Concurrent Atomistic-Continuum (CAC) Simulator PI: Prof. David L. McDowell (Georgia Tech) Contact: david.mcdowell@me.gatech.edu Version: 1.0 There are 58 elements 464 nodes 16702 atoms, and 3080 cells The system contains 1 grains The lattice space of grain 1 is x 2.892066735052964 y 5.009206523991601 z 7.084087802956706 The unit length of grain 1 is x 5.784133470105959 y 3.339471015994399 z 2.361362600985569 The boundaries of grain 1 prior to modification are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.417433876999301 to 116.464051682804666 length is 116.881485559803963 z from -1.180681300492783 to 64.937471527103142 length is 66.118152827595921 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 80.977868581483420 The box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.000000119209296 to 63.756790345819660 length is 63.756790465028956 The lattice_space_max are x 2.892066735052964 y 5.009206523991601 z 7.084087802956706 The box contains number of lattice_space_max x 28.000000000000146 y 23.166666714262739 z 9.000000033655512 In coarse-grained domain, there are 58 elements with 464 and nodes There are 1 element types The 1 type contains 343 atoms per element In atomistic domain, there are 16702 atoms There are 19894 atomaps in mapping configuration The unit cell volume is 17.104482249999997 Angstrom^3 The lattice name is Ag , the type is fcc , and the lattice parameter is 4.090000000000000 Angstrom The atomic mass is 107.868200000000002 g/mol The potential type is eam The cutoff radius are 5.995011000293092 and 6.995011000293092 Angstrom There are 1 modify The 1 modify style is dislocat There is a dislocation in modify 1 with line direction 1, slip plane normal direction 3, origin 39.765917606978249 24.628598742958705 31.406122593108062, and character angle 0.000000000000000 The output is done every 100 step The reduce is done every 100 step The restart is done every 500 step The given temperature is 10.000000000000000 k There are 6 groups: Group 1 has 25 elements 200 nodes and 8281 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 -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from 48.876840297518626 to 109.409911885619138 length is 60.533071588100512 z from -0.000000119209296 to 63.756790345819660 length is 63.756790465028956 Group 2 has 33 elements 264 nodes and 8393 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 -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -21.252051038363785 to 48.876840297518626 length is 70.128891335882415 z from -0.000000119209296 to 63.756790345819660 length is 63.756790465028956 Group 3 has 8 elements 28 nodes and 2072 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 -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 10.018412928773905 length is 10.018413047983202 z from -0.000000119209296 to 63.756790345819660 length is 63.756790465028956 Group 4 has 7 elements 20 nodes and 2744 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 -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from 106.696098841811818 to 116.046617925014687 length is 9.350519083202869 z from -0.000000119209296 to 63.756790345819660 length is 63.756790465028956 Group 5 has 15 elements 60 nodes and 1715 atoms Group 5 has shape block and style node in coarse-grained and atom in atomistic domain, respectively Group/Modify 5 is inside the bound Group/Modify 5 has boundary/length x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.000000119209296 to 7.084087683747410 length is 7.084087802956706 Group 6 has 15 elements 60 nodes and 1715 atoms Group 6 has shape block and style node in coarse-grained and atom in atomistic domain, respectively Group/Modify 6 is inside the bound Group/Modify 6 has boundary/length x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from 58.797928645331368 to 63.756790345819660 length is 4.958861700488292 Group 1 is assigned displacement 0.000000000000000 -0.002000000000000 -0.005656800000000 Angstrom Group 2 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom Group 3 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom Group 4 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom Group 5 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom Group 6 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 0.000000000000000 0.000000000000000 and 0.000000000000000 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is 0.000000000000000 0.000000000000000 0.000000000000000 average/maximum/minimum number of neighbor atoms per intpo is 73.302482758620684 82 and 25 average/maximum/minimum host electron density per intpo is 0.672987384010122 0.891771621537003 and 0.331008289789495 in the atomistic domain average/maximum/minimum energy (eV) per atom is -0.003071560578146 0.000000000000000 and -1.832207891393153 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is -0.305740377381932 15.188024428396037 -8.165097393409026 average/maximum/minimum number of neighbor atoms per atom is 71.908573823494194 84 and 25 average/maximum/minimum host electron density per atom is 0.663787368921956 0.862477901657853 and 0.283181995028880 in total total force (eV/Angstrom) is -0.305740377381932 15.188024428396037 -8.165097393409026 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 3.259263610438329 maximum force (eV/Angstrom) is 0.542514713816489 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.464935064935066 77 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.000000119209296 to 63.756790345819660 length is 63.756790465028956 center of mass (Angstrom) is at 39.953890750620111 58.008297891258515 31.870264943676656 dynamics using ld at timestep 50 dynamics using ld at timestep 100 timestep and time 100 0.200000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is 0.000000000000000 0.000000000000000 and 0.000000000000000 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is 0.000000000000000 0.000000000000000 0.000000000000000 average/maximum/minimum number of neighbor atoms per intpo is 73.302482758620684 82 and 25 average/maximum/minimum host electron density per intpo is 0.673225175416388 0.891771621537003 and 0.331008289789495 in the atomistic domain average/maximum/minimum energy (eV) per atom is -0.003167923449878 0.000000000000000 and -1.892493415238835 ave velocity (Angstrom/ps) is -0.000531149785299 -0.004538007843673 0.001446774926801 total force (eV/Angstrom) is -0.067247537678315 2.441582695325661 0.459777650484982 average/maximum/minimum number of neighbor atoms per atom is 71.908573823494194 84 and 25 average/maximum/minimum host electron density per atom is 0.663987647058879 0.862477901657853 and 0.318962074165008 in total total force (eV/Angstrom) is -0.067247537678315 2.441582695325661 0.459777650484982 ave velocity (Angstrom/ps) is -0.000516792713158 -0.004415344693291 0.001407668346000 ave kinetic energy (eV) is 0.000074743768286 global force vector length (eV/Angstrom) is 1.031520602540035 maximum force (eV/Angstrom) is 0.308332256873831 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.464935064935066 77 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.000000119209296 to 63.756790345819660 length is 63.756790465028956 center of mass (Angstrom) is at 39.953890750620111 58.008297891258515 31.870264943676656 dynamics using ld at timestep 150 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 0.000000000000000 0.000000000000000 and 0.000000000000000 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is 0.000000000000000 0.000000000000000 0.000000000000000 average/maximum/minimum number of neighbor atoms per intpo is 72.905793103448275 82 and 25 average/maximum/minimum host electron density per intpo is 0.670826009593986 0.891771621537002 and 0.293539363120556 in the atomistic domain average/maximum/minimum energy (eV) per atom is -0.003104874148978 0.000000000000000 and -1.895977549955837 ave velocity (Angstrom/ps) is 0.000172229062671 0.001185801257123 0.000415994657353 total force (eV/Angstrom) is 2.353089619932301 -16.911928719728490 10.937201552323591 average/maximum/minimum number of neighbor atoms per atom is 71.541971021434563 84 and 24 average/maximum/minimum host electron density per atom is 0.662055917935338 0.862477901657854 and 0.230071874961416 in total total force (eV/Angstrom) is 2.353089619932301 -16.911928719728490 10.937201552323591 ave velocity (Angstrom/ps) is 0.000167573680807 0.001153748840526 0.000404750248579 ave kinetic energy (eV) is 0.000006040507480 global force vector length (eV/Angstrom) is 4.041880923349371 maximum force (eV/Angstrom) is 0.892613598549990 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 25.970129870129870 72 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.000000119209296 to 63.756790345819660 length is 63.756790465028956 center of mass (Angstrom) is at 39.953833784558313 57.824199948359137 31.349027073085882 dynamics using ld at timestep 250 dynamics using ld at timestep 300 timestep and time 300 0.600000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is 0.000000000000000 0.000000000000000 and 0.000000000000000 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is 0.000000000000000 0.000000000000000 0.000000000000000 average/maximum/minimum number of neighbor atoms per intpo is 72.905793103448275 82 and 25 average/maximum/minimum host electron density per intpo is 0.670663171757434 0.891781782070487 and 0.293539598908415 in the atomistic domain average/maximum/minimum energy (eV) per atom is 0.000000000000000 0.000000000000000 and 0.000000000000000 ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000 total force (eV/Angstrom) is 0.000000000000000 0.000000000000000 0.000000000000000 average/maximum/minimum number of neighbor atoms per atom is 71.541971021434563 84 and 24 average/maximum/minimum host electron density per atom is 0.661845814219013 0.862472105138344 and 0.229845030684126 in total total force (eV/Angstrom) is 0.000000000000000 0.000000000000000 0.000000000000000 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 0.000000000000000 maximum force (eV/Angstrom) is 0.000000000000000 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 25.970129870129870 72 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.000000119209296 to 63.756790345819660 length is 63.756790465028956 center of mass (Angstrom) is at 39.953833784558313 57.824199948359137 31.349027073085882 dynamics using ld at timestep 350 dynamics using ld at timestep 400 Update neighbor list at 400 timestep and time 400 0.800000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.913993339984759 0.000000000000000 and -2.849185956264508 ave velocity (Angstrom/ps) is -0.006485574700601 -0.000061137158997 -0.000242654095844 total force (eV/Angstrom) is 1.852346348091618 0.767749807150254 -1.260003618822242 average/maximum/minimum number of neighbor atoms per intpo is 73.593793103448277 82 and 25 average/maximum/minimum host electron density per intpo is 0.673143958542877 0.733330917519431 and 0.331030026920636 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.593808283912960 0.000000000000000 and -2.859913419122988 ave velocity (Angstrom/ps) is 0.002478003462364 0.001800780441965 -0.000032892483686 total force (eV/Angstrom) is 0.829322849653937 37.541210436931706 -6.147964242001764 average/maximum/minimum number of neighbor atoms per atom is 72.079691054963476 82 and 25 average/maximum/minimum host electron density per atom is 0.663842993604581 0.798396440014266 and 0.296222619739620 in total total force (eV/Angstrom) is 2.681669197745555 38.308960244081959 -7.407967860824006 ave velocity (Angstrom/ps) is 0.002235716367664 0.001750452481645 -0.000038562376966 ave kinetic energy (eV) is 0.000597390263427 global force vector length (eV/Angstrom) is 19.385619169431859 maximum force (eV/Angstrom) is 1.939293494170352 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.342532467532468 82 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.593147817330923 57.935469944454951 31.664541286373215 dynamics using ld at timestep 450 dynamics using ld at timestep 500 timestep and time 500 1.000000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.912584950325946 0.000000000000000 and -2.847772410109500 ave velocity (Angstrom/ps) is -0.006107824100548 0.000487311262722 -0.000209067069780 total force (eV/Angstrom) is 0.601430298020996 -1.261682090079114 -1.085599909545183 average/maximum/minimum number of neighbor atoms per intpo is 73.593793103448277 82 and 25 average/maximum/minimum host electron density per intpo is 0.673304822027962 0.733659170413073 and 0.331141227704253 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.592641253315597 0.000000000000000 and -2.856580712679177 ave velocity (Angstrom/ps) is -0.000644426474314 0.013080366070114 -0.000072480836982 total force (eV/Angstrom) is 12.695459967501016 -0.712615894888016 -13.547459603591836 average/maximum/minimum number of neighbor atoms per atom is 72.079691054963476 82 and 25 average/maximum/minimum host electron density per atom is 0.663992368800406 0.787673180995965 and 0.296749146584339 in total total force (eV/Angstrom) is 13.296890265522011 -1.974297984967129 -14.633059513137020 ave velocity (Angstrom/ps) is -0.000792103073322 0.012739973583185 -0.000076172786884 ave kinetic energy (eV) is 0.000594787433561 global force vector length (eV/Angstrom) is 19.466542758348481 maximum force (eV/Angstrom) is 1.238463302321294 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.342532467532468 82 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.593147817330923 57.935469944454951 31.664541286373215 dynamics using ld at timestep 550 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 -1.910592745898443 0.000000000000000 and -2.846029062902327 ave velocity (Angstrom/ps) is -0.009600669239721 -0.001580008175654 0.000048824540390 total force (eV/Angstrom) is 0.740599182028187 0.898092968029292 0.253525898110953 average/maximum/minimum number of neighbor atoms per intpo is 74.824827586206894 82 and 26 average/maximum/minimum host electron density per intpo is 0.673572264485970 0.742323428219099 and 0.331337630409723 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.591028016811439 0.000000000000000 and -2.853543881704537 ave velocity (Angstrom/ps) is 0.004165830051407 0.006902093635760 0.000062197357615 total force (eV/Angstrom) is 2.907455052822299 -7.680911933783117 11.625365059579059 average/maximum/minimum number of neighbor atoms per atom is 73.347263800742425 82 and 26 average/maximum/minimum host electron density per atom is 0.664289636408165 0.750920621498735 and 0.297235491972428 in total total force (eV/Angstrom) is 3.648054234850485 -6.782818965753825 11.878890957690011 ave velocity (Angstrom/ps) is 0.003793719153639 0.006672820931548 0.000061835888013 ave kinetic energy (eV) is 0.000655863124375 global force vector length (eV/Angstrom) is 19.089200907607161 maximum force (eV/Angstrom) is 1.198628650339299 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.388961038961039 81 and 17 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 41.417260399677204 58.010230448472328 31.870264943676681 dynamics using ld at timestep 650 dynamics using ld at timestep 700 timestep and time 700 1.400000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.908025580989755 0.000000000000000 and -2.843982608211282 ave velocity (Angstrom/ps) is -0.003653121597787 -0.004429526410765 0.000382470349841 total force (eV/Angstrom) is 2.034511013871356 0.681851747168408 1.986012324318179 average/maximum/minimum number of neighbor atoms per intpo is 74.824827586206894 82 and 26 average/maximum/minimum host electron density per intpo is 0.673768010387515 0.720111168519901 and 0.331620564029752 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.588839735883715 0.000000000000000 and -2.855513687072182 ave velocity (Angstrom/ps) is -0.001221004983986 0.007967152940090 -0.000008299212348 total force (eV/Angstrom) is 0.688349744819757 2.051677114528857 -1.551213378747396 average/maximum/minimum number of neighbor atoms per atom is 73.347263800742425 82 and 26 average/maximum/minimum host electron density per atom is 0.664681851247984 0.735150022509412 and 0.297680117797417 in total total force (eV/Angstrom) is 2.722860758691113 2.733528861697265 0.434798945570782 ave velocity (Angstrom/ps) is -0.001286745523937 0.007632068516299 0.000002263357665 ave kinetic energy (eV) is 0.000706490730262 global force vector length (eV/Angstrom) is 19.140333702477239 maximum force (eV/Angstrom) is 1.111020259716457 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.388961038961039 81 and 17 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 41.417260399677204 58.010230448472328 31.870264943676681 dynamics using ld at timestep 750 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 -1.904752003689371 0.000000000000000 and -2.842363647104354 ave velocity (Angstrom/ps) is -0.007247913021564 0.007325667756363 -0.000224598559790 total force (eV/Angstrom) is -0.891243597642041 0.615221747204873 -1.166248594047872 average/maximum/minimum number of neighbor atoms per intpo is 74.946896551724137 82 and 26 average/maximum/minimum host electron density per intpo is 0.674303282607378 0.726917905295704 and 0.331993154617505 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.586128508177671 0.000000000000000 and -2.855230330075009 ave velocity (Angstrom/ps) is -0.002067654539712 0.002483188528229 -0.000008943881264 total force (eV/Angstrom) is 4.134525227465553 -11.329951894730321 -1.671709036136321 average/maximum/minimum number of neighbor atoms per atom is 73.567417075799312 82 and 26 average/maximum/minimum host electron density per atom is 0.665016868332467 0.737475106520992 and 0.298081807099056 in total total force (eV/Angstrom) is 3.243281629823512 -10.714730147525447 -2.837957630184193 ave velocity (Angstrom/ps) is -0.002207677837835 0.002614081593698 -0.000014773065165 ave kinetic energy (eV) is 0.000928694835003 global force vector length (eV/Angstrom) is 19.498162577138540 maximum force (eV/Angstrom) is 0.902545274052615 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.430194805194805 77 and 17 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 41.607688267162409 58.009111363704918 31.870264943676652 The deformation gradient is reversed dynamics using ld at timestep 850 dynamics using ld at timestep 900 timestep and time 900 1.800000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.908592558054650 0.000000000000000 and -2.847112581290934 ave velocity (Angstrom/ps) is -0.004979207348698 0.019559775588213 0.000205240623763 total force (eV/Angstrom) is -0.838373525424113 -0.211958505725292 1.065730738115800 average/maximum/minimum number of neighbor atoms per intpo is 74.946896551724137 82 and 26 average/maximum/minimum host electron density per intpo is 0.674034739581064 0.734994270996283 and 0.331609270268902 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.589393766024181 0.000000000000000 and -2.858145841576508 ave velocity (Angstrom/ps) is -0.003550371653372 -0.001479489191966 -0.000010957216894 total force (eV/Angstrom) is 6.819155279042075 -12.816623760534899 -2.048023442078829 average/maximum/minimum number of neighbor atoms per atom is 73.567417075799312 82 and 26 average/maximum/minimum host electron density per atom is 0.664395672490745 0.742722702321340 and 0.297680117797438 in total total force (eV/Angstrom) is 5.980781753617962 -13.028582266260191 -0.982292703963029 ave velocity (Angstrom/ps) is -0.003588993333591 -0.000910794163538 -0.000005113351226 ave kinetic energy (eV) is 0.000994659419710 global force vector length (eV/Angstrom) is 19.331089957525766 maximum force (eV/Angstrom) is 0.644212559618244 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.430194805194805 77 and 17 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 41.607688267162409 58.009111363704918 31.870264943676652 dynamics using ld at timestep 950 dynamics using ld at timestep 1000 Update neighbor list at 1000 timestep and time 1000 2.000000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.911377406208235 0.000000000000000 and -2.849039822224265 ave velocity (Angstrom/ps) is -0.007295151869633 0.005198614192662 -0.000027401890365 total force (eV/Angstrom) is 2.036827281313964 0.534998974408229 -0.142286825626595 average/maximum/minimum number of neighbor atoms per intpo is 74.610620689655178 82 and 26 average/maximum/minimum host electron density per intpo is 0.673629271377835 0.724948919768580 and 0.331322567704966 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.591704407563875 0.000000000000000 and -2.857037372004621 ave velocity (Angstrom/ps) is 0.001959423337043 0.004337829039591 0.000051143867806 total force (eV/Angstrom) is 14.123073217574419 -17.460069907341733 9.559347158716252 average/maximum/minimum number of neighbor atoms per atom is 73.199018081666864 82 and 26 average/maximum/minimum host electron density per atom is 0.663866262939993 0.729889276255481 and 0.297235491972469 in total total force (eV/Angstrom) is 16.159900498888383 -16.925070932933505 9.417060333089657 ave velocity (Angstrom/ps) is 0.001709270541056 0.004361096213716 0.000049020762144 ave kinetic energy (eV) is 0.000960044248720 global force vector length (eV/Angstrom) is 19.159322796319067 maximum force (eV/Angstrom) is 0.619044368172163 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.386363636363637 75 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 38.996573321105224 58.011664740811455 31.870264943676652 The deformation gradient is reversed dynamics using ld at timestep 1050 dynamics using ld at timestep 1100 timestep and time 1100 2.199999999999979 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.909032719155465 0.000000000000000 and -2.847841185627256 ave velocity (Angstrom/ps) is -0.012199635818112 -0.003610123223742 -0.000452605627589 total force (eV/Angstrom) is -0.675916476302436 -0.245810817857783 -2.350196178139930 average/maximum/minimum number of neighbor atoms per intpo is 74.610620689655178 82 and 26 average/maximum/minimum host electron density per intpo is 0.674092162202982 0.728438198433695 and 0.331599747438257 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.589736295697166 0.000000000000000 and -2.858179015253627 ave velocity (Angstrom/ps) is 0.003127240918627 -0.002300632660197 -0.000025709038154 total force (eV/Angstrom) is -14.611417569994639 -21.718080186919078 -4.805299860529854 average/maximum/minimum number of neighbor atoms per atom is 73.199018081666864 82 and 26 average/maximum/minimum host electron density per atom is 0.664330335014277 0.734120512910574 and 0.297680117797521 in total total force (eV/Angstrom) is -15.287334046297076 -21.963891004776862 -7.155496038669784 ave velocity (Angstrom/ps) is 0.002712952743989 -0.002336028420508 -0.000037248128070 ave kinetic energy (eV) is 0.000911586995321 global force vector length (eV/Angstrom) is 19.528902183826901 maximum force (eV/Angstrom) is 0.633470402293250 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.386363636363637 75 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 38.996573321105224 58.011664740811455 31.870264943676652 dynamics using ld at timestep 1150 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 -1.905962336500623 0.000000000000000 and -2.845709192031122 ave velocity (Angstrom/ps) is -0.009918109936934 0.002185039746432 0.000233768934509 total force (eV/Angstrom) is 0.119693466974512 -0.357032884717954 1.213866604744731 average/maximum/minimum number of neighbor atoms per intpo is 74.845103448275864 82 and 26 average/maximum/minimum host electron density per intpo is 0.674306341210012 0.728156466356884 and 0.331968739454146 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.587249593074743 0.000000000000000 and -2.853259603285176 ave velocity (Angstrom/ps) is -0.001084044332412 -0.008696675312183 0.000108998059308 total force (eV/Angstrom) is -6.673943659451435 -4.402303227290549 20.372927063519874 average/maximum/minimum number of neighbor atoms per atom is 73.493593581606987 82 and 26 average/maximum/minimum host electron density per atom is 0.664778467070595 0.733817030520033 and 0.298081807099227 in total total force (eV/Angstrom) is -6.554250192476924 -4.759336112008502 21.586793668264605 ave velocity (Angstrom/ps) is -0.001322830679872 -0.008402540639738 0.000112370638015 ave kinetic energy (eV) is 0.000945661414983 global force vector length (eV/Angstrom) is 19.734486948608300 maximum force (eV/Angstrom) is 0.789546016207447 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.338961038961038 77 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 41.664556404528483 58.008153140306810 31.870264943676656 The deformation gradient is reversed dynamics using ld at timestep 1250 dynamics using ld at timestep 1300 timestep and time 1300 2.599999999999935 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.909543842764755 0.000000000000000 and -2.847660244197736 ave velocity (Angstrom/ps) is -0.007021369582269 0.000062031573230 -0.000363373145450 total force (eV/Angstrom) is 1.794688813544056 -1.517146172624067 -1.886848341287440 average/maximum/minimum number of neighbor atoms per intpo is 74.845103448275864 82 and 26 average/maximum/minimum host electron density per intpo is 0.673649464598501 0.736801111762979 and 0.331610483207417 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.590140354195632 0.000000000000000 and -2.855178160610700 ave velocity (Angstrom/ps) is -0.008953756782515 -0.000470994124470 0.000053916611182 total force (eV/Angstrom) is -4.058012446290925 16.801716285571473 10.077603161978750 average/maximum/minimum number of neighbor atoms per atom is 73.493593581606987 82 and 26 average/maximum/minimum host electron density per atom is 0.664453634396478 0.727835549993293 and 0.297680117797586 in total total force (eV/Angstrom) is -2.263323632746869 15.284570112947407 8.190754820691311 ave velocity (Angstrom/ps) is -0.008901524016530 -0.000456586346086 0.000042637195647 ave kinetic energy (eV) is 0.001002676596069 global force vector length (eV/Angstrom) is 19.516425393127889 maximum force (eV/Angstrom) is 0.573571005525481 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.338961038961038 77 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 41.664556404528483 58.008153140306810 31.870264943676656 The deformation gradient is reversed dynamics using ld at timestep 1350 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 -1.906806145492515 0.000000000000000 and -2.845193843765539 ave velocity (Angstrom/ps) is -0.010154975868003 0.000493664551258 0.000055710986090 total force (eV/Angstrom) is -1.142686977125577 -0.018888325397178 0.289284398175236 average/maximum/minimum number of neighbor atoms per intpo is 74.854758620689651 81 and 26 average/maximum/minimum host electron density per intpo is 0.674194052616974 0.733423146874377 and 0.331985080805019 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.587756890075428 0.000000000000000 and -2.852670872634907 ave velocity (Angstrom/ps) is -0.011109068375840 -0.000149705411563 -0.000060147250027 total force (eV/Angstrom) is -4.456357674318939 -8.868822248907247 -11.242177573179807 average/maximum/minimum number of neighbor atoms per atom is 73.501077715243682 81 and 26 average/maximum/minimum host electron density per atom is 0.664850236331279 0.728707067049784 and 0.298081807099225 in total total force (eV/Angstrom) is -5.599044651444515 -8.887710574304425 -10.952893175004572 ave velocity (Angstrom/ps) is -0.011083279087500 -0.000132315008280 -0.000057015581522 ave kinetic energy (eV) is 0.001074929553682 global force vector length (eV/Angstrom) is 19.658362665873859 maximum force (eV/Angstrom) is 0.630310324900630 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.322077922077924 76 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.337627943420870 58.007820098511630 31.870264943676652 The deformation gradient is reversed dynamics using ld at timestep 1450 dynamics using ld at timestep 1500 timestep and time 1500 2.999999999999891 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.910042580549271 0.000000000000000 and -2.848161441292801 ave velocity (Angstrom/ps) is 0.005717602691512 0.001361349298689 -0.000132072192415 total force (eV/Angstrom) is -0.202391434900604 2.063674003594668 -0.685796956404097 average/maximum/minimum number of neighbor atoms per intpo is 74.854758620689651 81 and 26 average/maximum/minimum host electron density per intpo is 0.673694347950966 0.729790707515693 and 0.331613603870330 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.590422848734621 0.000000000000000 and -2.855217152764528 ave velocity (Angstrom/ps) is -0.020387366851366 0.005049884132279 -0.000037232637235 total force (eV/Angstrom) is -15.404454965585810 2.879740963921978 -6.959186315684009 average/maximum/minimum number of neighbor atoms per atom is 73.501077715243682 81 and 26 average/maximum/minimum host electron density per atom is 0.664371118424200 0.731814264081989 and 0.297680117797584 in total total force (eV/Angstrom) is -15.606846400486413 4.943414967516647 -7.644983272088107 ave velocity (Angstrom/ps) is -0.019681744931997 0.004950182386807 -0.000039796167097 ave kinetic energy (eV) is 0.001036378818353 global force vector length (eV/Angstrom) is 19.523384918768642 maximum force (eV/Angstrom) is 0.728213903924204 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.322077922077924 76 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.337627943420870 58.007820098511630 31.870264943676652 The deformation gradient is reversed dynamics using ld at timestep 1550 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 -1.906988806297691 0.000000000000000 and -2.845152326446568 ave velocity (Angstrom/ps) is 0.002895177340368 -0.003233521642850 0.000199811626974 total force (eV/Angstrom) is 0.235950361899586 0.082018390829628 1.037540175016351 average/maximum/minimum number of neighbor atoms per intpo is 74.840000000000003 83 and 26 average/maximum/minimum host electron density per intpo is 0.674022004435013 0.731056849078097 and 0.331985809775830 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.588008560661482 0.000000000000000 and -2.854423238689177 ave velocity (Angstrom/ps) is -0.015824572108834 -0.001613916913131 0.000042967516375 total force (eV/Angstrom) is 9.506383055430538 -6.276851294497056 8.031097826533912 average/maximum/minimum number of neighbor atoms per atom is 73.521973416357326 84 and 26 average/maximum/minimum host electron density per atom is 0.664751486075951 0.746781176162753 and 0.298081807099225 in total total force (eV/Angstrom) is 9.742333417330125 -6.194832903667427 9.068638001550264 ave velocity (Angstrom/ps) is -0.015318573987873 -0.001657695113911 0.000047207040278 ave kinetic energy (eV) is 0.000933059013425 global force vector length (eV/Angstrom) is 19.777492031073248 maximum force (eV/Angstrom) is 0.809644026121557 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.302922077922076 78 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.320641026856514 58.008737301563137 31.870264943676659 The deformation gradient is reversed dynamics using ld at timestep 1650 dynamics using ld at timestep 1700 timestep and time 1700 3.399999999999847 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.910153057706892 0.000000000000000 and -2.847440667600303 ave velocity (Angstrom/ps) is -0.007464555084000 -0.010582651088398 0.000125959579336 total force (eV/Angstrom) is -0.492026064312684 -0.292270419892466 0.654056653102460 average/maximum/minimum number of neighbor atoms per intpo is 74.840000000000003 83 and 26 average/maximum/minimum host electron density per intpo is 0.673646391889953 0.728007349425789 and 0.331614524299400 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.590600128215813 0.000000000000000 and -2.855158964008506 ave velocity (Angstrom/ps) is -0.003320649637288 -0.006704629379529 0.000012957082949 total force (eV/Angstrom) is 11.516789137406700 5.857290422953288 2.421820237452271 average/maximum/minimum number of neighbor atoms per atom is 73.521973416357326 84 and 26 average/maximum/minimum host electron density per atom is 0.664470944619815 0.736934769842045 and 0.297680117797519 in total total force (eV/Angstrom) is 11.024763073094016 5.565020003060822 3.075876890554731 ave velocity (Angstrom/ps) is -0.003432660130547 -0.006809452988577 0.000016011560307 ave kinetic energy (eV) is 0.000935193152832 global force vector length (eV/Angstrom) is 19.556965656061884 maximum force (eV/Angstrom) is 0.975038349151679 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.302922077922076 78 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.320641026856514 58.008737301563137 31.870264943676659 The deformation gradient is reversed dynamics using ld at timestep 1750 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 -1.907673323041834 0.000000000000000 and -2.845351348329456 ave velocity (Angstrom/ps) is -0.010177279771633 -0.011875270308741 -0.000081570698671 total force (eV/Angstrom) is -1.117027881280677 -3.098008852870841 -0.423563324403927 average/maximum/minimum number of neighbor atoms per intpo is 74.869517241379313 82 and 26 average/maximum/minimum host electron density per intpo is 0.673777489537530 0.716665927158592 and 0.331982423775202 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.588583206229462 0.000000000000000 and -2.852375262695090 ave velocity (Angstrom/ps) is 0.005708794974671 -0.001916958895169 0.000131817688042 total force (eV/Angstrom) is -1.864677333710014 -9.858314702439481 24.638164763772252 average/maximum/minimum number of neighbor atoms per atom is 73.500658603760030 81 and 26 average/maximum/minimum host electron density per atom is 0.664883608553077 0.729058998254189 and 0.298081807099222 in total total force (eV/Angstrom) is -2.981705214990691 -12.956323555310322 24.214601439368327 ave velocity (Angstrom/ps) is 0.005279391579455 -0.002186133804636 0.000126049762408 ave kinetic energy (eV) is 0.000986306767184 global force vector length (eV/Angstrom) is 19.543521224579912 maximum force (eV/Angstrom) is 0.587455496650042 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.295454545454547 75 and 17 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.314818080405857 58.005657753001337 31.870264943676652 dynamics using ld at timestep 1850 dynamics using ld at timestep 1900 timestep and time 1900 3.799999999999803 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.904380922236776 0.000000000000000 and -2.841537850977098 ave velocity (Angstrom/ps) is -0.011109935075132 -0.003698512511288 0.000094031562496 total force (eV/Angstrom) is -0.893773393359041 -0.323015595219241 0.488267501177578 average/maximum/minimum number of neighbor atoms per intpo is 74.869517241379313 82 and 26 average/maximum/minimum host electron density per intpo is 0.674284131998983 0.744710170730787 and 0.332445181201240 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.585924377707468 0.000000000000000 and -2.851310508632096 ave velocity (Angstrom/ps) is 0.007731349410047 -0.003600869974114 0.000053755229288 total force (eV/Angstrom) is 8.253298277296752 10.931166070642922 10.047439124260729 average/maximum/minimum number of neighbor atoms per atom is 73.500658603760030 81 and 26 average/maximum/minimum host electron density per atom is 0.665289723778719 0.734939887187356 and 0.298439676786160 in total total force (eV/Angstrom) is 7.359524883937711 10.608150475423681 10.535706625438307 ave velocity (Angstrom/ps) is 0.007222066175682 -0.003603509269072 0.000054843905660 ave kinetic energy (eV) is 0.001095379812826 global force vector length (eV/Angstrom) is 19.701959583492361 maximum force (eV/Angstrom) is 0.547064989076629 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.295454545454547 75 and 17 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.314818080405857 58.005657753001337 31.870264943676652 The deformation gradient is reversed dynamics using ld at timestep 1950 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 -1.908406189712984 0.000000000000000 and -2.845058412377292 ave velocity (Angstrom/ps) is -0.007535361365461 0.001119856113870 -0.000268241685677 total force (eV/Angstrom) is -0.604730080444521 0.010655731184049 -1.392869522753533 average/maximum/minimum number of neighbor atoms per intpo is 74.866206896551731 82 and 26 average/maximum/minimum host electron density per intpo is 0.673698427629741 0.722559033315868 and 0.332001608152837 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.589129524909299 0.000000000000000 and -2.855120637878844 ave velocity (Angstrom/ps) is 0.008879787502754 -0.004151793605678 0.000066971884489 total force (eV/Angstrom) is -6.407451230895122 14.198445283893328 12.517776249134130 average/maximum/minimum number of neighbor atoms per atom is 73.510417914022270 82 and 26 average/maximum/minimum host electron density per atom is 0.664929625335339 0.735117844783638 and 0.298081807099224 in total total force (eV/Angstrom) is -7.012181311339643 14.209101015077378 11.124906726380596 ave velocity (Angstrom/ps) is 0.008436083140942 -0.004009299986322 0.000057911002714 ave kinetic energy (eV) is 0.001157778164409 global force vector length (eV/Angstrom) is 19.633360501569172 maximum force (eV/Angstrom) is 0.538588199928975 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.345129870129870 80 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.479261859400950 58.006553396849135 31.870264943676645 dynamics using ld at timestep 2050 dynamics using ld at timestep 2100 timestep and time 2100 4.199999999999759 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.911076002928825 0.000000000000000 and -2.847143700597511 ave velocity (Angstrom/ps) is -0.003600201380483 0.001240782229450 0.000163482116917 total force (eV/Angstrom) is -0.116687432571502 0.819629056745414 0.848895866404968 average/maximum/minimum number of neighbor atoms per intpo is 74.866206896551731 82 and 26 average/maximum/minimum host electron density per intpo is 0.673486164402058 0.732234784428188 and 0.331627373614685 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.591408778651253 0.000000000000000 and -2.855410154016939 ave velocity (Angstrom/ps) is 0.005382548503167 -0.001483675290928 0.000043940827627 total force (eV/Angstrom) is -4.830496919607760 7.223165552658472 8.213020323892859 average/maximum/minimum number of neighbor atoms per atom is 73.510417914022270 82 and 26 average/maximum/minimum host electron density per atom is 0.664615937438320 0.746870623975230 and 0.297680117797518 in total total force (eV/Angstrom) is -4.947184352179262 8.042794609403886 9.061916190297827 ave velocity (Angstrom/ps) is 0.005139743193484 -0.001410032724841 0.000047172049708 ave kinetic energy (eV) is 0.001071131604160 global force vector length (eV/Angstrom) is 19.551214039887842 maximum force (eV/Angstrom) is 0.525762716459120 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.345129870129870 80 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.479261859400950 58.006553396849135 31.870264943676645 The deformation gradient is reversed dynamics using ld at timestep 2150 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 -1.908896374159971 0.000000000000000 and -2.845338546706546 ave velocity (Angstrom/ps) is -0.000472065894795 -0.006894430588754 0.000052899391997 total force (eV/Angstrom) is -0.053808625083416 0.275105813165621 0.274684938319077 average/maximum/minimum number of neighbor atoms per intpo is 74.833655172413799 83 and 26 average/maximum/minimum host electron density per intpo is 0.673581658277905 0.728606105082811 and 0.331990764308314 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.589554195741698 0.000000000000000 and -2.852981544552655 ave velocity (Angstrom/ps) is 0.002588415969503 -0.004995065162336 -0.000103760081228 total force (eV/Angstrom) is 0.349913690793480 -5.701403438373196 -19.393891784660397 average/maximum/minimum number of neighbor atoms per atom is 73.510837025505921 82 and 26 average/maximum/minimum host electron density per atom is 0.664950048469314 0.740110560957329 and 0.298081807099224 in total total force (eV/Angstrom) is 0.296105065710064 -5.426297625207576 -19.119206846341321 ave velocity (Angstrom/ps) is 0.002505690606283 -0.005046405343966 -0.000099525548105 ave kinetic energy (eV) is 0.001034188192429 global force vector length (eV/Angstrom) is 19.533482057331970 maximum force (eV/Angstrom) is 0.719458829208104 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.379220779220780 79 and 17 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.524483568852538 58.007590846489236 31.870264943676659 dynamics using ld at timestep 2250 dynamics using ld at timestep 2300 timestep and time 2300 4.599999999999715 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.906311014110230 0.000000000000000 and -2.842304266554846 ave velocity (Angstrom/ps) is 0.008840919551691 -0.014690371383103 0.000035055072765 total force (eV/Angstrom) is -0.931198898502232 -1.364651279399630 0.182026676237762 average/maximum/minimum number of neighbor atoms per intpo is 74.833655172413799 83 and 26 average/maximum/minimum host electron density per intpo is 0.673970852615094 0.735953954918647 and 0.332434300502768 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.587257505655245 0.000000000000000 and -2.854887250948377 ave velocity (Angstrom/ps) is -0.000982651618502 -0.004578030757224 -0.000019135547715 total force (eV/Angstrom) is -13.683129498855527 -3.352906241213268 -3.576642743797915 average/maximum/minimum number of neighbor atoms per atom is 73.510837025505921 82 and 26 average/maximum/minimum host electron density per atom is 0.665362673907731 0.741848061687064 and 0.298439676786160 in total total force (eV/Angstrom) is -14.614328397357760 -4.717557520612898 -3.394616067560153 ave velocity (Angstrom/ps) is -0.000717118761519 -0.004851369103397 -0.000017670765709 ave kinetic energy (eV) is 0.001168771861489 global force vector length (eV/Angstrom) is 19.872070276664751 maximum force (eV/Angstrom) is 0.490986128832173 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.379220779220780 79 and 17 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.524483568852538 58.007590846489236 31.870264943676659 The deformation gradient is reversed dynamics using ld at timestep 2350 dynamics using ld at timestep 2400 Update neighbor list at 2400 timestep and time 2400 4.799999999999693 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.909904433930935 0.000000000000000 and -2.846527606547509 ave velocity (Angstrom/ps) is 0.009068811602093 -0.018610621780861 0.000091889786249 total force (eV/Angstrom) is -0.025925987287015 0.814714602368428 0.477146131836312 average/maximum/minimum number of neighbor atoms per intpo is 74.858344827586208 81 and 26 average/maximum/minimum host electron density per intpo is 0.673638693306123 0.723479920255079 and 0.331982873966748 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.590156063872603 0.000000000000000 and -2.853752091964386 ave velocity (Angstrom/ps) is -0.007826606088286 -0.003530064804604 0.000025856765881 total force (eV/Angstrom) is 6.279291430717077 8.614135456588548 4.832911785232225 average/maximum/minimum number of neighbor atoms per atom is 73.470662196144175 82 and 26 average/maximum/minimum host electron density per atom is 0.664902096910456 0.744089377024791 and 0.298081807099224 in total total force (eV/Angstrom) is 6.253365443430062 9.428850058956975 5.310057917068537 ave velocity (Angstrom/ps) is -0.007369919975719 -0.003937694912782 0.000027641650039 ave kinetic energy (eV) is 0.001241451470537 global force vector length (eV/Angstrom) is 19.695684008991819 maximum force (eV/Angstrom) is 0.619090269202800 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.384740259740258 82 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.594115821521548 58.004469642672191 31.870264943676652 The deformation gradient is reversed dynamics using ld at timestep 2450 dynamics using ld at timestep 2500 timestep and time 2500 4.999999999999671 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.907117463334731 0.000000000000000 and -2.843691792494049 ave velocity (Angstrom/ps) is -0.004890832592292 -0.009441548084081 -0.000000852599932 total force (eV/Angstrom) is -0.300001536829679 0.104152989458214 -0.004427203244072 average/maximum/minimum number of neighbor atoms per intpo is 74.858344827586208 81 and 26 average/maximum/minimum host electron density per intpo is 0.673905451911301 0.732276026793930 and 0.332435471773381 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.587727782922827 0.000000000000000 and -2.857076775650723 ave velocity (Angstrom/ps) is -0.009108311716883 -0.008996324078504 0.000126261361519 total force (eV/Angstrom) is 0.671282539808145 -19.618282101238986 23.599626685956466 average/maximum/minimum number of neighbor atoms per atom is 73.470662196144175 82 and 26 average/maximum/minimum host electron density per atom is 0.665378309114486 0.749654052233402 and 0.298439676786145 in total total force (eV/Angstrom) is 0.371281002978466 -19.514129111780772 23.595199482712392 ave velocity (Angstrom/ps) is -0.008994312514167 -0.009008358561703 0.000122825448777 ave kinetic energy (eV) is 0.001194047740804 global force vector length (eV/Angstrom) is 19.887239977960999 maximum force (eV/Angstrom) is 0.640728889634412 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.384740259740258 82 and 16 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.594115821521548 58.004469642672191 31.870264943676652 The deformation gradient is reversed dynamics using ld at timestep 2550 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 -1.910239669201029 0.000000000000000 and -2.847600958713118 ave velocity (Angstrom/ps) is -0.019646292143798 -0.004040776614105 -0.000108800742023 total force (eV/Angstrom) is -0.632563514032863 -0.508901982473310 -0.564957818671908 average/maximum/minimum number of neighbor atoms per intpo is 74.791862068965514 82 and 26 average/maximum/minimum host electron density per intpo is 0.673881928757018 0.733703749800111 and 0.331991845348030 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.590277119205950 0.000000000000000 and -2.854536177956625 ave velocity (Angstrom/ps) is -0.010649026014104 -0.013342724290931 0.000083670008923 total force (eV/Angstrom) is 18.620120516097561 1.865825736487829 15.638837975757374 average/maximum/minimum number of neighbor atoms per atom is 73.411567476948875 82 and 26 average/maximum/minimum host electron density per atom is 0.664653103486209 0.753388227926507 and 0.298081807099223 in total total force (eV/Angstrom) is 17.987557002064698 1.356923754014519 15.073880157085465 ave velocity (Angstrom/ps) is -0.010892223700472 -0.013091291008743 0.000078467490663 ave kinetic energy (eV) is 0.001048472801715 global force vector length (eV/Angstrom) is 20.028730628412742 maximum force (eV/Angstrom) is 0.624153430876328 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.328571428571429 76 and 17 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.621648139534948 58.004455134579942 31.870264943676649 The deformation gradient is reversed dynamics using ld at timestep 2650 dynamics using ld at timestep 2700 timestep and time 2700 5.399999999999627 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -1.907818113933649 0.000000000000000 and -2.844295668526837 ave velocity (Angstrom/ps) is -0.039336776213890 -0.011979949385964 -0.000067411987071 total force (eV/Angstrom) is -0.001386508581394 -0.051205984666067 -0.350042917537466 average/maximum/minimum number of neighbor atoms per intpo is 74.791862068965514 82 and 26 average/maximum/minimum host electron density per intpo is 0.674423555292399 0.731476652922185 and 0.332437196181125 in the atomistic domain average/maximum/minimum energy (eV) per atom is -1.588201988621302 0.000000000000000 and -2.853114352113331 ave velocity (Angstrom/ps) is -0.009742180175647 -0.012374453903518 0.000094858480764 total force (eV/Angstrom) is 9.255395966440702 -1.509019025923934 17.730085491815096 average/maximum/minimum number of neighbor atoms per atom is 73.411567476948875 82 and 26 average/maximum/minimum host electron density per atom is 0.664532317058730 0.751758721160270 and 0.298439676786142 in total total force (eV/Angstrom) is 9.254009457859308 -1.560225010590001 17.380042574277631 ave velocity (Angstrom/ps) is -0.010542127313113 -0.012363790377004 0.000090472281471 ave kinetic energy (eV) is 0.000972990144812 global force vector length (eV/Angstrom) is 19.950006509245412 maximum force (eV/Angstrom) is 0.739382111886406 average/maximum/minimum number of neighbor cells per cell is 23.171428571428571 27 and 14 average/maximum/minimum number of atomps per cell is 26.328571428571429 76 and 17 box boundaries/lengths are (Angstrom) x from -0.723016683763248 to 80.254851897720172 length is 80.977868581483420 y from -0.000000119209296 to 116.046617925014687 length is 116.046618044223976 z from -0.851285791315075 to 64.503097458189984 length is 63.756790465028956 center of mass (Angstrom) is at 40.621648139534948 58.004455134579942 31.870264943676649 Elapsed time (in h) Total time (%) 0.259402817446325 Interaction time (%) 0.145957430187199( 56.266709677276452) Neighbor time (%) 0.003265008756684( 1.258663567661336) Communication time (%) 0.130634261858132( 50.359615652656856) Input/Output time (%) 0.026396501188477( 10.175872971749362) Other time (%) -0.046850384544167( -18.060861869343999)