Concurrent Atomistic-Continuum (CAC) Simulator PI: Prof. David L. McDowell (Georgia Tech) Contact: david.mcdowell@me.gatech.edu Version: 1.0 There are 13 elements 104 nodes 78975 atoms, and 8064 cells The system contains 1 grains The lattice space of grain 1 is x 2.556191013989356 y 4.427452710080598 z 6.261363669361488 The unit length of grain 1 is x 5.112382027978740 y 2.951635140053730 z 2.087121223120497 The boundaries of grain 1 prior to modification are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -1.043560611560248 to 97.051131655019105 length is 98.094692266579358 The boundary conditions are p in the x direction p in the y direction s in the z direction The periodic bounary conditions are applied on direction 1 with periodic length 132.921932727447228 The periodic bounary conditions are applied on direction 2 with periodic length 97.403948022962908 The box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 The lattice_space_max are x 2.556191013989356 y 4.427452710080598 z 6.261363669361488 The box contains number of lattice_space_max x 52.000000000000291 y 21.999997380252033 z 15.333332537713462 In coarse-grained domain, there are 13 elements with 104 and nodes There are 1 element types The 1 type contains 2197 atoms per element In atomistic domain, there are 78975 atoms There are 28561 atomaps in mapping configuration The unit cell volume is 11.810408343750002 Angstrom^3 The lattice name is Cu , the type is fcc , and the lattice parameter is 3.615000000000000 Angstrom The atomic mass is 63.545999999999999 g/mol The potential type is eam The cutoff radius are 5.606789999999999 and 6.606789999999999 Angstrom No modify 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 0 elements 0 nodes and 416 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 -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to -18.078765232829078 length is 17.709810840322390 z from 95.172727655085325 to 96.007571162668171 length is 0.834843507582846 Group 2 has 3 elements 12 nodes and 169 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 -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -18.078765232829078 to 10.699677382694809 length is 28.778442615523886 z from 95.172727655085325 to 96.007571162668171 length is 0.834843507582846 Group 3 has 2 elements 8 nodes and 858 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 -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from 10.699677382694809 to 61.615371949811447 length is 50.915694567116638 z from 95.172727655085325 to 96.007571162668171 length is 0.834843507582846 Group 4 has 0 elements 0 nodes and 4576 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 -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 3.130681715471448 length is 3.130681834680744 Group 1 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom Group 2 is assigned displacement -0.001000000000000 0.000577350000000 -0.001633000000000 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 -2.859385593520795 0.000000000000000 and -3.540218315922718 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.000000000790035 0.000012349917298 0.034706789985030 average/maximum/minimum number of neighbor atoms per intpo is 82.384615384615387 86 and 52 average/maximum/minimum host electron density per intpo is 0.978771374992448 1.000060564904167 and 0.728904777663034 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.270244774946196 0.000000000000000 and -3.540219451753839 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.000000349034066 -0.004193543860803 185.466965576528651 average/maximum/minimum number of neighbor atoms per atom is 83.732345679012340 86 and 52 average/maximum/minimum host electron density per atom is 0.986983921278102 1.000062475119144 and 0.728904777663031 in total total force (eV/Angstrom) is -0.000000349824101 -0.004181193943505 185.501672366513674 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 5.168989783645581 maximum force (eV/Angstrom) is 0.134954537858145 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 27.000000000000000 60 and 22 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.821918610226007 12.913403737735068 48.003785244065369 quasi-statics using cg at timestep 10 quasi-statics using cg at timestep 20 quasi-statics using cg at timestep 30 quasi-statics using cg at timestep 40 quasi-statics using cg at timestep 50 quasi-statics using cg at timestep 60 quasi-statics using cg at timestep 70 quasi-statics using cg at timestep 80 quasi-statics using cg at timestep 90 quasi-statics using cg at timestep 100 quasi-statics using cg at timestep 110 quasi-statics using cg at timestep 120 quasi-statics using cg at timestep 130 quasi-statics using cg at timestep 140 quasi-statics using cg at timestep 150 quasi-statics using cg at timestep 160 quasi-statics using cg at timestep 170 quasi-statics using cg at timestep 180 quasi-statics using cg at timestep 190 quasi-statics using cg at timestep 200 timestep and time 200 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.859166813997466 0.000000000000000 and -3.540336839854141 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.006437295118794 0.005247741132272 -0.079008481970840 average/maximum/minimum number of neighbor atoms per intpo is 82.384615384615387 86 and 52 average/maximum/minimum host electron density per intpo is 0.982397261666193 1.019429979437576 and 0.721439252402746 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.270128214688824 0.000000000000000 and -3.545978693607510 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -12.654210644360230 4.503834424203525 -31.271777662187834 average/maximum/minimum number of neighbor atoms per atom is 83.732345679012340 86 and 52 average/maximum/minimum host electron density per atom is 0.987720562831158 1.039564534503899 and 0.681933198121127 in total total force (eV/Angstrom) is -12.660647939479023 4.509082165335798 -31.350786144158675 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 0.538923532028489 maximum force (eV/Angstrom) is 0.026711384791047 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 27.000000000000000 60 and 22 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.821901223467009 12.913410857979239 48.003720793335333 quasi-statics using cg at timestep 210 quasi-statics using cg at timestep 220 quasi-statics using cg at timestep 230 quasi-statics using cg at timestep 240 quasi-statics using cg at timestep 250 quasi-statics using cg at timestep 260 quasi-statics using cg at timestep 270 quasi-statics using cg at timestep 280 quasi-statics using cg at timestep 290 quasi-statics using cg at timestep 300 quasi-statics using cg at timestep 310 quasi-statics using cg at timestep 320 quasi-statics using cg at timestep 330 quasi-statics using cg at timestep 340 quasi-statics using cg at timestep 350 quasi-statics using cg at timestep 360 quasi-statics using cg at timestep 370 quasi-statics using cg at timestep 380 quasi-statics using cg at timestep 390 quasi-statics using cg at timestep 400 Update neighbor list at 400 timestep and time 400 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.858594291950364 0.000000000000000 and -3.540327322636625 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.023427132561396 0.009304294286811 -0.157351067959453 average/maximum/minimum number of neighbor atoms per intpo is 82.790153846153842 92 and 44 average/maximum/minimum host electron density per intpo is 0.981372714529967 1.035729681633791 and 0.502683307791447 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.269440718523957 0.000000000000000 and -3.546888421469720 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -17.947922141621568 9.149318471909035 -39.189198396881388 average/maximum/minimum number of neighbor atoms per atom is 83.726229819563159 96 and 40 average/maximum/minimum host electron density per atom is 0.987563903237962 1.057173776095458 and 0.421354347842471 in total total force (eV/Angstrom) is -17.971349274182963 9.158622766195847 -39.346549464840841 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 2.157796162755586 maximum force (eV/Angstrom) is 0.111374743439292 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.833829365079364 51 and 22 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.821887328001793 12.913420451936398 48.003688452711955 quasi-statics using cg at timestep 410 quasi-statics using cg at timestep 420 quasi-statics using cg at timestep 430 quasi-statics using cg at timestep 440 quasi-statics using cg at timestep 450 quasi-statics using cg at timestep 460 quasi-statics using cg at timestep 470 quasi-statics using cg at timestep 480 quasi-statics using cg at timestep 490 quasi-statics using cg at timestep 500 quasi-statics using cg at timestep 510 quasi-statics using cg at timestep 520 quasi-statics using cg at timestep 530 quasi-statics using cg at timestep 540 quasi-statics using cg at timestep 550 quasi-statics using cg at timestep 560 quasi-statics using cg at timestep 570 quasi-statics using cg at timestep 580 quasi-statics using cg at timestep 590 quasi-statics using cg at timestep 600 timestep and time 600 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.857730940330125 0.000000000000000 and -3.540224946681938 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.041858548928083 0.011607177800157 -0.200136527370085 average/maximum/minimum number of neighbor atoms per intpo is 82.790153846153842 92 and 44 average/maximum/minimum host electron density per intpo is 0.984453002555352 1.049140626551603 and 0.502784325554918 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.269132819690162 0.000000000000000 and -3.549421463444008 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -9.369609091764252 4.095422534802565 -71.007808764577121 average/maximum/minimum number of neighbor atoms per atom is 83.726229819563159 96 and 40 average/maximum/minimum host electron density per atom is 0.988530491450405 1.067085844595179 and 0.441027875554762 in total total force (eV/Angstrom) is -9.411467640692335 4.107029712602722 -71.207945291947212 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 0.828742612584548 maximum force (eV/Angstrom) is 0.045125447014814 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.833829365079364 51 and 22 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.821899329725639 12.913410529328072 48.003669084793522 quasi-statics using cg at timestep 610 quasi-statics using cg at timestep 620 quasi-statics using cg at timestep 630 quasi-statics using cg at timestep 640 quasi-statics using cg at timestep 650 quasi-statics using cg at timestep 660 quasi-statics using cg at timestep 670 quasi-statics using cg at timestep 680 quasi-statics using cg at timestep 690 quasi-statics using cg at timestep 700 quasi-statics using cg at timestep 710 quasi-statics using cg at timestep 720 quasi-statics using cg at timestep 730 quasi-statics using cg at timestep 740 quasi-statics using cg at timestep 750 quasi-statics using cg at timestep 760 quasi-statics using cg at timestep 770 quasi-statics using cg at timestep 780 quasi-statics using cg at timestep 790 quasi-statics using cg at timestep 800 Update neighbor list at 800 timestep and time 800 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.856588720611962 0.000000000000000 and -3.540229409236455 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.119695879508431 0.069178347461635 -0.270840268501966 average/maximum/minimum number of neighbor atoms per intpo is 84.896615384615387 102 and 43 average/maximum/minimum host electron density per intpo is 0.987339770541428 1.061301539514705 and 0.502674637078587 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.268865575009640 0.000000000000000 and -3.549964368163186 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -10.618931220991300 11.440367838106493 -87.798942769224581 average/maximum/minimum number of neighbor atoms per atom is 84.057233301677741 106 and 40 average/maximum/minimum host electron density per atom is 0.989470970113133 1.069060837042086 and 0.426264342099706 in total total force (eV/Angstrom) is -10.738627100499730 11.509546185568128 -88.069783037726552 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 1.193679258552020 maximum force (eV/Angstrom) is 0.119877309042946 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.865079365079364 51 and 19 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.837948518960019 12.913430997132865 48.003639220845407 quasi-statics using cg at timestep 810 quasi-statics using cg at timestep 820 quasi-statics using cg at timestep 830 quasi-statics using cg at timestep 840 quasi-statics using cg at timestep 850 quasi-statics using cg at timestep 860 quasi-statics using cg at timestep 870 quasi-statics using cg at timestep 880 quasi-statics using cg at timestep 890 quasi-statics using cg at timestep 900 quasi-statics using cg at timestep 910 quasi-statics using cg at timestep 920 quasi-statics using cg at timestep 930 quasi-statics using cg at timestep 940 quasi-statics using cg at timestep 950 quasi-statics using cg at timestep 960 quasi-statics using cg at timestep 970 quasi-statics using cg at timestep 980 quasi-statics using cg at timestep 990 quasi-statics using cg at timestep 1000 Update neighbor list at 1000 timestep and time 1000 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.855716811505902 0.000000000000000 and -3.540240818524478 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.146470493689764 0.038761667201438 -0.297696762105805 average/maximum/minimum number of neighbor atoms per intpo is 85.509538461538455 104 and 42 average/maximum/minimum host electron density per intpo is 0.989340911154490 1.070743960593314 and 0.468794453717850 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.268568067532810 0.000000000000000 and -3.553255206052332 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -18.323158584164002 8.140461032799847 -97.871133276301720 average/maximum/minimum number of neighbor atoms per atom is 84.176043051598612 106 and 40 average/maximum/minimum host electron density per atom is 0.990728678124341 1.080000668674970 and 0.424523069636139 in total total force (eV/Angstrom) is -18.469629077853764 8.179222700001285 -98.168830038407521 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 1.210941189663186 maximum force (eV/Angstrom) is 0.157810077817191 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.876860119047620 51 and 19 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.840393955175756 12.913424991451842 48.003583251925761 quasi-statics using cg at timestep 1010 quasi-statics using cg at timestep 1020 quasi-statics using cg at timestep 1030 quasi-statics using cg at timestep 1040 quasi-statics using cg at timestep 1050 quasi-statics using cg at timestep 1060 quasi-statics using cg at timestep 1070 quasi-statics using cg at timestep 1080 quasi-statics using cg at timestep 1090 quasi-statics using cg at timestep 1100 quasi-statics using cg at timestep 1110 quasi-statics using cg at timestep 1120 quasi-statics using cg at timestep 1130 quasi-statics using cg at timestep 1140 quasi-statics using cg at timestep 1150 quasi-statics using cg at timestep 1160 quasi-statics using cg at timestep 1170 quasi-statics using cg at timestep 1180 quasi-statics using cg at timestep 1190 quasi-statics using cg at timestep 1200 Update neighbor list at 1200 timestep and time 1200 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.854532372234870 0.000000000000000 and -3.540273802272444 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.113362674276592 0.083992680700673 -0.298619099969136 average/maximum/minimum number of neighbor atoms per intpo is 86.231384615384613 106 and 41 average/maximum/minimum host electron density per intpo is 0.991180642558665 1.078871123466429 and 0.432963821348344 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.268278140648888 0.000000000000000 and -3.560726168390307 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -23.919301208808232 15.121979300632479 -103.912635499318824 average/maximum/minimum number of neighbor atoms per atom is 84.285128205128203 106 and 40 average/maximum/minimum host electron density per atom is 0.991999073550709 1.080147286262856 and 0.393060460962079 in total total force (eV/Angstrom) is -24.032663883084822 15.205971981333152 -104.211254599287955 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 1.238118280170492 maximum force (eV/Angstrom) is 0.191803538091709 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.880084325396826 51 and 20 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.839165411557602 12.913443913973948 48.003588610516061 quasi-statics using cg at timestep 1210 quasi-statics using cg at timestep 1220 quasi-statics using cg at timestep 1230 quasi-statics using cg at timestep 1240 quasi-statics using cg at timestep 1250 quasi-statics using cg at timestep 1260 quasi-statics using cg at timestep 1270 quasi-statics using cg at timestep 1280 quasi-statics using cg at timestep 1290 quasi-statics using cg at timestep 1300 quasi-statics using cg at timestep 1310 quasi-statics using cg at timestep 1320 quasi-statics using cg at timestep 1330 quasi-statics using cg at timestep 1340 quasi-statics using cg at timestep 1350 quasi-statics using cg at timestep 1360 quasi-statics using cg at timestep 1370 quasi-statics using cg at timestep 1380 quasi-statics using cg at timestep 1390 quasi-statics using cg at timestep 1400 timestep and time 1400 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.853349735695573 0.000000000000000 and -3.540354166705707 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.115433597092489 0.121831143028191 -0.355551308392458 average/maximum/minimum number of neighbor atoms per intpo is 86.231384615384613 106 and 41 average/maximum/minimum host electron density per intpo is 0.993184001247198 1.078259583055425 and 0.399732264508842 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.267955121476074 0.000000000000000 and -3.554334607220603 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -38.036873426215095 27.342467591567623 -126.633206293521937 average/maximum/minimum number of neighbor atoms per atom is 84.285128205128203 106 and 40 average/maximum/minimum host electron density per atom is 0.993255793079731 1.084320637539683 and 0.333332156216070 in total total force (eV/Angstrom) is -38.152307023307586 27.464298734595815 -126.988757601914401 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 1.295150425469278 maximum force (eV/Angstrom) is 0.065553749115992 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.880084325396826 51 and 20 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.821860599960132 12.913454227977606 48.003598334564543 quasi-statics using cg at timestep 1410 quasi-statics using cg at timestep 1420 quasi-statics using cg at timestep 1430 quasi-statics using cg at timestep 1440 quasi-statics using cg at timestep 1450 quasi-statics using cg at timestep 1460 quasi-statics using cg at timestep 1470 quasi-statics using cg at timestep 1480 quasi-statics using cg at timestep 1490 quasi-statics using cg at timestep 1500 quasi-statics using cg at timestep 1510 quasi-statics using cg at timestep 1520 quasi-statics using cg at timestep 1530 quasi-statics using cg at timestep 1540 quasi-statics using cg at timestep 1550 quasi-statics using cg at timestep 1560 quasi-statics using cg at timestep 1570 quasi-statics using cg at timestep 1580 quasi-statics using cg at timestep 1590 quasi-statics using cg at timestep 1600 Update neighbor list at 1600 timestep and time 1600 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.852332003276316 0.000000000000000 and -3.540391985600391 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.156174530945846 0.120570462668547 -0.420708974845335 average/maximum/minimum number of neighbor atoms per intpo is 87.604307692307685 107 and 37 average/maximum/minimum host electron density per intpo is 0.995129255600721 1.088616245568438 and 0.372159670928680 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.267485421195662 0.000000000000000 and -3.552282882868450 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -55.025424233475007 33.433338822905576 -152.978505730081935 average/maximum/minimum number of neighbor atoms per atom is 84.563469452358348 108 and 36 average/maximum/minimum host electron density per atom is 0.994678385111742 1.097336046637560 and 0.285575020177334 in total total force (eV/Angstrom) is -55.181598764420855 33.553909285574122 -153.399214704927260 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 1.502320063785213 maximum force (eV/Angstrom) is 0.028095137813998 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.883680555555557 51 and 20 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.853986872609937 12.913451002564546 48.003593866864648 quasi-statics using cg at timestep 1610 quasi-statics using cg at timestep 1620 quasi-statics using cg at timestep 1630 quasi-statics using cg at timestep 1640 quasi-statics using cg at timestep 1650 quasi-statics using cg at timestep 1660 quasi-statics using cg at timestep 1670 quasi-statics using cg at timestep 1680 quasi-statics using cg at timestep 1690 quasi-statics using cg at timestep 1700 quasi-statics using cg at timestep 1710 quasi-statics using cg at timestep 1720 quasi-statics using cg at timestep 1730 quasi-statics using cg at timestep 1740 quasi-statics using cg at timestep 1750 quasi-statics using cg at timestep 1760 quasi-statics using cg at timestep 1770 quasi-statics using cg at timestep 1780 quasi-statics using cg at timestep 1790 quasi-statics using cg at timestep 1800 timestep and time 1800 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.851379213581962 0.000000000000000 and -3.540299789643249 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.166797123928794 0.103224145994196 -0.372053131930556 average/maximum/minimum number of neighbor atoms per intpo is 87.604307692307685 107 and 37 average/maximum/minimum host electron density per intpo is 0.996358197472939 1.098387403224064 and 0.351036669046909 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.266909261768755 0.000000000000000 and -3.555238557622035 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -56.387400969931711 32.148498056344160 -152.487214626474753 average/maximum/minimum number of neighbor atoms per atom is 84.563469452358348 108 and 36 average/maximum/minimum host electron density per atom is 0.996365146921148 1.109821136501485 and 0.267043656042138 in total total force (eV/Angstrom) is -56.554198093860506 32.251722202338357 -152.859267758405309 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 1.581290405390844 maximum force (eV/Angstrom) is 0.073301741399954 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.883680555555557 51 and 20 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.821851618360313 12.913443388593402 48.003617685527900 quasi-statics using cg at timestep 1810 quasi-statics using cg at timestep 1820 quasi-statics using cg at timestep 1830 quasi-statics using cg at timestep 1840 quasi-statics using cg at timestep 1850 quasi-statics using cg at timestep 1860 quasi-statics using cg at timestep 1870 quasi-statics using cg at timestep 1880 quasi-statics using cg at timestep 1890 quasi-statics using cg at timestep 1900 quasi-statics using cg at timestep 1910 quasi-statics using cg at timestep 1920 quasi-statics using cg at timestep 1930 quasi-statics using cg at timestep 1940 quasi-statics using cg at timestep 1950 quasi-statics using cg at timestep 1960 quasi-statics using cg at timestep 1970 quasi-statics using cg at timestep 1980 quasi-statics using cg at timestep 1990 quasi-statics using cg at timestep 2000 Update neighbor list at 2000 timestep and time 2000 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.850450029546373 0.000000000000000 and -3.540040825621449 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.169249965425200 0.107031997810376 -0.319671020645303 average/maximum/minimum number of neighbor atoms per intpo is 88.775999999999996 107 and 33 average/maximum/minimum host electron density per intpo is 0.997982636562313 1.108892285262613 and 0.336184498620605 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.266291248478104 0.000000000000000 and -3.560891512060131 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -46.511308644504183 29.723074737240925 -141.399785622208583 average/maximum/minimum number of neighbor atoms per atom is 84.969813232035449 108 and 34 average/maximum/minimum host electron density per atom is 0.997923111575724 1.118337587878052 and 0.277865053644165 in total total force (eV/Angstrom) is -46.680558609929385 29.830106735051302 -141.719456642853885 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 1.663882695146838 maximum force (eV/Angstrom) is 0.103453625793431 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.716889880952380 51 and 19 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 66.198398408773485 12.913440491380943 48.003642268274838 quasi-statics using cg at timestep 2010 quasi-statics using cg at timestep 2020 quasi-statics using cg at timestep 2030 quasi-statics using cg at timestep 2040 quasi-statics using cg at timestep 2050 quasi-statics using cg at timestep 2060 quasi-statics using cg at timestep 2070 quasi-statics using cg at timestep 2080 quasi-statics using cg at timestep 2090 quasi-statics using cg at timestep 2100 quasi-statics using cg at timestep 2110 quasi-statics using cg at timestep 2120 quasi-statics using cg at timestep 2130 quasi-statics using cg at timestep 2140 quasi-statics using cg at timestep 2150 quasi-statics using cg at timestep 2160 quasi-statics using cg at timestep 2170 quasi-statics using cg at timestep 2180 quasi-statics using cg at timestep 2190 quasi-statics using cg at timestep 2200 Update neighbor list at 2200 timestep and time 2200 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.849201880557872 0.000000000000000 and -3.540099280392697 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.240843852921612 0.160861757635254 -0.369031301716671 average/maximum/minimum number of neighbor atoms per intpo is 89.140307692307687 106 and 32 average/maximum/minimum host electron density per intpo is 0.999745833262307 1.118494872501394 and 0.326607547219226 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.265623679058792 0.000000000000000 and -3.562239604162007 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -57.478187833551551 37.969634833019512 -152.412844480804409 average/maximum/minimum number of neighbor atoms per atom is 85.250079138968033 108 and 33 average/maximum/minimum host electron density per atom is 0.999311466141591 1.116916297071000 and 0.273274522223682 in total total force (eV/Angstrom) is -57.719031686473166 38.130496590654765 -152.781875782521070 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 1.779509974947520 maximum force (eV/Angstrom) is 0.170822348925047 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.702008928571427 51 and 19 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.913337412430380 12.913437155721045 48.003681642881631 quasi-statics using cg at timestep 2210 quasi-statics using cg at timestep 2220 quasi-statics using cg at timestep 2230 quasi-statics using cg at timestep 2240 quasi-statics using cg at timestep 2250 quasi-statics using cg at timestep 2260 quasi-statics using cg at timestep 2270 quasi-statics using cg at timestep 2280 quasi-statics using cg at timestep 2290 quasi-statics using cg at timestep 2300 quasi-statics using cg at timestep 2310 quasi-statics using cg at timestep 2320 quasi-statics using cg at timestep 2330 quasi-statics using cg at timestep 2340 quasi-statics using cg at timestep 2350 quasi-statics using cg at timestep 2360 quasi-statics using cg at timestep 2370 quasi-statics using cg at timestep 2380 quasi-statics using cg at timestep 2390 quasi-statics using cg at timestep 2400 timestep and time 2400 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.848073147648767 0.000000000000000 and -3.540261250269515 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.317086613562109 0.169169280788338 -0.425486330530542 average/maximum/minimum number of neighbor atoms per intpo is 89.140307692307687 106 and 32 average/maximum/minimum host electron density per intpo is 1.001904013197365 1.124713592031826 and 0.321082664724412 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.264861521614376 0.000000000000000 and -3.563915889622167 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -71.158296827472810 43.683134264979209 -152.375309623148354 average/maximum/minimum number of neighbor atoms per atom is 85.250079138968033 108 and 33 average/maximum/minimum host electron density per atom is 1.000654829206524 1.123839030328673 and 0.254690458686881 in total total force (eV/Angstrom) is -71.475383441034921 43.852303545767548 -152.800795953678886 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 1.955073021231118 maximum force (eV/Angstrom) is 0.031483112578002 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.702008928571427 51 and 19 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.821811063875060 12.913465023574760 48.003601318367615 quasi-statics using cg at timestep 2410 quasi-statics using cg at timestep 2420 quasi-statics using cg at timestep 2430 quasi-statics using cg at timestep 2440 quasi-statics using cg at timestep 2450 quasi-statics using cg at timestep 2460 quasi-statics using cg at timestep 2470 quasi-statics using cg at timestep 2480 quasi-statics using cg at timestep 2490 quasi-statics using cg at timestep 2500 quasi-statics using cg at timestep 2510 quasi-statics using cg at timestep 2520 quasi-statics using cg at timestep 2530 quasi-statics using cg at timestep 2540 quasi-statics using cg at timestep 2550 quasi-statics using cg at timestep 2560 quasi-statics using cg at timestep 2570 quasi-statics using cg at timestep 2580 quasi-statics using cg at timestep 2590 quasi-statics using cg at timestep 2600 Update neighbor list at 2600 timestep and time 2600 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.846894466363982 0.000000000000000 and -3.540363095415283 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.216648227172342 0.215607148381924 -0.426108811736493 average/maximum/minimum number of neighbor atoms per intpo is 89.265846153846155 109 and 27 average/maximum/minimum host electron density per intpo is 1.003932081574784 1.132735273573761 and 0.317681432417202 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.264134354582993 0.000000000000000 and -3.563486710142572 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -77.215257399321843 58.326777901752450 -151.664120914246524 average/maximum/minimum number of neighbor atoms per atom is 85.852092434314656 110 and 26 average/maximum/minimum host electron density per atom is 1.002030714591624 1.124203546841011 and 0.244707475856052 in total total force (eV/Angstrom) is -77.431905626494185 58.542385050134378 -152.090229725983022 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 2.103955549740331 maximum force (eV/Angstrom) is 0.243620551612765 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.620287698412699 51 and 19 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.888485485571010 12.913558107508115 48.003427267786030 quasi-statics using cg at timestep 2610 quasi-statics using cg at timestep 2620 quasi-statics using cg at timestep 2630 quasi-statics using cg at timestep 2640 quasi-statics using cg at timestep 2650 quasi-statics using cg at timestep 2660 quasi-statics using cg at timestep 2670 quasi-statics using cg at timestep 2680 quasi-statics using cg at timestep 2690 quasi-statics using cg at timestep 2700 quasi-statics using cg at timestep 2710 quasi-statics using cg at timestep 2720 quasi-statics using cg at timestep 2730 quasi-statics using cg at timestep 2740 quasi-statics using cg at timestep 2750 quasi-statics using cg at timestep 2760 quasi-statics using cg at timestep 2770 quasi-statics using cg at timestep 2780 quasi-statics using cg at timestep 2790 quasi-statics using cg at timestep 2800 timestep and time 2800 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.845284619633139 0.000000000000000 and -3.540140116683338 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.162643573474354 0.255877028521396 -0.556631795700378 average/maximum/minimum number of neighbor atoms per intpo is 89.265846153846155 109 and 27 average/maximum/minimum host electron density per intpo is 1.005925081076770 1.141239505013811 and 0.313184353780187 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.263377574029985 0.000000000000000 and -3.564252821530272 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -93.235241808622433 82.077363302707141 -191.069374527715922 average/maximum/minimum number of neighbor atoms per atom is 85.852092434314656 110 and 26 average/maximum/minimum host electron density per atom is 1.003305437491635 1.132188112137232 and 0.222596468341979 in total total force (eV/Angstrom) is -93.397885382096788 82.333240331228538 -191.626006323416306 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 2.247304464507320 maximum force (eV/Angstrom) is 0.039725242633347 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.620287698412699 51 and 19 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.821855136375632 12.913473692062798 48.003626606779711 quasi-statics using cg at timestep 2810 quasi-statics using cg at timestep 2820 quasi-statics using cg at timestep 2830 quasi-statics using cg at timestep 2840 quasi-statics using cg at timestep 2850 quasi-statics using cg at timestep 2860 quasi-statics using cg at timestep 2870 quasi-statics using cg at timestep 2880 quasi-statics using cg at timestep 2890 quasi-statics using cg at timestep 2900 quasi-statics using cg at timestep 2910 quasi-statics using cg at timestep 2920 quasi-statics using cg at timestep 2930 quasi-statics using cg at timestep 2940 quasi-statics using cg at timestep 2950 quasi-statics using cg at timestep 2960 quasi-statics using cg at timestep 2970 quasi-statics using cg at timestep 2980 quasi-statics using cg at timestep 2990 quasi-statics using cg at timestep 3000 Update neighbor list at 3000 timestep and time 3000 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.843594189517865 0.000000000000000 and -3.539896554573821 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.187510110888968 0.167002962907838 -0.682524049134744 average/maximum/minimum number of neighbor atoms per intpo is 89.865230769230763 107 and 26 average/maximum/minimum host electron density per intpo is 1.008339507505387 1.149247068400847 and 0.308874768796364 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.262476320085093 0.000000000000000 and -3.564543448191527 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -106.221612873275291 86.001659145312317 -231.303683966230381 average/maximum/minimum number of neighbor atoms per atom is 86.446103197214313 110 and 25 average/maximum/minimum host electron density per atom is 1.004643430941593 1.145143330845614 and 0.206668218933233 in total total force (eV/Angstrom) is -106.409122984164256 86.168662108220161 -231.986208015365122 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 2.520216474263121 maximum force (eV/Angstrom) is 0.041541288553307 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.646329365079364 51 and 19 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.889835696121949 12.913459514179792 48.003607724709653 quasi-statics using cg at timestep 3010 quasi-statics using cg at timestep 3020 quasi-statics using cg at timestep 3030 quasi-statics using cg at timestep 3040 quasi-statics using cg at timestep 3050 quasi-statics using cg at timestep 3060 quasi-statics using cg at timestep 3070 quasi-statics using cg at timestep 3080 quasi-statics using cg at timestep 3090 quasi-statics using cg at timestep 3100 quasi-statics using cg at timestep 3110 quasi-statics using cg at timestep 3120 quasi-statics using cg at timestep 3130 quasi-statics using cg at timestep 3140 quasi-statics using cg at timestep 3150 quasi-statics using cg at timestep 3160 quasi-statics using cg at timestep 3170 quasi-statics using cg at timestep 3180 quasi-statics using cg at timestep 3190 quasi-statics using cg at timestep 3200 timestep and time 3200 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.842055613954479 0.000000000000000 and -3.541663512617372 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.281356265928958 0.128971409933880 -0.676193380878791 average/maximum/minimum number of neighbor atoms per intpo is 89.865230769230763 107 and 26 average/maximum/minimum host electron density per intpo is 1.010786896444856 1.156425642483570 and 0.314175471781963 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.261441555244201 0.000000000000000 and -3.565496865765560 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -108.728700548926057 80.291533689463080 -247.715424185869324 average/maximum/minimum number of neighbor atoms per atom is 86.446103197214313 110 and 25 average/maximum/minimum host electron density per atom is 1.006185582932865 1.159355652539399 and 0.217760504397632 in total total force (eV/Angstrom) is -109.010056814855020 80.420505099396962 -248.391617566748124 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 2.685424049172609 maximum force (eV/Angstrom) is 0.038652085032508 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.646329365079364 51 and 19 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.821839075570864 12.913453257973980 48.003599414906297 quasi-statics using cg at timestep 3210 quasi-statics using cg at timestep 3220 quasi-statics using cg at timestep 3230 quasi-statics using cg at timestep 3240 quasi-statics using cg at timestep 3250 quasi-statics using cg at timestep 3260 quasi-statics using cg at timestep 3270 quasi-statics using cg at timestep 3280 quasi-statics using cg at timestep 3290 quasi-statics using cg at timestep 3300 quasi-statics using cg at timestep 3310 quasi-statics using cg at timestep 3320 quasi-statics using cg at timestep 3330 quasi-statics using cg at timestep 3340 quasi-statics using cg at timestep 3350 quasi-statics using cg at timestep 3360 quasi-statics using cg at timestep 3370 quasi-statics using cg at timestep 3380 quasi-statics using cg at timestep 3390 quasi-statics using cg at timestep 3400 Update neighbor list at 3400 timestep and time 3400 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.840332985371114 0.000000000000000 and -3.540561325313140 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.331130769139100 0.135826076451309 -0.570231764118340 average/maximum/minimum number of neighbor atoms per intpo is 90.147692307692310 111 and 24 average/maximum/minimum host electron density per intpo is 1.013008130030514 1.163656227165264 and 0.314034738346039 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.260364762609504 0.000000000000000 and -3.574183526395216 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -109.686873082892546 79.075547462958127 -245.645468043973636 average/maximum/minimum number of neighbor atoms per atom is 87.096524216524216 110 and 24 average/maximum/minimum host electron density per atom is 1.007817195794923 1.168173100630677 and 0.235322875641198 in total total force (eV/Angstrom) is -110.018003852031640 79.211373539409436 -246.215699808091983 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 2.722220537426510 maximum force (eV/Angstrom) is 0.177836147781277 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.717013888888889 51 and 12 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.897216320830452 12.913463219374274 48.003579037077330 quasi-statics using cg at timestep 3410 quasi-statics using cg at timestep 3420 quasi-statics using cg at timestep 3430 quasi-statics using cg at timestep 3440 quasi-statics using cg at timestep 3450 quasi-statics using cg at timestep 3460 quasi-statics using cg at timestep 3470 quasi-statics using cg at timestep 3480 quasi-statics using cg at timestep 3490 quasi-statics using cg at timestep 3500 quasi-statics using cg at timestep 3510 quasi-statics using cg at timestep 3520 quasi-statics using cg at timestep 3530 quasi-statics using cg at timestep 3540 quasi-statics using cg at timestep 3550 quasi-statics using cg at timestep 3560 quasi-statics using cg at timestep 3570 quasi-statics using cg at timestep 3580 quasi-statics using cg at timestep 3590 quasi-statics using cg at timestep 3600 timestep and time 3600 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.838424495014641 0.000000000000000 and -3.541545382081369 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.365016706772193 0.203813530551592 -0.518789221613714 average/maximum/minimum number of neighbor atoms per intpo is 90.147692307692310 111 and 24 average/maximum/minimum host electron density per intpo is 1.014469037738484 1.171400218806051 and 0.314447008579565 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.259282607125228 0.000000000000000 and -3.574882945708608 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -108.525818707492846 85.154035253297081 -234.159678419272751 average/maximum/minimum number of neighbor atoms per atom is 87.096524216524216 110 and 24 average/maximum/minimum host electron density per atom is 1.009496293543471 1.165194020783803 and 0.237475764838683 in total total force (eV/Angstrom) is -108.890835414265041 85.357848783848681 -234.678467640886453 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 2.722886894471008 maximum force (eV/Angstrom) is 0.035536213670535 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.717013888888889 51 and 12 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.821818369888973 12.913471410173948 48.003603746024218 quasi-statics using cg at timestep 3610 quasi-statics using cg at timestep 3620 quasi-statics using cg at timestep 3630 quasi-statics using cg at timestep 3640 quasi-statics using cg at timestep 3650 quasi-statics using cg at timestep 3660 quasi-statics using cg at timestep 3670 quasi-statics using cg at timestep 3680 quasi-statics using cg at timestep 3690 quasi-statics using cg at timestep 3700 quasi-statics using cg at timestep 3710 quasi-statics using cg at timestep 3720 quasi-statics using cg at timestep 3730 quasi-statics using cg at timestep 3740 quasi-statics using cg at timestep 3750 quasi-statics using cg at timestep 3760 quasi-statics using cg at timestep 3770 quasi-statics using cg at timestep 3780 quasi-statics using cg at timestep 3790 quasi-statics using cg at timestep 3800 Update neighbor list at 3800 timestep and time 3800 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.836467520856236 0.000000000000000 and -3.541719089042312 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.459539510207038 0.257087640376715 -0.603193971071298 average/maximum/minimum number of neighbor atoms per intpo is 90.263384615384609 110 and 20 average/maximum/minimum host electron density per intpo is 1.016562289512699 1.178809547710181 and 0.315078440498010 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.258159547532351 0.000000000000000 and -3.576651286635328 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -120.336688635572116 91.399745391455227 -237.247919203509440 average/maximum/minimum number of neighbor atoms per atom is 87.607761949984166 111 and 19 average/maximum/minimum host electron density per atom is 1.011025068991143 1.166520165196214 and 0.237017105498268 in total total force (eV/Angstrom) is -120.796228145779153 91.656833031831937 -237.851113174580746 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 2.992540964542962 maximum force (eV/Angstrom) is 0.041318613557460 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.827132936507937 56 and 12 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.899685615609627 12.913472970521541 48.003612366195796 quasi-statics using cg at timestep 3810 quasi-statics using cg at timestep 3820 quasi-statics using cg at timestep 3830 quasi-statics using cg at timestep 3840 quasi-statics using cg at timestep 3850 quasi-statics using cg at timestep 3860 quasi-statics using cg at timestep 3870 quasi-statics using cg at timestep 3880 quasi-statics using cg at timestep 3890 quasi-statics using cg at timestep 3900 quasi-statics using cg at timestep 3910 quasi-statics using cg at timestep 3920 quasi-statics using cg at timestep 3930 quasi-statics using cg at timestep 3940 quasi-statics using cg at timestep 3950 quasi-statics using cg at timestep 3960 quasi-statics using cg at timestep 3970 quasi-statics using cg at timestep 3980 quasi-statics using cg at timestep 3990 quasi-statics using cg at timestep 4000 Update neighbor list at 4000 timestep and time 4000 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -2.834495261201197 0.000000000000000 and -3.541697513812551 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.383269002166254 0.277251185819685 -0.599790929116203 average/maximum/minimum number of neighbor atoms per intpo is 90.065230769230766 111 and 20 average/maximum/minimum host electron density per intpo is 1.019336462109253 1.186106827196497 and 0.315378458041160 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.257076782198033 0.000000000000000 and -3.579364605247561 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -138.691104713078460 86.974516690813999 -244.578517523822086 average/maximum/minimum number of neighbor atoms per atom is 87.851218740107626 111 and 19 average/maximum/minimum host electron density per atom is 1.012577593066794 1.169034170919284 and 0.229591186041585 in total total force (eV/Angstrom) is -139.074373715244718 87.251767876633679 -245.178308452938296 ave kinetic energy (eV) is 0.000000000000000 global force vector length (eV/Angstrom) is 3.154942492841791 maximum force (eV/Angstrom) is 0.448884042255915 average/maximum/minimum number of neighbor cells per cell is 24.662698412698411 27 and 14 average/maximum/minimum number of atomps per cell is 26.940352182539684 56 and 12 box boundaries/lengths are (Angstrom) x from -0.639047753497337 to 132.282884973949876 length is 132.921932727447228 y from -35.788576073151468 to 61.615371949811447 length is 97.403948022962908 z from -0.000000119209296 to 96.007571162668171 length is 96.007571281877460 center of mass (Angstrom) is at 65.821823393163442 13.162223444408767 48.003622673353604 Elapsed time (in h) Total time (%) 5.395583703683482 Interaction time (%) 9.564821800138388( 177.271307895911804) Neighbor time (%) 0.006339787803590( 0.117499572831429) Communication time (%) 0.403464466056062( 7.477679676818341) Input/Output time (%) 0.038914672405356( 0.721231928600960) Other time (%) -4.617957022719913( -85.587719074162536)