 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110743100654382 0.000000000000000 and -4.448293841957988 ave velocity (Angstrom/ps) is 0.017941961692215 -0.086450871641901 -0.001445164296642 total force (eV/Angstrom) is 0.228841175144550 -0.154827035853918 -0.351997222748486 average/maximum/minimum number of neighbor atoms per intpo is 117.297600000000003 135 and 45 average/maximum/minimum host electron density per intpo is 0.939128731554582 1.019501406706082 and 0.413944441322932 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.867903143795581 0.000000000000000 and -4.457792956059444 ave velocity (Angstrom/ps) is -0.031061275797427 0.028738391310368 0.000816303128383 total force (eV/Angstrom) is 18.322117010946869 -21.112755152314051 185.549521495091909 average/maximum/minimum number of neighbor atoms per atom is 123.409869002652087 136 and 45 average/maximum/minimum host electron density per atom is 0.964571308669780 1.027985853119769 and 0.406782841022352 in total total force (eV/Angstrom) is 18.550958186091417 -21.267582188167967 185.197524272343429 ave velocity (Angstrom/ps) is -0.031008822440377 0.028615092037759 0.000813882440192 ave kinetic energy (eV) is 0.000914828150304 global force vector length (eV/Angstrom) is 37.657128291361452 maximum force (eV/Angstrom) is 2.856650655602581 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.359983766233768 163 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.743973571855065 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.429604302867482 63.932124153953062 0.469011620074421 dynamics using ld at timestep 1610 dynamics using ld at timestep 1620 dynamics using ld at timestep 1630 dynamics using ld at timestep 1640 dynamics using ld at timestep 1650 dynamics using ld at timestep 1660 dynamics using ld at timestep 1670 dynamics using ld at timestep 1680 dynamics using ld at timestep 1690 dynamics using ld at timestep 1700 dynamics using ld at timestep 1710 dynamics using ld at timestep 1720 dynamics using ld at timestep 1730 dynamics using ld at timestep 1740 dynamics using ld at timestep 1750 dynamics using ld at timestep 1760 dynamics using ld at timestep 1770 dynamics using ld at timestep 1780 dynamics using ld at timestep 1790 dynamics using ld at timestep 1800 Update neighbor list at 1800 timestep and time 1800 3.599999999999825 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110940989545189 0.000000000000000 and -4.447853068640379 ave velocity (Angstrom/ps) is 0.029021869891813 -0.076273346131643 -0.000938559444876 total force (eV/Angstrom) is 0.253459356857412 -0.154681698701704 -0.228603985545677 average/maximum/minimum number of neighbor atoms per intpo is 117.359999999999999 135 and 45 average/maximum/minimum host electron density per intpo is 0.939856794202206 1.021179178470675 and 0.414515508729184 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.867779905698358 0.000000000000000 and -4.457655502817158 ave velocity (Angstrom/ps) is -0.013880031131817 0.010182650677352 0.000640152788614 total force (eV/Angstrom) is -6.590395826243634 -4.217611527011559 145.509724857313444 average/maximum/minimum number of neighbor atoms per atom is 123.410645878539469 136 and 45 average/maximum/minimum host electron density per atom is 0.964305162530990 1.027286301139627 and 0.406597370230124 in total total force (eV/Angstrom) is -6.336936469386221 -4.372293225713262 145.281120871767769 ave velocity (Angstrom/ps) is -0.013834108681632 0.010090107663828 0.000638462925644 ave kinetic energy (eV) is 0.000925825507580 global force vector length (eV/Angstrom) is 37.649716788535848 maximum force (eV/Angstrom) is 2.702259354444990 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.372564935064936 166 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.798029019713539 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.438253918117802 63.922804826964025 0.469011620074421 dynamics using ld at timestep 1810 dynamics using ld at timestep 1820 dynamics using ld at timestep 1830 dynamics using ld at timestep 1840 dynamics using ld at timestep 1850 dynamics using ld at timestep 1860 dynamics using ld at timestep 1870 dynamics using ld at timestep 1880 dynamics using ld at timestep 1890 dynamics using ld at timestep 1900 dynamics using ld at timestep 1910 dynamics using ld at timestep 1920 dynamics using ld at timestep 1930 dynamics using ld at timestep 1940 dynamics using ld at timestep 1950 dynamics using ld at timestep 1960 dynamics using ld at timestep 1970 dynamics using ld at timestep 1980 dynamics using ld at timestep 1990 dynamics using ld at timestep 2000 Update neighbor list at 2000 timestep and time 2000 3.999999999999781 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110828808739130 0.000000000000000 and -4.446628872783572 ave velocity (Angstrom/ps) is 0.020040844961661 -0.061100230924751 -0.000845099429230 total force (eV/Angstrom) is -0.015670216053110 -0.007531278864838 -0.205840022983185 average/maximum/minimum number of neighbor atoms per intpo is 117.361599999999996 136 and 45 average/maximum/minimum host electron density per intpo is 0.939527697874018 1.021057401521045 and 0.414114098076983 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.867779169479763 0.000000000000000 and -4.457830201161556 ave velocity (Angstrom/ps) is 0.002258141817896 -0.003615660733585 0.000702906269556 total force (eV/Angstrom) is -9.639590951368108 13.907484757150151 159.773884770525626 average/maximum/minimum number of neighbor atoms per atom is 123.419271879771756 136 and 45 average/maximum/minimum host electron density per atom is 0.964316362455597 1.026131896060187 and 0.406434172434388 in total total force (eV/Angstrom) is -9.655261167421218 13.899953478285314 159.568044747542444 ave velocity (Angstrom/ps) is 0.002277176529174 -0.003677192559635 0.000701249275043 ave kinetic energy (eV) is 0.000908442833483 global force vector length (eV/Angstrom) is 37.624616751841479 maximum force (eV/Angstrom) is 2.646411132806182 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.390016233766232 166 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.236244682424448 to 128.855480589668758 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.441892084972679 63.919408704867280 0.469011620074421 dynamics using ld at timestep 2010 dynamics using ld at timestep 2020 dynamics using ld at timestep 2030 dynamics using ld at timestep 2040 dynamics using ld at timestep 2050 dynamics using ld at timestep 2060 dynamics using ld at timestep 2070 dynamics using ld at timestep 2080 dynamics using ld at timestep 2090 dynamics using ld at timestep 2100 dynamics using ld at timestep 2110 dynamics using ld at timestep 2120 dynamics using ld at timestep 2130 dynamics using ld at timestep 2140 dynamics using ld at timestep 2150 dynamics using ld at timestep 2160 dynamics using ld at timestep 2170 dynamics using ld at timestep 2180 dynamics using ld at timestep 2190 dynamics using ld at timestep 2200 Update neighbor list at 2200 timestep and time 2200 4.399999999999737 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110263582960875 0.000000000000000 and -4.444749273147887 ave velocity (Angstrom/ps) is -0.021455641114844 -0.022614131141115 -0.000967407824855 total force (eV/Angstrom) is 0.052115754255671 0.168793655048371 -0.235630556612404 average/maximum/minimum number of neighbor atoms per intpo is 117.339200000000005 135 and 45 average/maximum/minimum host electron density per intpo is 0.939047852647745 1.018977771193372 and 0.414339977705559 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.867807362733866 0.000000000000000 and -4.457297398549257 ave velocity (Angstrom/ps) is 0.005542287043305 0.032845457923478 0.000622894085599 total force (eV/Angstrom) is 2.730114775088072 22.078550832616266 141.586740888801728 average/maximum/minimum number of neighbor atoms per atom is 123.433202068097188 136 and 45 average/maximum/minimum host electron density per atom is 0.964674169783112 1.024746913939680 and 0.405759959146216 in total total force (eV/Angstrom) is 2.782230529343743 22.247344487664638 141.351110332189336 ave velocity (Angstrom/ps) is 0.005513388300327 0.032786093649278 0.000621191816969 ave kinetic energy (eV) is 0.000883202021827 global force vector length (eV/Angstrom) is 37.887332775358701 maximum force (eV/Angstrom) is 2.714089997336945 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.455762987012989 170 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.275335384499291 to 128.905074530849220 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.443284870771024 63.927266333642038 0.469011620074421 dynamics using ld at timestep 2210 dynamics using ld at timestep 2220 dynamics using ld at timestep 2230 dynamics using ld at timestep 2240 dynamics using ld at timestep 2250 dynamics using ld at timestep 2260 dynamics using ld at timestep 2270 dynamics using ld at timestep 2280 dynamics using ld at timestep 2290 dynamics using ld at timestep 2300 dynamics using ld at timestep 2310 dynamics using ld at timestep 2320 dynamics using ld at timestep 2330 dynamics using ld at timestep 2340 dynamics using ld at timestep 2350 dynamics using ld at timestep 2360 dynamics using ld at timestep 2370 dynamics using ld at timestep 2380 dynamics using ld at timestep 2390 dynamics using ld at timestep 2400 timestep and time 2400 4.799999999999693 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.109952991275649 0.000000000000000 and -4.444560690922042 ave velocity (Angstrom/ps) is -0.015288510904191 -0.022294287062407 -0.001603169481050 total force (eV/Angstrom) is 0.243338831257344 0.213352716073130 -0.390482387529065 average/maximum/minimum number of neighbor atoms per intpo is 117.339200000000005 135 and 45 average/maximum/minimum host electron density per intpo is 0.939277348734090 1.018984451335697 and 0.414151804887036 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.867813376975538 0.000000000000000 and -4.457733360228723 ave velocity (Angstrom/ps) is 0.000284991747538 0.023717321956996 0.000543618896051 total force (eV/Angstrom) is -11.970290607423120 -1.029468881497237 123.567119285413568 average/maximum/minimum number of neighbor atoms per atom is 123.433202068097188 136 and 45 average/maximum/minimum host electron density per atom is 0.964454273874326 1.021003931338716 and 0.406079816490923 in total total force (eV/Angstrom) is -11.726951776165777 -0.816116165424106 123.176636897884507 ave velocity (Angstrom/ps) is 0.000268321777614 0.023668070856866 0.000541320960995 ave kinetic energy (eV) is 0.000860440397929 global force vector length (eV/Angstrom) is 37.673143172002767 maximum force (eV/Angstrom) is 2.527655583017622 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.455762987012989 170 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.275335384499291 to 128.905074530849220 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.438012706768070 63.934702405910819 0.469011620074421 dynamics using ld at timestep 2410 dynamics using ld at timestep 2420 dynamics using ld at timestep 2430 dynamics using ld at timestep 2440 dynamics using ld at timestep 2450 dynamics using ld at timestep 2460 dynamics using ld at timestep 2470 dynamics using ld at timestep 2480 dynamics using ld at timestep 2490 dynamics using ld at timestep 2500 dynamics using ld at timestep 2510 dynamics using ld at timestep 2520 dynamics using ld at timestep 2530 dynamics using ld at timestep 2540 dynamics using ld at timestep 2550 dynamics using ld at timestep 2560 dynamics using ld at timestep 2570 dynamics using ld at timestep 2580 dynamics using ld at timestep 2590 dynamics using ld at timestep 2600 Update neighbor list at 2600 timestep and time 2600 5.199999999999649 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.109985044746699 0.000000000000000 and -4.445919077584177 ave velocity (Angstrom/ps) is -0.011799790490028 -0.071775155937193 -0.002375734446202 total force (eV/Angstrom) is -0.228597234195370 -0.065600862733552 -0.578655263622162 average/maximum/minimum number of neighbor atoms per intpo is 117.292800000000000 135 and 45 average/maximum/minimum host electron density per intpo is 0.939700953729239 1.016561705479470 and 0.414486061252814 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.867792959954587 0.000000000000000 and -4.458356105721620 ave velocity (Angstrom/ps) is 0.001202143635020 -0.002922366008334 0.000565873355061 total force (eV/Angstrom) is 25.293352337871848 6.145796827190536 128.625661972360831 average/maximum/minimum number of neighbor atoms per atom is 123.455651102360093 136 and 45 average/maximum/minimum host electron density per atom is 0.964346547450234 1.021264539005884 and 0.405906171713819 in total total force (eV/Angstrom) is 25.064755103676479 6.080195964456985 128.047006708738678 ave velocity (Angstrom/ps) is 0.001188226287353 -0.002996066444448 0.000562724640563 ave kinetic energy (eV) is 0.000884871173703 global force vector length (eV/Angstrom) is 37.408262789041203 maximum force (eV/Angstrom) is 2.300560650131932 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.393668831168831 174 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.383764865914296 to 128.999285031424535 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.440391321931514 63.924807643158871 0.469011620074421 dynamics using ld at timestep 2610 dynamics using ld at timestep 2620 dynamics using ld at timestep 2630 dynamics using ld at timestep 2640 dynamics using ld at timestep 2650 dynamics using ld at timestep 2660 dynamics using ld at timestep 2670 dynamics using ld at timestep 2680 dynamics using ld at timestep 2690 dynamics using ld at timestep 2700 dynamics using ld at timestep 2710 dynamics using ld at timestep 2720 dynamics using ld at timestep 2730 dynamics using ld at timestep 2740 dynamics using ld at timestep 2750 dynamics using ld at timestep 2760 dynamics using ld at timestep 2770 dynamics using ld at timestep 2780 dynamics using ld at timestep 2790 dynamics using ld at timestep 2800 Update neighbor list at 2800 timestep and time 2800 5.599999999999605 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.110824118164829 0.000000000000000 and -4.446808260620652 ave velocity (Angstrom/ps) is -0.011726462582798 -0.066325755152245 -0.001186870027070 total force (eV/Angstrom) is -0.067914343114449 -0.167602165979952 -0.289084745770967 average/maximum/minimum number of neighbor atoms per intpo is 117.398399999999995 135 and 45 average/maximum/minimum host electron density per intpo is 0.939697646114473 1.016495029027098 and 0.413403212560082 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.867701439473319 0.000000000000000 and -4.457775853415093 ave velocity (Angstrom/ps) is 0.009578720290063 -0.007457074186849 0.000476139411499 total force (eV/Angstrom) is 13.453007648660501 4.279215618629276 108.228716633323614 average/maximum/minimum number of neighbor atoms per atom is 123.448900318786997 136 and 45 average/maximum/minimum host electron density per atom is 0.964547442043549 1.020481459939134 and 0.405727690304373 in total total force (eV/Angstrom) is 13.385093305546052 4.111613452649324 107.939631887552650 ave velocity (Angstrom/ps) is 0.009555915095519 -0.007520087573309 0.000474359316299 ave kinetic energy (eV) is 0.000927811102153 global force vector length (eV/Angstrom) is 37.444724750492561 maximum force (eV/Angstrom) is 2.305628142128188 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.447646103896105 177 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.426127196931958 to 129.058242691402029 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.438573799092097 63.917902614845005 0.469011620074421 dynamics using ld at timestep 2810 dynamics using ld at timestep 2820 dynamics using ld at timestep 2830 dynamics using ld at timestep 2840 dynamics using ld at timestep 2850 dynamics using ld at timestep 2860 dynamics using ld at timestep 2870 dynamics using ld at timestep 2880 dynamics using ld at timestep 2890 dynamics using ld at timestep 2900 dynamics using ld at timestep 2910 dynamics using ld at timestep 2920 dynamics using ld at timestep 2930 dynamics using ld at timestep 2940 dynamics using ld at timestep 2950 dynamics using ld at timestep 2960 dynamics using ld at timestep 2970 dynamics using ld at timestep 2980 dynamics using ld at timestep 2990 dynamics using ld at timestep 3000 Update neighbor list at 3000 timestep and time 3000 5.999999999999561 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.112282353370575 0.000000000000000 and -4.448458242629962 ave velocity (Angstrom/ps) is -0.013621307876645 -0.088049065921410 -0.000821538699013 total force (eV/Angstrom) is -0.331409046661586 -0.119765952513734 -0.200101359481946 average/maximum/minimum number of neighbor atoms per intpo is 117.504000000000005 135 and 45 average/maximum/minimum host electron density per intpo is 0.939563458902195 1.013080294654835 and 0.414139721552094 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.867562004779801 0.000000000000000 and -4.458516102786388 ave velocity (Angstrom/ps) is 0.018961524723746 0.020083703906007 0.000428824163268 total force (eV/Angstrom) is 30.322026527501247 56.163500771767140 97.473739268328302 average/maximum/minimum number of neighbor atoms per atom is 123.470224222454391 136 and 45 average/maximum/minimum host electron density per atom is 0.964659133944636 1.021026321617712 and 0.405551720926743 in total total force (eV/Angstrom) is 29.990617480839660 56.043734819253409 97.273637908846354 ave velocity (Angstrom/ps) is 0.018926647865816 0.019967957945636 0.000427485767419 ave kinetic energy (eV) is 0.001083441423326 global force vector length (eV/Angstrom) is 38.045457491370286 maximum force (eV/Angstrom) is 2.409185677407570 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.413555194805198 179 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.469124654698076 to 129.116565224631074 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.438565550520842 63.918537741593461 0.469011620074420 dynamics using ld at timestep 3010 dynamics using ld at timestep 3020 dynamics using ld at timestep 3030 dynamics using ld at timestep 3040 dynamics using ld at timestep 3050 dynamics using ld at timestep 3060 dynamics using ld at timestep 3070 dynamics using ld at timestep 3080 dynamics using ld at timestep 3090 dynamics using ld at timestep 3100 dynamics using ld at timestep 3110 dynamics using ld at timestep 3120 dynamics using ld at timestep 3130 dynamics using ld at timestep 3140 dynamics using ld at timestep 3150 dynamics using ld at timestep 3160 dynamics using ld at timestep 3170 dynamics using ld at timestep 3180 dynamics using ld at timestep 3190 dynamics using ld at timestep 3200 Update neighbor list at 3200 timestep and time 3200 6.399999999999517 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.112507593955290 0.000000000000000 and -4.449170150786546 ave velocity (Angstrom/ps) is -0.041298808384825 -0.065629236756790 0.000035152371259 total force (eV/Angstrom) is 0.156488009376695 0.026277180361125 0.008562027919659 average/maximum/minimum number of neighbor atoms per intpo is 117.640000000000001 135 and 45 average/maximum/minimum host electron density per intpo is 0.939981091525026 1.017390619904580 and 0.414364674963375 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.867740020767453 0.000000000000000 and -4.457711350702692 ave velocity (Angstrom/ps) is 0.039571997666937 0.043908447713074 0.000483253196113 total force (eV/Angstrom) is 1.137839984662226 41.074244930318059 109.845713169654687 average/maximum/minimum number of neighbor atoms per atom is 123.489137131988528 136 and 45 average/maximum/minimum host electron density per atom is 0.964543839974646 1.019939189075694 and 0.405370751584150 in total total force (eV/Angstrom) is 1.294327994038921 41.100522110679186 109.854275197574353 ave velocity (Angstrom/ps) is 0.039485433074840 0.043791197923709 0.000482773546324 ave kinetic energy (eV) is 0.001176626900115 global force vector length (eV/Angstrom) is 38.497003395966445 maximum force (eV/Angstrom) is 2.349365298290446 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.522727272727273 182 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.521548149184039 to 129.165461721140275 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.453226025434283 63.927963778313305 0.469011620074420 dynamics using ld at timestep 3210 dynamics using ld at timestep 3220 dynamics using ld at timestep 3230 dynamics using ld at timestep 3240 dynamics using ld at timestep 3250 dynamics using ld at timestep 3260 dynamics using ld at timestep 3270 dynamics using ld at timestep 3280 dynamics using ld at timestep 3290 dynamics using ld at timestep 3300 dynamics using ld at timestep 3310 dynamics using ld at timestep 3320 dynamics using ld at timestep 3330 dynamics using ld at timestep 3340 dynamics using ld at timestep 3350 dynamics using ld at timestep 3360 dynamics using ld at timestep 3370 dynamics using ld at timestep 3380 dynamics using ld at timestep 3390 dynamics using ld at timestep 3400 Update neighbor list at 3400 timestep and time 3400 6.799999999999473 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.112770432780533 0.000000000000000 and -4.449518402857171 ave velocity (Angstrom/ps) is -0.024681315433812 -0.034686428844897 0.000243546447288 total force (eV/Angstrom) is 0.176750524553890 0.013912684159658 0.059320364649674 average/maximum/minimum number of neighbor atoms per intpo is 117.646400000000000 135 and 45 average/maximum/minimum host electron density per intpo is 0.940282826044187 1.017078375377351 and 0.414432940288510 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.867971818906204 0.000000000000000 and -4.456750639935336 ave velocity (Angstrom/ps) is 0.014533055260337 0.052095106249579 0.000543966846512 total force (eV/Angstrom) is -18.413380176316942 11.184733183068403 123.646210053789659 average/maximum/minimum number of neighbor atoms per atom is 123.465991588309350 136 and 45 average/maximum/minimum host electron density per atom is 0.964293945349128 1.022263548090756 and 0.405190570320881 in total total force (eV/Angstrom) is -18.236629651763053 11.198645867228061 123.705530418439338 ave velocity (Angstrom/ps) is 0.014491079964563 0.052002214777937 0.000543645274729 ave kinetic energy (eV) is 0.001185548912481 global force vector length (eV/Angstrom) is 38.407013914893227 maximum force (eV/Angstrom) is 2.262816094968061 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.508522727272727 180 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.584094000017880 to 129.204235861301584 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.442626795531787 63.938086134661184 0.469011620074420 dynamics using ld at timestep 3410 dynamics using ld at timestep 3420 dynamics using ld at timestep 3430 dynamics using ld at timestep 3440 dynamics using ld at timestep 3450 dynamics using ld at timestep 3460 dynamics using ld at timestep 3470 dynamics using ld at timestep 3480 dynamics using ld at timestep 3490 dynamics using ld at timestep 3500 dynamics using ld at timestep 3510 dynamics using ld at timestep 3520 dynamics using ld at timestep 3530 dynamics using ld at timestep 3540 dynamics using ld at timestep 3550 dynamics using ld at timestep 3560 dynamics using ld at timestep 3570 dynamics using ld at timestep 3580 dynamics using ld at timestep 3590 dynamics using ld at timestep 3600 Update neighbor list at 3600 timestep and time 3600 7.199999999999429 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.113050145657309 0.000000000000000 and -4.449640567255239 ave velocity (Angstrom/ps) is 0.014550747212171 -0.002832946163507 -0.000596822166528 total force (eV/Angstrom) is -0.004624832568144 0.078018886727389 -0.145367378353254 average/maximum/minimum number of neighbor atoms per intpo is 117.700800000000001 135 and 45 average/maximum/minimum host electron density per intpo is 0.940466520640863 1.017673005920503 and 0.414751591050382 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.868447241292013 0.000000000000000 and -4.457116156474630 ave velocity (Angstrom/ps) is -0.006718616942223 0.034852875966395 0.000447423556006 total force (eV/Angstrom) is 13.440347806596778 -4.604953804834632 101.701468285527099 average/maximum/minimum number of neighbor atoms per atom is 123.429639154544731 135 and 45 average/maximum/minimum host electron density per atom is 0.963874139121682 1.019254411416969 and 0.405009337911616 in total total force (eV/Angstrom) is 13.435722974028634 -4.526934918107243 101.556100907173843 ave velocity (Angstrom/ps) is -0.006695850088249 0.034812536838101 0.000446305789170 ave kinetic energy (eV) is 0.001413408182559 global force vector length (eV/Angstrom) is 38.318241658360996 maximum force (eV/Angstrom) is 2.313634248869484 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.435064935064936 184 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.646110242454960 to 129.243539609859681 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.440933769722413 63.937556526264423 0.469011620074421 dynamics using ld at timestep 3610 dynamics using ld at timestep 3620 dynamics using ld at timestep 3630 dynamics using ld at timestep 3640 dynamics using ld at timestep 3650 dynamics using ld at timestep 3660 dynamics using ld at timestep 3670 dynamics using ld at timestep 3680 dynamics using ld at timestep 3690 dynamics using ld at timestep 3700 dynamics using ld at timestep 3710 dynamics using ld at timestep 3720 dynamics using ld at timestep 3730 dynamics using ld at timestep 3740 dynamics using ld at timestep 3750 dynamics using ld at timestep 3760 dynamics using ld at timestep 3770 dynamics using ld at timestep 3780 dynamics using ld at timestep 3790 dynamics using ld at timestep 3800 Update neighbor list at 3800 timestep and time 3800 7.599999999999385 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.113179712863283 0.000000000000000 and -4.449727331330309 ave velocity (Angstrom/ps) is -0.008146501247755 -0.035714433631122 -0.000495792357344 total force (eV/Angstrom) is -0.342664463144329 -0.210025637174250 -0.120759648747625 average/maximum/minimum number of neighbor atoms per intpo is 117.724800000000002 135 and 45 average/maximum/minimum host electron density per intpo is 0.940466075953066 1.014104804279123 and 0.415251602203292 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.868819772952442 0.000000000000000 and -4.458988834048466 ave velocity (Angstrom/ps) is -0.023876648781704 0.028379844878490 0.000394179032407 total force (eV/Angstrom) is -17.399307043026731 33.281480372369629 89.598738879597903 average/maximum/minimum number of neighbor atoms per atom is 123.436068472233387 135 and 45 average/maximum/minimum host electron density per atom is 0.963663454193615 1.016479015627652 and 0.404827007975869 in total total force (eV/Angstrom) is -17.741971506171062 33.071454735195381 89.477979230850281 ave velocity (Angstrom/ps) is -0.023859811138166 0.028311237981319 0.000393226401735 ave kinetic energy (eV) is 0.001344867860049 global force vector length (eV/Angstrom) is 38.554895405344176 maximum force (eV/Angstrom) is 2.175306250269338 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.436688311688314 188 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.703123433626685 to 129.329783533296393 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.433210453024287 63.932553474999068 0.469011620074421 dynamics using ld at timestep 3810 dynamics using ld at timestep 3820 dynamics using ld at timestep 3830 dynamics using ld at timestep 3840 dynamics using ld at timestep 3850 dynamics using ld at timestep 3860 dynamics using ld at timestep 3870 dynamics using ld at timestep 3880 dynamics using ld at timestep 3890 dynamics using ld at timestep 3900 dynamics using ld at timestep 3910 dynamics using ld at timestep 3920 dynamics using ld at timestep 3930 dynamics using ld at timestep 3940 dynamics using ld at timestep 3950 dynamics using ld at timestep 3960 dynamics using ld at timestep 3970 dynamics using ld at timestep 3980 dynamics using ld at timestep 3990 dynamics using ld at timestep 4000 Update neighbor list at 4000 timestep and time 4000 7.999999999999341 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.113184543904803 0.000000000000000 and -4.449840627500099 ave velocity (Angstrom/ps) is -0.023022152984220 0.018353825390224 -0.000381214011412 total force (eV/Angstrom) is 0.069458648031178 -0.086025737909593 -0.092851915592893 average/maximum/minimum number of neighbor atoms per intpo is 117.710400000000007 134 and 45 average/maximum/minimum host electron density per intpo is 0.940546959268010 1.013470805941552 and 0.414840537258291 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.869361416163354 0.000000000000000 and -4.461139681461731 ave velocity (Angstrom/ps) is -0.025174896181625 0.012360299806650 0.000365428613137 total force (eV/Angstrom) is -6.757121994701799 -18.072965358505030 83.063634023439576 average/maximum/minimum number of neighbor atoms per atom is 123.506201612687192 135 and 45 average/maximum/minimum host electron density per atom is 0.963582025249991 1.020849686864790 and 0.404644359477761 in total total force (eV/Angstrom) is -6.687663346670621 -18.158991096414624 82.970782107846688 ave velocity (Angstrom/ps) is -0.025172591872494 0.012366715312105 0.000364629402428 ave kinetic energy (eV) is 0.001447857417610 global force vector length (eV/Angstrom) is 38.560972479112735 maximum force (eV/Angstrom) is 2.342926194831358 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.354301948051948 183 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.758169137279747 to 129.584554219972006 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.434206602083329 63.930585987480406 0.469011620074421 dynamics using ld at timestep 4010 dynamics using ld at timestep 4020 dynamics using ld at timestep 4030 dynamics using ld at timestep 4040 dynamics using ld at timestep 4050 dynamics using ld at timestep 4060 dynamics using ld at timestep 4070 dynamics using ld at timestep 4080 dynamics using ld at timestep 4090 dynamics using ld at timestep 4100 dynamics using ld at timestep 4110 dynamics using ld at timestep 4120 dynamics using ld at timestep 4130 dynamics using ld at timestep 4140 dynamics using ld at timestep 4150 dynamics using ld at timestep 4160 dynamics using ld at timestep 4170 dynamics using ld at timestep 4180 dynamics using ld at timestep 4190 dynamics using ld at timestep 4200 Update neighbor list at 4200 timestep and time 4200 8.399999999999475 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.113207850813574 0.000000000000000 and -4.450049860472238 ave velocity (Angstrom/ps) is -0.012624045112528 0.009290296542673 -0.001204644304856 total force (eV/Angstrom) is -0.279572183069992 -0.153050106565777 -0.293414008839076 average/maximum/minimum number of neighbor atoms per intpo is 117.710400000000007 134 and 45 average/maximum/minimum host electron density per intpo is 0.940815953496714 1.015561565594717 and 0.414980486041864 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.869628190903496 0.000000000000000 and -4.459342275741729 ave velocity (Angstrom/ps) is 0.000454963709413 0.003176379323480 0.000330352033410 total force (eV/Angstrom) is 6.785317575554751 -12.427415235149276 75.090563288204464 average/maximum/minimum number of neighbor atoms per atom is 123.531490262262579 135 and 45 average/maximum/minimum host electron density per atom is 0.963521456113737 1.015708105868263 and 0.404460380186267 in total total force (eV/Angstrom) is 6.505745392484758 -12.580465341715053 74.797149279365385 ave velocity (Angstrom/ps) is 0.000440963860530 0.003182923696859 0.000328708964194 ave kinetic energy (eV) is 0.001262691363616 global force vector length (eV/Angstrom) is 38.271966489437027 maximum force (eV/Angstrom) is 2.347356106975382 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.309253246753244 180 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.813223232293512 to 129.584554219972006 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.441548795803087 63.930594378841107 0.469011620074419 dynamics using ld at timestep 4210 dynamics using ld at timestep 4220 dynamics using ld at timestep 4230 dynamics using ld at timestep 4240 dynamics using ld at timestep 4250 dynamics using ld at timestep 4260 dynamics using ld at timestep 4270 dynamics using ld at timestep 4280 dynamics using ld at timestep 4290 dynamics using ld at timestep 4300 dynamics using ld at timestep 4310 dynamics using ld at timestep 4320 dynamics using ld at timestep 4330 dynamics using ld at timestep 4340 dynamics using ld at timestep 4350 dynamics using ld at timestep 4360 dynamics using ld at timestep 4370 dynamics using ld at timestep 4380 dynamics using ld at timestep 4390 dynamics using ld at timestep 4400 timestep and time 4400 8.799999999999608 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.113164574330701 0.000000000000000 and -4.449910258319190 ave velocity (Angstrom/ps) is -0.026531744832754 -0.026388760113350 -0.000965263515243 total force (eV/Angstrom) is 0.257836708685144 0.184335803004947 -0.235108269264130 average/maximum/minimum number of neighbor atoms per intpo is 117.710400000000007 134 and 45 average/maximum/minimum host electron density per intpo is 0.940798538685839 1.012543722234648 and 0.415702086142973 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.869695388331607 0.000000000000000 and -4.459328237522920 ave velocity (Angstrom/ps) is -0.012075275337888 -0.002440472549445 0.000352940372175 total force (eV/Angstrom) is -12.862581085787406 4.293390918258222 80.224998406153176 average/maximum/minimum number of neighbor atoms per atom is 123.531490262262579 135 and 45 average/maximum/minimum host electron density per atom is 0.963411123323723 1.014721807570342 and 0.404275155524011 in total total force (eV/Angstrom) is -12.604744377102262 4.477726721263169 79.989890136889045 ave velocity (Angstrom/ps) is -0.012090749628873 -0.002466106938981 0.000351529358889 ave kinetic energy (eV) is 0.001091707287083 global force vector length (eV/Angstrom) is 37.586655959145681 maximum force (eV/Angstrom) is 2.279629378889087 average/maximum/minimum number of neighbor cells per cell is 22.214285714285715 27 and 14 average/maximum/minimum number of atomps per cell is 42.309253246753244 180 and 0 box boundaries/lengths are (Angstrom) x from -0.359258495608202 to 77.240567314346990 length is 77.599825809955192 y from -1.813223232293512 to 129.584554219972006 length is 129.576152773434387 z from -25.047500024535243 to 25.919686176571638 length is 50.967186201106884 center of mass (Angstrom) is at 38.436275426136270 63.926902096356400 0.469011620074421 dynamics using ld at timestep 4410 dynamics using ld at timestep 4420 dynamics using ld at timestep 4430 dynamics using ld at timestep 4440 dynamics using ld at timestep 4450 dynamics using ld at timestep 4460 dynamics using ld at timestep 4470 dynamics using ld at timestep 4480 dynamics using ld at timestep 4490 dynamics using ld at timestep 4500 Elapsed time (in h) Total time (%) 0.653059876457685 Interaction time (%) 0.686519226940970( 105.123473618494927) Neighbor time (%) 0.005295955671204( 0.810944886084671) Communication time (%) 0.222093938671880( 34.008204557989103) Input/Output time (%) 0.035348016247153( 5.412676160551670) Other time (%) -0.296197261073523( -45.355299223120376)