Concurrent Atomistic-Continuum (CAC) Simulator PI: Prof. David L. McDowell (Georgia Tech) Contact: david.mcdowell@me.gatech.edu Version: 1.0 There are 23 elements 184 nodes 108433 atoms, and 7680 cells The system contains 2 grains The lattice space of grain 1 is x 2.489015869776651 y 4.311101947298393 z 6.096818842642445 The unit length of grain 1 is x 4.978031739553295 y 2.874067964865595 z 2.032272947547482 The boundaries of grain 1 prior to modification are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.359258495608199 to 74.033595718300347 length is 74.392854213908549 z from -4.403258053019544 to 101.274935219449546 length is 105.678193272469088 The lattice space of grain 2 is x 2.489015869776637 y 12.933305841895177 z 18.290456527927336 The unit length of grain 2 is x 4.978031739553295 y 2.395056637387996 z 3.387121579245804 The boundaries of grain 2 prior to modification are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from 74.033595718300347 to 126.391928868239347 length is 52.358333149939000 z from -4.403258053019544 to 101.274935219449546 length is 105.678193272469088 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 1 direction with periodic length 129.428825228385676 The box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272176155579245 length is 126.272176274788549 z from -4.064546014304256 to 100.936223180734245 length is 105.000769195038501 The lattice_space_max are x 2.489015869776651 y 12.933305841895177 z 18.290456527927336 The box contains number of lattice_space_max x 51.999999999999929 y 9.763333351767804 z 5.740740753775878 In coarse-grained domain, there are 23 elements with 184 and nodes There are 1 element types The 1 type contains 2197 atoms per element In atomistic domain, there are 108433 atoms There are 50531 atomaps in mapping configuration The unit cell volume is 10.903551999999999 Angstrom^3 The lattice name is Ni , the type is fcc , and the lattice parameter is 3.520000000000000 Angstrom The atomic mass is 58.693399999999997 g/mol The potential type is eam The cutoff radius are 5.803750000000000 and 6.803750000000000 Angstrom No modify 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 4 groups: Group 1 has 10 elements 80 nodes and 57798 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 -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272176155579245 length is 126.272176274788549 z from -4.064546014304256 to 48.794873351405748 length is 52.859419365710004 Group 2 has 13 elements 104 nodes and 50635 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 -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272176155579245 length is 126.272176274788549 z from 48.794873351405748 to 100.936223180734245 length is 52.141349829328497 Group 3 has 5 elements 20 nodes and 10699 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 -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272176155579245 length is 126.272176274788549 z from -4.064546014304256 to 5.080682249659412 length is 9.145228263963668 Group 4 has 8 elements 32 nodes and 8528 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 -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272176155579245 length is 126.272176274788549 z from 91.045827930917895 to 100.936223180734245 length is 9.890395249816351 Group 1 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom Group 2 is assigned displacement 0.008000000000000 0.000000000000000 0.000000000000000 Angstrom Group 3 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom Group 4 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom timestep and time 0 0.000000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is 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 123.688695652173919 134 and 46 average/maximum/minimum host electron density per intpo is 0.962446578382273 1.000000032432061 and 0.474285228642111 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 127.074691284018698 134 and 43 average/maximum/minimum host electron density per atom is 0.974900677486931 1.000000032432062 and 0.406927223088737 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 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 35.503124999999997 112 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272176155579245 length is 126.272176274788549 z from -4.064546014304256 to 100.936223180734245 length is 105.000769195038501 center of mass (Angstrom) is at 64.090733793045047 63.002148961083734 48.428858254150271 quasi-statics using cg at timestep 1 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 123.688695652173919 134 and 46 average/maximum/minimum host electron density per intpo is 0.961762866303589 1.021771089551841 and 0.474285228642111 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 127.074691284018698 134 and 43 average/maximum/minimum host electron density per atom is 0.973965995568239 1.023557152738680 and 0.406927223088737 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 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 35.503124999999997 112 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272176155579245 length is 126.272176274788549 z from -4.064546014304256 to 100.936223180734245 length is 105.000769195038501 center of mass (Angstrom) is at 64.090733793045047 63.002148961083734 48.428858254150271 dynamics using ld at timestep 150 dynamics using ld at timestep 200 Update neighbor list at 200 quasi-statics using cg at timestep 200 timestep and time 200 0.400000000000000 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is 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 122.942608695652169 136 and 46 average/maximum/minimum host electron density per intpo is 0.960878643142589 1.040738087666744 and 0.474285228642110 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 126.375236321046174 136 and 43 average/maximum/minimum host electron density per atom is 0.973603433045215 1.045405522947177 and 0.406927223088737 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 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.480338541666669 125 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272176155579245 length is 126.272176274788549 z from -4.064546014304256 to 100.936223180734245 length is 105.000769195038501 center of mass (Angstrom) is at 63.704801989880941 63.002148961083719 48.428858254150285 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 122.942608695652169 136 and 46 average/maximum/minimum host electron density per intpo is 0.960744089936388 1.086908534484835 and 0.474285228642110 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 126.375236321046174 136 and 43 average/maximum/minimum host electron density per atom is 0.974275222966130 1.102955005399558 and 0.406927223088737 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 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.480338541666669 125 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272176155579245 length is 126.272176274788549 z from -4.064546014304256 to 100.936223180734245 length is 105.000769195038501 center of mass (Angstrom) is at 63.704801989880941 63.002148961083719 48.428858254150285 dynamics using ld at timestep 350 dynamics using ld at timestep 400 Update neighbor list at 400 quasi-statics using cg at timestep 400 timestep and time 400 0.800000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is 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 122.651826086956518 137 and 46 average/maximum/minimum host electron density per intpo is 0.960722365354349 1.095612597321272 and 0.474285228642110 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 126.691994134626910 139 and 43 average/maximum/minimum host electron density per atom is 0.974251426423567 1.114349911423572 and 0.406927223088736 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 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.482812500000001 125 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272176155579245 length is 126.272176274788549 z from -4.064546014304256 to 100.936223180734245 length is 105.000769195038501 center of mass (Angstrom) is at 63.708873000462873 63.002148961083741 48.428858254150136 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 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 122.651826086956518 137 and 46 average/maximum/minimum host electron density per intpo is 0.960722786746410 1.095613360761103 and 0.474285228204957 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 126.691994134626910 139 and 43 average/maximum/minimum host electron density per atom is 0.974251588674511 1.114350960056667 and 0.406927223316278 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 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.482812500000001 125 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272176155579245 length is 126.272176274788549 z from -4.064546014304256 to 100.936223180734245 length is 105.000769195038501 center of mass (Angstrom) is at 63.708873000462873 63.002148961083741 48.428858254150136 dynamics using ld at timestep 550 dynamics using ld at timestep 600 Update neighbor list at 600 quasi-statics using cg at timestep 600 timestep and time 600 1.200000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.185221746740494 0.000000000000000 and -4.450000776586037 ave velocity (Angstrom/ps) is 0.001274275515824 -0.022642759301572 -0.000656595801228 total force (eV/Angstrom) is 0.362565128974214 0.015070335430685 -0.095604108694817 average/maximum/minimum number of neighbor atoms per intpo is 122.604869565217385 135 and 46 average/maximum/minimum host electron density per intpo is 0.960824676806684 1.044669106733231 and 0.474176239744050 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.633192837357975 0.000000000000000 and -4.457340976992285 ave velocity (Angstrom/ps) is 0.020550772375246 -0.000530961483975 -0.000032076506119 total force (eV/Angstrom) is 21.958896066885202 -35.812995810206345 -2.318011110640221 average/maximum/minimum number of neighbor atoms per atom is 126.693211476211118 136 and 43 average/maximum/minimum host electron density per atom is 0.974715921534605 1.062707876836831 and 0.406929547335172 in total total force (eV/Angstrom) is 22.321461195859417 -35.797925474775660 -2.413615219335038 ave velocity (Angstrom/ps) is 0.020518117492289 -0.000568419439898 -0.000033134457916 ave kinetic energy (eV) is 0.003241521997210 global force vector length (eV/Angstrom) is 75.137656993087774 maximum force (eV/Angstrom) is 1.932184659634676 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.315364583333334 125 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272727367985539 length is 126.272176274788549 z from -4.064546014304256 to 100.936223180734245 length is 105.000769195038501 center of mass (Angstrom) is at 64.076150482555136 63.002112252664240 48.428794947818233 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 -3.186318505850521 0.000000000000000 and -4.449813500284926 ave velocity (Angstrom/ps) is 0.034834201759267 0.000654900471940 0.000260545098492 total force (eV/Angstrom) is -0.133367112838313 -0.651133656446394 0.291919261984211 average/maximum/minimum number of neighbor atoms per intpo is 122.604869565217385 135 and 46 average/maximum/minimum host electron density per intpo is 0.960696757119857 1.044434198466201 and 0.473984421981817 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.632738530821454 0.000000000000000 and -4.456860863295284 ave velocity (Angstrom/ps) is 0.030523938071901 -0.016478731325161 0.000014118693250 total force (eV/Angstrom) is 102.858939583905340 -149.125833788122492 9.322191027150847 average/maximum/minimum number of neighbor atoms per atom is 126.693211476211118 136 and 43 average/maximum/minimum host electron density per atom is 0.974851308131374 1.063297106898567 and 0.406936428128673 in total total force (eV/Angstrom) is 102.725572471067025 -149.776967444568896 9.614110289135057 ave velocity (Angstrom/ps) is 0.030531239769780 -0.016449706510899 0.000014536145938 ave kinetic energy (eV) is 0.002140211214013 global force vector length (eV/Angstrom) is 63.514577018694517 maximum force (eV/Angstrom) is 2.085068833566472 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.315364583333334 125 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.000000119209297 to 126.272727367985539 length is 126.272176274788549 z from -4.064546014304256 to 100.936223180734245 length is 105.000769195038501 center of mass (Angstrom) is at 64.076150482555136 63.002112252664240 48.428794947818233 dynamics using ld at timestep 750 dynamics using ld at timestep 800 Update neighbor list at 800 quasi-statics using cg at timestep 800 timestep and time 800 1.600000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.187174773899862 0.000000000000000 and -4.449741016560959 ave velocity (Angstrom/ps) is -0.004059060551521 0.001199899538929 0.001090358701286 total force (eV/Angstrom) is -0.363504204356966 0.018722717958235 0.400346594620076 average/maximum/minimum number of neighbor atoms per intpo is 122.993739130434776 135 and 46 average/maximum/minimum host electron density per intpo is 0.960973872865973 1.043952526406552 and 0.473811299917436 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.633291456728107 0.000000000000000 and -4.456270742922661 ave velocity (Angstrom/ps) is 0.062397672453056 -0.026857419849789 -0.000033938635579 total force (eV/Angstrom) is 136.520159698955212 -46.492274115767252 -34.867097561605398 average/maximum/minimum number of neighbor atoms per atom is 126.780057731502396 136 and 43 average/maximum/minimum host electron density per atom is 0.974868486166267 1.063029779967912 and 0.406947863125729 in total total force (eV/Angstrom) is 136.156655494598255 -46.473551397809018 -34.466750966985323 ave velocity (Angstrom/ps) is 0.062285093032958 -0.026809890026948 -0.000032034046886 ave kinetic energy (eV) is 0.002082275520921 global force vector length (eV/Angstrom) is 61.754767002249991 maximum force (eV/Angstrom) is 1.453561651080115 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.406510416666670 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.277533083972486 length is 126.272176274788549 z from -4.064546014304256 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.162437768396018 63.002145926452641 48.428961914179112 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 -3.187704339750787 0.000000000000000 and -4.449561021547271 ave velocity (Angstrom/ps) is -0.032318377214083 -0.005336759341189 0.000920630653129 total force (eV/Angstrom) is 0.119271659064874 0.076497688468008 1.031490603265637 average/maximum/minimum number of neighbor atoms per intpo is 122.993739130434776 135 and 46 average/maximum/minimum host electron density per intpo is 0.960604146877242 1.044404202096622 and 0.473713042148196 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.632818209846959 0.000000000000000 and -4.457222795321571 ave velocity (Angstrom/ps) is 0.069629304959829 -0.025826646631476 -0.000020787213303 total force (eV/Angstrom) is 17.089669704520777 -29.760805686736489 -13.725234333240914 average/maximum/minimum number of neighbor atoms per atom is 126.780057731502396 136 and 43 average/maximum/minimum host electron density per atom is 0.974685997264227 1.064143343604022 and 0.406963848742653 in total total force (eV/Angstrom) is 17.208941363585652 -29.684307998268480 -12.693743729975278 ave velocity (Angstrom/ps) is 0.069456602956275 -0.025791936233827 -0.000019192427152 ave kinetic energy (eV) is 0.001619695864558 global force vector length (eV/Angstrom) is 57.351613028974697 maximum force (eV/Angstrom) is 1.216417094816209 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.406510416666670 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.277533083972486 length is 126.272176274788549 z from -4.064546014304256 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.162437768396018 63.002145926452641 48.428961914179112 dynamics using ld at timestep 950 dynamics using ld at timestep 1000 Update neighbor list at 1000 quasi-statics using cg at timestep 1000 timestep and time 1000 2.000000000000001 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.187605630799324 0.000000000000000 and -4.449426143745581 ave velocity (Angstrom/ps) is 0.006893937801793 -0.038932287810534 0.000777376385273 total force (eV/Angstrom) is 0.368639252611083 -0.292790411663832 0.096341412389145 average/maximum/minimum number of neighbor atoms per intpo is 123.171130434782611 136 and 46 average/maximum/minimum host electron density per intpo is 0.960916625662235 1.045592438592603 and 0.473651401369704 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.632679006303365 0.000000000000000 and -4.456607477555975 ave velocity (Angstrom/ps) is 0.066138164943588 -0.014178923550594 -0.000006700611348 total force (eV/Angstrom) is 46.811281619527414 20.543915453483720 0.312794225540357 average/maximum/minimum number of neighbor atoms per atom is 126.868554775760146 136 and 43 average/maximum/minimum host electron density per atom is 0.974760864468976 1.067036502974807 and 0.406984380484138 in total total force (eV/Angstrom) is 47.179920872138496 20.251125041819886 0.409135637929503 ave velocity (Angstrom/ps) is 0.066037803694483 -0.014220856388215 -0.000005372364688 ave kinetic energy (eV) is 0.001487800212852 global force vector length (eV/Angstrom) is 57.562648149586167 maximum force (eV/Angstrom) is 0.940516351302173 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.438802083333336 121 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.285056937995549 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.351787346609569 63.002148961083080 48.428858254150249 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 -3.187375732045277 0.000000000000000 and -4.449574224762589 ave velocity (Angstrom/ps) is 0.004730891886569 -0.021986003027443 -0.000441341095970 total force (eV/Angstrom) is 0.536337760605081 -0.010820377996997 -0.494486243512441 average/maximum/minimum number of neighbor atoms per intpo is 123.171130434782611 136 and 46 average/maximum/minimum host electron density per intpo is 0.960664281045888 1.046347538616132 and 0.473536455421585 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.632392358719555 0.000000000000000 and -4.457253654814729 ave velocity (Angstrom/ps) is 0.081574186945957 -0.017434630442909 0.000006944838912 total force (eV/Angstrom) is 101.371219053500113 -93.314546569603380 4.585489169745014 average/maximum/minimum number of neighbor atoms per atom is 126.868554775760146 136 and 43 average/maximum/minimum host electron density per atom is 0.974743852799655 1.069461017448767 and 0.407009451698049 in total total force (eV/Angstrom) is 101.907556814105192 -93.325366947600372 4.091002926232574 ave velocity (Angstrom/ps) is 0.081444012421794 -0.017442340585479 0.000006185430974 ave kinetic energy (eV) is 0.001382103785794 global force vector length (eV/Angstrom) is 57.609076917414306 maximum force (eV/Angstrom) is 0.842524083307278 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.438802083333336 121 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.285056937995549 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.351787346609569 63.002148961083080 48.428858254150249 dynamics using ld at timestep 1150 dynamics using ld at timestep 1200 Update neighbor list at 1200 quasi-statics using cg at timestep 1200 timestep and time 1200 2.399999999999957 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.187089705746422 0.000000000000000 and -4.449535806361494 ave velocity (Angstrom/ps) is 0.041333189011976 -0.024114660951104 0.000428925347676 total force (eV/Angstrom) is 0.362676503177647 -0.165804478642655 0.004304975584017 average/maximum/minimum number of neighbor atoms per intpo is 123.127304347826083 136 and 46 average/maximum/minimum host electron density per intpo is 0.960813220724276 1.046454516545611 and 0.473638230792477 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.631902857064863 0.000000000000000 and -4.459006653879886 ave velocity (Angstrom/ps) is 0.073255368601464 -0.026546386655120 0.000076235498084 total force (eV/Angstrom) is -24.409014237907364 -27.475079634802075 30.508120269472926 average/maximum/minimum number of neighbor atoms per atom is 126.868075216954253 136 and 43 average/maximum/minimum host electron density per atom is 0.974409861224840 1.069389698941992 and 0.407039055223829 in total total force (eV/Angstrom) is -24.046337734729718 -27.640884113444731 30.512425245056942 ave velocity (Angstrom/ps) is 0.073201291605741 -0.026542267249046 0.000076832963788 ave kinetic energy (eV) is 0.001188227445374 global force vector length (eV/Angstrom) is 57.653836735321228 maximum force (eV/Angstrom) is 0.822901610029713 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.448697916666667 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.250317407855661 63.002148961083876 48.428858254150263 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 -3.186720182197245 0.000000000000000 and -4.449399933984829 ave velocity (Angstrom/ps) is 0.085485903061695 -0.031117696062472 -0.000244612020977 total force (eV/Angstrom) is 1.089826371385631 -0.279990057529978 -0.274067564691423 average/maximum/minimum number of neighbor atoms per intpo is 123.127304347826083 136 and 46 average/maximum/minimum host electron density per intpo is 0.961125766318332 1.046233793475811 and 0.473644416118420 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.631428017985054 0.000000000000000 and -4.456474469595149 ave velocity (Angstrom/ps) is 0.051060337278567 -0.027532374306574 0.000167508266532 total force (eV/Angstrom) is -9.081467842437261 -33.452632980815665 110.601174740124321 average/maximum/minimum number of neighbor atoms per atom is 126.868075216954253 136 and 43 average/maximum/minimum host electron density per atom is 0.974273825760266 1.068107380641936 and 0.407073181973880 in total total force (eV/Angstrom) is -7.991641471051631 -33.732623038345643 110.327107175432900 ave velocity (Angstrom/ps) is 0.051118655075082 -0.027538447934119 0.000166810124134 ave kinetic energy (eV) is 0.001095532928917 global force vector length (eV/Angstrom) is 57.674460324831223 maximum force (eV/Angstrom) is 0.900109187582323 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.448697916666667 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.250317407855661 63.002148961083876 48.428858254150263 dynamics using ld at timestep 1350 dynamics using ld at timestep 1400 Update neighbor list at 1400 quasi-statics using cg at timestep 1400 timestep and time 1400 2.799999999999913 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.186328187893960 0.000000000000000 and -4.449273810108828 ave velocity (Angstrom/ps) is 0.123989715932821 -0.033915179411329 -0.000238374061038 total force (eV/Angstrom) is 0.199411785632982 -0.015340746111945 -0.094986931282140 average/maximum/minimum number of neighbor atoms per intpo is 123.200695652173920 136 and 46 average/maximum/minimum host electron density per intpo is 0.961163283826250 1.045830827448333 and 0.473557763141822 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.630934236370501 0.000000000000000 and -4.456296548035700 ave velocity (Angstrom/ps) is 0.036918159422724 -0.025284513992984 0.000023615766966 total force (eV/Angstrom) is -36.666922306468784 -10.618706675357823 39.512026962781079 average/maximum/minimum number of neighbor atoms per atom is 126.893713168500369 136 and 43 average/maximum/minimum host electron density per atom is 0.974390232542348 1.066350669334955 and 0.407111822073960 in total total force (eV/Angstrom) is -36.467510520835802 -10.634047421469766 39.417040031498935 ave velocity (Angstrom/ps) is 0.037065660885643 -0.025299134562848 0.000023171949439 ave kinetic energy (eV) is 0.001071760944918 global force vector length (eV/Angstrom) is 57.867412513737847 maximum force (eV/Angstrom) is 0.679725062447168 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.399348958333334 121 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.327666608912068 63.002148961083563 48.428858254150235 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 -3.185895041186029 0.000000000000000 and -4.448877893593101 ave velocity (Angstrom/ps) is 0.110345838174437 -0.027283528494158 0.000382370384910 total force (eV/Angstrom) is 0.796151471406351 0.044397285638991 0.428414432716576 average/maximum/minimum number of neighbor atoms per intpo is 123.200695652173920 136 and 46 average/maximum/minimum host electron density per intpo is 0.961425604610363 1.046034579881124 and 0.473337610900412 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.630397175015237 0.000000000000000 and -4.456557744635278 ave velocity (Angstrom/ps) is 0.030383799415919 -0.028484615803363 0.000062798320370 total force (eV/Angstrom) is 82.692293727552027 -40.195773632756101 41.464031289080040 average/maximum/minimum number of neighbor atoms per atom is 126.893713168500369 136 and 43 average/maximum/minimum host electron density per atom is 0.974530225455213 1.066708799917937 and 0.407154964827721 in total total force (eV/Angstrom) is 83.488445198958374 -40.151376347117107 41.892445721796619 ave velocity (Angstrom/ps) is 0.030519257172362 -0.028482581130476 0.000063339683692 ave kinetic energy (eV) is 0.001076824894504 global force vector length (eV/Angstrom) is 58.297697782198547 maximum force (eV/Angstrom) is 0.854695980001137 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.399348958333334 121 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.327666608912068 63.002148961083563 48.428858254150235 dynamics using ld at timestep 1550 dynamics using ld at timestep 1600 Update neighbor list at 1600 quasi-statics using cg at timestep 1600 timestep and time 1600 3.199999999999869 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.185633416223877 0.000000000000000 and -4.448523365800756 ave velocity (Angstrom/ps) is 0.093937520950777 -0.002655560890782 0.000165866173613 total force (eV/Angstrom) is -0.144996583788328 0.002661293845584 0.016804610323759 average/maximum/minimum number of neighbor atoms per intpo is 123.258782608695654 136 and 46 average/maximum/minimum host electron density per intpo is 0.961426221889575 1.046208340485979 and 0.473402354920836 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.629730565227265 0.000000000000000 and -4.456347004484303 ave velocity (Angstrom/ps) is 0.035549574578363 -0.031124537462402 0.000094095591635 total force (eV/Angstrom) is 60.058609223947236 -31.139471794523100 19.353703251260033 average/maximum/minimum number of neighbor atoms per atom is 126.893814613632387 136 and 43 average/maximum/minimum host electron density per atom is 0.974495314060870 1.066886534123576 and 0.407202597885144 in total total force (eV/Angstrom) is 59.913612640158910 -31.136810500677516 19.370507861583793 ave velocity (Angstrom/ps) is 0.035648485265756 -0.031076310281673 0.000094217172853 ave kinetic energy (eV) is 0.001065613250573 global force vector length (eV/Angstrom) is 58.293707295941850 maximum force (eV/Angstrom) is 0.697740966909306 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.417968750000000 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.279628684045434 63.002148961083726 48.428858254150271 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 -3.185534059417751 0.000000000000000 and -4.448322515238966 ave velocity (Angstrom/ps) is 0.055944986566533 -0.014680681554132 0.000148592674505 total force (eV/Angstrom) is -0.711471124451718 -0.578697165895336 0.166485818112435 average/maximum/minimum number of neighbor atoms per intpo is 123.258782608695654 136 and 46 average/maximum/minimum host electron density per intpo is 0.961762358425443 1.045678042595423 and 0.473211323573497 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.628956552861214 0.000000000000000 and -4.457155665909501 ave velocity (Angstrom/ps) is 0.048279026226174 -0.035024929446265 -0.000011459432475 total force (eV/Angstrom) is 68.852295241326814 -27.863633878093083 -7.566353110784727 average/maximum/minimum number of neighbor atoms per atom is 126.893814613632387 136 and 43 average/maximum/minimum host electron density per atom is 0.974475276790566 1.065622694629141 and 0.407254707722921 in total total force (eV/Angstrom) is 68.140824116875095 -28.442331043988418 -7.399867292672291 ave velocity (Angstrom/ps) is 0.048292012560749 -0.034990465765514 -0.000011188300077 ave kinetic energy (eV) is 0.001063518025066 global force vector length (eV/Angstrom) is 58.794884208426787 maximum force (eV/Angstrom) is 0.814445412003477 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.417968750000000 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.279628684045434 63.002148961083726 48.428858254150271 dynamics using ld at timestep 1750 dynamics using ld at timestep 1800 Update neighbor list at 1800 quasi-statics using cg at timestep 1800 timestep and time 1800 3.599999999999825 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.185498348547821 0.000000000000000 and -4.447908248725379 ave velocity (Angstrom/ps) is 0.041484118223835 -0.003650478926287 -0.000840062025205 total force (eV/Angstrom) is 0.125705244814912 0.048650807848087 -0.174853114083581 average/maximum/minimum number of neighbor atoms per intpo is 123.300869565217397 136 and 46 average/maximum/minimum host electron density per intpo is 0.961625087285965 1.045444885563075 and 0.473132480703215 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.628119217850945 0.000000000000000 and -4.455238710665459 ave velocity (Angstrom/ps) is 0.044722746678955 -0.032827130947318 0.000010582276054 total force (eV/Angstrom) is 0.579017340702725 -7.717829219343884 36.017789238120471 average/maximum/minimum number of neighbor atoms per atom is 126.934254332168251 137 and 43 average/maximum/minimum host electron density per atom is 0.974436290915706 1.064633062018243 and 0.407311280480533 in total total force (eV/Angstrom) is 0.704722585517637 -7.669178411495798 35.842936124036889 ave velocity (Angstrom/ps) is 0.044717260358805 -0.032777704946123 0.000009141262664 ave kinetic energy (eV) is 0.001088202746778 global force vector length (eV/Angstrom) is 59.001172571051960 maximum force (eV/Angstrom) is 0.944588718033594 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.409635416666667 118 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.318710385631604 63.002148961083954 48.428858254150271 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 -3.185702990376083 0.000000000000000 and -4.447236269271657 ave velocity (Angstrom/ps) is 0.038119064573215 -0.010642687331322 0.000546415255638 total force (eV/Angstrom) is -0.592707254242050 0.136754970675223 0.612213160354690 average/maximum/minimum number of neighbor atoms per intpo is 123.300869565217397 136 and 46 average/maximum/minimum host electron density per intpo is 0.961933522301234 1.045773758643934 and 0.473038489258907 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.627203738554450 0.000000000000000 and -4.455019817179748 ave velocity (Angstrom/ps) is 0.041571010145600 -0.025529177117033 0.000017320883611 total force (eV/Angstrom) is 12.240711068490695 -16.084146599380560 11.436510654572198 average/maximum/minimum number of neighbor atoms per atom is 126.934254332168251 137 and 43 average/maximum/minimum host electron density per atom is 0.974324513653742 1.064751551748989 and 0.407372300098874 in total total force (eV/Angstrom) is 11.648003814248645 -15.947391628705336 12.048723814926888 ave velocity (Angstrom/ps) is 0.041565162460750 -0.025503959019308 0.000018217183126 ave kinetic energy (eV) is 0.001154391228589 global force vector length (eV/Angstrom) is 59.604272497871612 maximum force (eV/Angstrom) is 0.958073672239660 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.409635416666667 118 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.318710385631604 63.002148961083954 48.428858254150271 dynamics using ld at timestep 1950 dynamics using ld at timestep 2000 Update neighbor list at 2000 quasi-statics using cg 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 -3.185638501602316 0.000000000000000 and -4.447886269467022 ave velocity (Angstrom/ps) is 0.043217193439564 -0.036227696255242 -0.000031433270646 total force (eV/Angstrom) is -0.070287382979328 -0.075547274248169 -0.065952150131219 average/maximum/minimum number of neighbor atoms per intpo is 123.204173913043476 136 and 46 average/maximum/minimum host electron density per intpo is 0.961699766253708 1.046103160154384 and 0.472846603241671 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.626214659451547 0.000000000000000 and -4.454937005320240 ave velocity (Angstrom/ps) is 0.044467915599456 -0.018500511157184 0.000080714730368 total force (eV/Angstrom) is 63.478225001214213 -3.125714480686053 -6.623035443803976 average/maximum/minimum number of neighbor atoms per atom is 126.748526740014569 137 and 43 average/maximum/minimum host electron density per atom is 0.974264787061338 1.064989232434500 and 0.407437750587425 in total total force (eV/Angstrom) is 63.407937618234882 -3.201261754934222 -6.688987593935194 ave velocity (Angstrom/ps) is 0.044465796843852 -0.018530541466050 0.000080524748761 ave kinetic energy (eV) is 0.001257120612837 global force vector length (eV/Angstrom) is 60.153816042785216 maximum force (eV/Angstrom) is 1.117917097006510 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.423177083333336 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.735581869218791 63.002148961084131 48.428858254150256 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 -3.185599307559503 0.000000000000000 and -4.447794451843950 ave velocity (Angstrom/ps) is 0.023607835599264 -0.032420979318137 0.000087731043099 total force (eV/Angstrom) is 0.149295729867289 -0.098181915300857 0.098295387258823 average/maximum/minimum number of neighbor atoms per intpo is 123.204173913043476 136 and 46 average/maximum/minimum host electron density per intpo is 0.962042916857446 1.046248835107647 and 0.472412003156807 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.625232663122577 0.000000000000000 and -4.455059644782692 ave velocity (Angstrom/ps) is 0.052096664012561 -0.021589557223427 -0.000062716181852 total force (eV/Angstrom) is 65.238375811619946 -2.702053203563122 -41.409797448264634 average/maximum/minimum number of neighbor atoms per atom is 126.748526740014569 137 and 43 average/maximum/minimum host electron density per atom is 0.974230787606849 1.064966049472973 and 0.407507614224860 in total total force (eV/Angstrom) is 65.387671541487236 -2.800235118863979 -41.311502061005811 ave velocity (Angstrom/ps) is 0.052048403202301 -0.021607905931875 -0.000062461320372 ave kinetic energy (eV) is 0.001361893571149 global force vector length (eV/Angstrom) is 60.847295792347666 maximum force (eV/Angstrom) is 1.332558901588155 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.423177083333336 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.735581869218791 63.002148961084131 48.428858254150256 dynamics using ld at timestep 2150 dynamics using ld at timestep 2200 Update neighbor list at 2200 quasi-statics using cg 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 -3.184962361148450 0.000000000000000 and -4.447345811156095 ave velocity (Angstrom/ps) is 0.021973246207645 -0.032314666936384 0.000426134624560 total force (eV/Angstrom) is -0.025083926728983 -0.118320996086794 0.140457275897142 average/maximum/minimum number of neighbor atoms per intpo is 123.376347826086956 136 and 45 average/maximum/minimum host electron density per intpo is 0.962244553336376 1.047057943367865 and 0.472065937848491 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.624424077644701 0.000000000000000 and -4.453723778987048 ave velocity (Angstrom/ps) is 0.050886926664253 -0.017080715413241 -0.000072787545843 total force (eV/Angstrom) is 18.648774243459822 12.533066789295832 -49.882664070067818 average/maximum/minimum number of neighbor atoms per atom is 126.275663312829124 137 and 43 average/maximum/minimum host electron density per atom is 0.974143932154583 1.065932313572928 and 0.407581872016398 in total total force (eV/Angstrom) is 18.623690316730841 12.414745793209038 -49.742206794170677 ave velocity (Angstrom/ps) is 0.050837946143671 -0.017106522120113 -0.000071942358816 ave kinetic energy (eV) is 0.001498352617913 global force vector length (eV/Angstrom) is 61.770531144168451 maximum force (eV/Angstrom) is 1.098050058706555 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.414843750000003 120 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.905750111542204 63.002148961083918 48.428858254150256 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 -3.183998856130505 0.000000000000000 and -4.446710936430535 ave velocity (Angstrom/ps) is -0.003706325884196 -0.016771923116667 0.000116299783243 total force (eV/Angstrom) is -0.300445068372689 -0.205431581154758 0.130304300828304 average/maximum/minimum number of neighbor atoms per intpo is 123.376347826086956 136 and 45 average/maximum/minimum host electron density per intpo is 0.962220687818388 1.047577552928625 and 0.471791641623941 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.623519960607982 0.000000000000000 and -4.454927970192685 ave velocity (Angstrom/ps) is 0.044627283984998 -0.017685712785330 -0.000152849900809 total force (eV/Angstrom) is 12.559958571659758 -30.968134546020089 -100.922652585358222 average/maximum/minimum number of neighbor atoms per atom is 126.275663312829124 137 and 43 average/maximum/minimum host electron density per atom is 0.974030617005990 1.066834589954366 and 0.407660503427888 in total total force (eV/Angstrom) is 12.259513503287069 -31.173566127174848 -100.792348284529922 ave velocity (Angstrom/ps) is 0.044545405603014 -0.017684164802058 -0.000152393954301 ave kinetic energy (eV) is 0.001515075200979 global force vector length (eV/Angstrom) is 63.007302089751150 maximum force (eV/Angstrom) is 1.797851969621849 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.414843750000003 120 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.905750111542204 63.002148961083918 48.428858254150256 dynamics using ld at timestep 2350 dynamics using ld at timestep 2400 Update neighbor list at 2400 quasi-statics using cg 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 -3.183285841827023 0.000000000000000 and -4.445862284600238 ave velocity (Angstrom/ps) is -0.002069009982373 -0.008169961567749 -0.000471249841995 total force (eV/Angstrom) is 0.055046494552437 0.093380196363063 -0.021065643651569 average/maximum/minimum number of neighbor atoms per intpo is 123.334956521739130 136 and 45 average/maximum/minimum host electron density per intpo is 0.962224083247843 1.048405777629156 and 0.471510723546162 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.622416914506935 0.000000000000000 and -4.456064428353562 ave velocity (Angstrom/ps) is 0.038850714522100 -0.023809065649801 -0.000040787239202 total force (eV/Angstrom) is 15.774292829031067 -48.360322903632394 -44.469929606311418 average/maximum/minimum number of neighbor atoms per atom is 125.659070578145034 136 and 43 average/maximum/minimum host electron density per atom is 0.973823881473702 1.067780905254059 and 0.407743487905163 in total total force (eV/Angstrom) is 15.829339323583504 -48.266942707269330 -44.490995249962985 ave velocity (Angstrom/ps) is 0.038781395453180 -0.023782572604043 -0.000041516453956 ave kinetic energy (eV) is 0.001384341294337 global force vector length (eV/Angstrom) is 65.036964463187886 maximum force (eV/Angstrom) is 2.232033793929992 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.413020833333334 123 and 21 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 65.133421378335498 63.002148961083492 48.428858254150256 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 -3.182240518268184 0.000000000000000 and -4.444472662757052 ave velocity (Angstrom/ps) is -0.017646556263328 0.013151221758564 0.000706671712814 total force (eV/Angstrom) is -0.131724272196540 -0.567554539679270 0.791767283528099 average/maximum/minimum number of neighbor atoms per intpo is 123.334956521739130 136 and 45 average/maximum/minimum host electron density per intpo is 0.962534969910405 1.049100971891229 and 0.471343578924726 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.621232118671478 0.000000000000000 and -4.454108259292308 ave velocity (Angstrom/ps) is 0.036902748917828 -0.026670125634720 -0.000104977217938 total force (eV/Angstrom) is 30.688411061832152 -16.914437316501029 -69.313615770945049 average/maximum/minimum number of neighbor atoms per atom is 125.659070578145034 136 and 43 average/maximum/minimum host electron density per atom is 0.973549785106526 1.069516856407037 and 0.407830802129482 in total total force (eV/Angstrom) is 30.556686789635613 -17.481991856180301 -68.521848487416946 ave velocity (Angstrom/ps) is 0.036810340987639 -0.026602667244962 -0.000103602263711 ave kinetic energy (eV) is 0.001308118115503 global force vector length (eV/Angstrom) is 64.608854114156898 maximum force (eV/Angstrom) is 2.022349377293533 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.413020833333334 123 and 21 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586368001080 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 65.133421378335498 63.002148961083492 48.428858254150256 The deformation gradient is reversed dynamics using ld at timestep 2550 dynamics using ld at timestep 2600 Update neighbor list at 2600 quasi-statics using cg 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 -3.183100269824410 0.000000000000000 and -4.444430384345255 ave velocity (Angstrom/ps) is -0.021266418481260 -0.006806754033304 0.000086460711005 total force (eV/Angstrom) is -0.105655206460573 -0.027644896673447 0.025250202962443 average/maximum/minimum number of neighbor atoms per intpo is 123.458782608695657 136 and 44 average/maximum/minimum host electron density per intpo is 0.962609917067325 1.049379772950286 and 0.471237054577972 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.623301425835674 0.000000000000000 and -4.451652001470845 ave velocity (Angstrom/ps) is 0.030290103981803 -0.020999425463108 -0.000038464987870 total force (eV/Angstrom) is -8.549050471288661 11.707954157507880 -20.144313948799986 average/maximum/minimum number of neighbor atoms per atom is 125.809255484953837 136 and 43 average/maximum/minimum host electron density per atom is 0.973796128948895 1.071200570131069 and 0.407743487905163 in total total force (eV/Angstrom) is -8.654705677749233 11.680309260834433 -20.119063745837543 ave velocity (Angstrom/ps) is 0.030202765902743 -0.020975382711577 -0.000038253360513 ave kinetic energy (eV) is 0.001226522491116 global force vector length (eV/Angstrom) is 64.736620728238975 maximum force (eV/Angstrom) is 0.949008082381164 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.427473958333330 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586730036800 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 65.066954730790997 63.002152820006600 48.428858616186062 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 -3.183913469742624 0.000000000000000 and -4.445025889940876 ave velocity (Angstrom/ps) is -0.034380323553906 -0.009225833903502 0.000640198932755 total force (eV/Angstrom) is 0.129429003007777 -0.928159939690109 0.717290024085727 average/maximum/minimum number of neighbor atoms per intpo is 123.458782608695657 136 and 44 average/maximum/minimum host electron density per intpo is 0.963006144935032 1.048917981327091 and 0.471405737570799 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.624346498110655 0.000000000000000 and -4.454154709856638 ave velocity (Angstrom/ps) is 0.015046611710462 -0.015306119784820 -0.000042565403415 total force (eV/Angstrom) is -75.218069560446295 20.458136590608440 -28.104783832432425 average/maximum/minimum number of neighbor atoms per atom is 125.809255484953837 136 and 43 average/maximum/minimum host electron density per atom is 0.974006291292409 1.070624890975822 and 0.407660503427888 in total total force (eV/Angstrom) is -75.088640557438524 19.529976650918332 -27.387493808346697 ave velocity (Angstrom/ps) is 0.014962881207054 -0.015295819623684 -0.000041408783017 ave kinetic energy (eV) is 0.000962785946077 global force vector length (eV/Angstrom) is 59.798359997680507 maximum force (eV/Angstrom) is 1.910990211538728 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.427473958333330 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064586730036800 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 65.066954730790997 63.002152820006600 48.428858616186062 The deformation gradient is reversed dynamics using ld at timestep 2750 dynamics using ld at timestep 2800 Update neighbor list at 2800 quasi-statics using cg at timestep 2800 Update neighbor list at 2800 timestep and time 2800 5.599999999999605 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.183111512663630 0.000000000000000 and -4.444262665890302 ave velocity (Angstrom/ps) is -0.035135605372137 0.011079602746726 0.000124416975073 total force (eV/Angstrom) is -0.126921596707500 0.095251208280565 0.112329260011409 average/maximum/minimum number of neighbor atoms per intpo is 123.632347826086956 136 and 44 average/maximum/minimum host electron density per intpo is 0.962969728332846 1.049205360860239 and 0.471370122647925 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.623632639361040 0.000000000000000 and -4.456702195688907 ave velocity (Angstrom/ps) is -0.002604414089850 -0.011714309637462 -0.000007454377959 total force (eV/Angstrom) is -63.684994695200352 5.117666851843111 -26.886757176302471 average/maximum/minimum number of neighbor atoms per atom is 125.843608495568688 136 and 43 average/maximum/minimum host electron density per atom is 0.974162522126636 1.070702267127058 and 0.407743487905163 in total total force (eV/Angstrom) is -63.811916291907849 5.212918060123675 -26.774427916291060 ave velocity (Angstrom/ps) is -0.002659522767091 -0.011675696161867 -0.000007230984486 ave kinetic energy (eV) is 0.000942341760808 global force vector length (eV/Angstrom) is 61.273845781476240 maximum force (eV/Angstrom) is 1.223049259787427 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.424479166666664 124 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064596053618266 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.993603931105667 63.002160141175622 48.428867577731651 dynamics using ld at timestep 2850 dynamics using ld at timestep 2900 timestep and time 2900 5.799999999999583 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.182256214792341 0.000000000000000 and -4.442884694531461 ave velocity (Angstrom/ps) is -0.024617643710974 0.022680276318386 0.000096770897998 total force (eV/Angstrom) is -0.356884310511178 0.011762387105662 0.108423797985840 average/maximum/minimum number of neighbor atoms per intpo is 123.632347826086956 136 and 44 average/maximum/minimum host electron density per intpo is 0.962889643863466 1.049234924016125 and 0.471267487009915 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.622254336516082 0.000000000000000 and -4.480859358910461 ave velocity (Angstrom/ps) is -0.023253676987929 -0.008138726648736 -0.000076212087400 total force (eV/Angstrom) is -90.780496637318990 -13.023072925650585 -50.320778612035127 average/maximum/minimum number of neighbor atoms per atom is 125.843608495568688 136 and 43 average/maximum/minimum host electron density per atom is 0.974177772855102 1.069748200180559 and 0.407830802129482 in total total force (eV/Angstrom) is -91.137380947830167 -13.011310538544922 -50.212354814049284 ave velocity (Angstrom/ps) is -0.023255987582744 -0.008086518462670 -0.000075919049760 ave kinetic energy (eV) is 0.000836690314285 global force vector length (eV/Angstrom) is 58.278798198241461 maximum force (eV/Angstrom) is 2.065275789448572 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.424479166666664 124 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064596053618266 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.993603931105667 63.002160141175622 48.428867577731651 dynamics using ld at timestep 2950 dynamics using ld at timestep 3000 Update neighbor list at 3000 quasi-statics using cg at timestep 3000 Update neighbor list at 3000 timestep and time 3000 5.999999999999561 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.181299176701669 0.000000000000000 and -4.441723445544514 ave velocity (Angstrom/ps) is -0.024083417879174 0.018779104838259 0.000118373949559 total force (eV/Angstrom) is -0.016503851909780 0.058137785393238 0.027925650605889 average/maximum/minimum number of neighbor atoms per intpo is 123.534260869565216 136 and 44 average/maximum/minimum host electron density per intpo is 0.962876650776051 1.049499977915545 and 0.470961206631086 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.621096995349830 0.000000000000000 and -4.471815265344551 ave velocity (Angstrom/ps) is -0.030260708781737 -0.000157573434179 -0.000019715759487 total force (eV/Angstrom) is 3.208155560505054 25.293016072379640 -2.771653418370040 average/maximum/minimum number of neighbor atoms per atom is 125.674886796454956 136 and 44 average/maximum/minimum host electron density per atom is 0.974088882348803 1.070015159743483 and 0.407922421813773 in total total force (eV/Angstrom) is 3.191651708595274 25.351153857772879 -2.743727767764151 ave velocity (Angstrom/ps) is -0.030250244291592 -0.000125494212675 -0.000019481831958 ave kinetic energy (eV) is 0.000946321148652 global force vector length (eV/Angstrom) is 60.941017529314280 maximum force (eV/Angstrom) is 3.689163512080343 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.419531249999999 128 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064596053618266 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.865040005723230 63.002148961084337 48.428858254150299 The deformation gradient is reversed dynamics using ld at timestep 3050 dynamics using ld at timestep 3100 timestep and time 3100 6.199999999999539 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.182318197326854 0.000000000000000 and -4.443263226097499 ave velocity (Angstrom/ps) is -0.032864322644767 0.016362441817858 0.000297274120795 total force (eV/Angstrom) is -0.183040355445021 0.097085950722696 0.333071097678365 average/maximum/minimum number of neighbor atoms per intpo is 123.534260869565216 136 and 44 average/maximum/minimum host electron density per intpo is 0.962887723877974 1.049237310484983 and 0.470946839621232 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.622601370373913 0.000000000000000 and -4.457129305305834 ave velocity (Angstrom/ps) is -0.029455185000459 0.003474339561722 -0.000055186702170 total force (eV/Angstrom) is -50.926844626213679 27.399098082831149 -36.438285801609588 average/maximum/minimum number of neighbor atoms per atom is 125.674886796454956 136 and 44 average/maximum/minimum host electron density per atom is 0.974239521558548 1.069954246823311 and 0.407830802129482 in total total force (eV/Angstrom) is -51.109884981658702 27.496184033553845 -36.105214703931225 ave velocity (Angstrom/ps) is -0.029460960167575 0.003496172339419 -0.000054589624443 ave kinetic energy (eV) is 0.001009417939040 global force vector length (eV/Angstrom) is 61.894254327069483 maximum force (eV/Angstrom) is 2.109408720964036 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.419531249999999 128 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064596053618266 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.865040005723230 63.002148961084337 48.428858254150299 dynamics using ld at timestep 3150 dynamics using ld at timestep 3200 Update neighbor list at 3200 quasi-statics using cg at timestep 3200 Update neighbor list at 3200 timestep and time 3200 6.399999999999517 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.183307625395244 0.000000000000000 and -4.444190904462277 ave velocity (Angstrom/ps) is -0.039859577091092 0.002896655322172 -0.000076722544628 total force (eV/Angstrom) is -0.024636476110146 -0.112741272803284 0.037395050061224 average/maximum/minimum number of neighbor atoms per intpo is 123.671652173913046 136 and 44 average/maximum/minimum host electron density per intpo is 0.963112720034488 1.048885905091953 and 0.471127819076331 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.624577518637481 0.000000000000000 and -4.453415316954540 ave velocity (Angstrom/ps) is -0.034212717979642 0.007366930657646 -0.000054404961237 total force (eV/Angstrom) is -39.436089374297687 19.041875300962122 -15.589664746230332 average/maximum/minimum number of neighbor atoms per atom is 126.050141562070593 136 and 43 average/maximum/minimum host electron density per atom is 0.974364273319568 1.069527318864003 and 0.407743487905163 in total total force (eV/Angstrom) is -39.460725850407833 18.929134028158838 -15.552269696169109 ave velocity (Angstrom/ps) is -0.034222283904649 0.007359357895907 -0.000054442767799 ave kinetic energy (eV) is 0.001113105831455 global force vector length (eV/Angstrom) is 62.535269497008485 maximum force (eV/Angstrom) is 1.202490824263153 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.426171875000001 126 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064596053618266 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.943192029202621 63.002146588274158 48.428840761661860 The deformation gradient is reversed dynamics using ld at timestep 3250 dynamics using ld at timestep 3300 timestep and time 3300 6.599999999999495 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.182443266047128 0.000000000000000 and -4.443397056307036 ave velocity (Angstrom/ps) is -0.025404229719106 -0.000642561987317 -0.000121067571141 total force (eV/Angstrom) is 0.643645509237543 -0.308006272253681 -0.135646213351067 average/maximum/minimum number of neighbor atoms per intpo is 123.671652173913046 136 and 44 average/maximum/minimum host electron density per intpo is 0.963034093461461 1.048937782331980 and 0.471031981689650 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.623323271944486 0.000000000000000 and -4.459069876602110 ave velocity (Angstrom/ps) is -0.045167543777584 0.012409871143689 -0.000053665006206 total force (eV/Angstrom) is -73.967471487448421 18.491082394401953 -35.433551141410021 average/maximum/minimum number of neighbor atoms per atom is 126.050141562070593 136 and 43 average/maximum/minimum host electron density per atom is 0.974032855684827 1.068981571494185 and 0.407830802129482 in total total force (eV/Angstrom) is -73.323825978210877 18.183076122148272 -35.569197354761087 ave velocity (Angstrom/ps) is -0.045134064213733 0.012387759985251 -0.000053779187889 ave kinetic energy (eV) is 0.000989784620568 global force vector length (eV/Angstrom) is 59.859068065019422 maximum force (eV/Angstrom) is 2.055657780413227 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.426171875000001 126 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064596053618266 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.943192029202621 63.002146588274158 48.428840761661860 dynamics using ld at timestep 3350 dynamics using ld at timestep 3400 Update neighbor list at 3400 quasi-statics using cg at timestep 3400 Update neighbor list at 3400 timestep and time 3400 6.799999999999473 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.181535229138147 0.000000000000000 and -4.442353384471394 ave velocity (Angstrom/ps) is -0.028798974842772 0.012106850268391 -0.000721976186032 total force (eV/Angstrom) is -0.105296894674327 0.043872643251248 0.016766431317563 average/maximum/minimum number of neighbor atoms per intpo is 123.584000000000003 136 and 44 average/maximum/minimum host electron density per intpo is 0.963047276218483 1.049166065804032 and 0.470926679716831 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.622158542685958 0.000000000000000 and -4.453877238332654 ave velocity (Angstrom/ps) is -0.045828207946181 0.018856030031595 -0.000012096099302 total force (eV/Angstrom) is -35.434619037343509 34.925084300642887 -16.203783798607027 average/maximum/minimum number of neighbor atoms per atom is 125.916399988933264 136 and 44 average/maximum/minimum host electron density per atom is 0.973848459688106 1.069152163440711 and 0.407922421813773 in total total force (eV/Angstrom) is -35.539915932017834 34.968956943894135 -16.187017367289464 ave velocity (Angstrom/ps) is -0.045799359986000 0.018844596746967 -0.000013298654482 ave kinetic energy (eV) is 0.001011875290662 global force vector length (eV/Angstrom) is 62.040560484817888 maximum force (eV/Angstrom) is 2.495063895102015 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.420182291666670 128 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064596053618266 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.957553721197044 63.002148961083876 48.428858254150242 dynamics using ld at timestep 3450 dynamics using ld at timestep 3500 timestep and time 3500 6.999999999999451 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.180515861525780 0.000000000000000 and -4.441478460144948 ave velocity (Angstrom/ps) is -0.043086440389797 0.007028252561322 0.000321718285488 total force (eV/Angstrom) is -0.490793936946981 1.151528802227068 0.360458765142928 average/maximum/minimum number of neighbor atoms per intpo is 123.584000000000003 136 and 44 average/maximum/minimum host electron density per intpo is 0.962895981265053 1.049606361427283 and 0.470572970348281 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.621121588878646 0.000000000000000 and -4.456924057343246 ave velocity (Angstrom/ps) is -0.044215619517939 0.022340562648832 -0.000014001761496 total force (eV/Angstrom) is -43.622160615146974 27.619990690707258 -9.244984154860036 average/maximum/minimum number of neighbor atoms per atom is 125.916399988933264 136 and 44 average/maximum/minimum host electron density per atom is 0.973779450332163 1.069876963537584 and 0.408018321917014 in total total force (eV/Angstrom) is -44.112954552093953 28.771519492934328 -8.884525389717108 ave velocity (Angstrom/ps) is -0.044213706659366 0.022314623200531 -0.000013433043076 ave kinetic energy (eV) is 0.001175390673173 global force vector length (eV/Angstrom) is 63.377175896672604 maximum force (eV/Angstrom) is 1.874756048907419 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.420182291666670 128 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064596053618266 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 64.957553721197044 63.002148961083876 48.428858254150242 The deformation gradient is reversed dynamics using ld at timestep 3550 dynamics using ld at timestep 3600 Update neighbor list at 3600 quasi-statics using cg at timestep 3600 Update neighbor list at 3600 timestep and time 3600 7.199999999999429 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.181519862276022 0.000000000000000 and -4.442480521407603 ave velocity (Angstrom/ps) is -0.043600775568808 0.014208636866369 0.000484591873437 total force (eV/Angstrom) is 0.009570463401403 0.017454552054308 0.030615106667637 average/maximum/minimum number of neighbor atoms per intpo is 123.575999999999993 136 and 44 average/maximum/minimum host electron density per intpo is 0.963016411434916 1.049683788056588 and 0.470496356693447 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.623399709024244 0.000000000000000 and -4.453865917016482 ave velocity (Angstrom/ps) is -0.048301876550049 0.022724460339137 -0.000065377545108 total force (eV/Angstrom) is -52.997187652063012 22.344689185912276 -11.526003995862512 average/maximum/minimum number of neighbor atoms per atom is 126.123643171359276 136 and 44 average/maximum/minimum host electron density per atom is 0.974158249989555 1.070655227381119 and 0.407922421813773 in total total force (eV/Angstrom) is -52.987617188661609 22.362143737966584 -11.495388889194874 ave velocity (Angstrom/ps) is -0.048293912763712 0.022710034314491 -0.000064445882725 ave kinetic energy (eV) is 0.001314402765728 global force vector length (eV/Angstrom) is 64.462168073981033 maximum force (eV/Angstrom) is 1.140659485036880 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.433984375000001 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064610360841641 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 65.545880035380478 63.002081821164950 48.428890053862169 dynamics using ld at timestep 3650 dynamics using ld at timestep 3700 timestep and time 3700 7.399999999999407 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.182486050364751 0.000000000000000 and -4.443059506178213 ave velocity (Angstrom/ps) is -0.046120807022582 0.024783351881430 0.000315787088730 total force (eV/Angstrom) is 0.026094119405112 -0.370236398345138 0.353813349089542 average/maximum/minimum number of neighbor atoms per intpo is 123.575999999999993 136 and 44 average/maximum/minimum host electron density per intpo is 0.963190172417600 1.049461976476740 and 0.470341607963579 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.624600014312558 0.000000000000000 and -4.451793710591877 ave velocity (Angstrom/ps) is -0.052950725914568 0.023085425411529 0.000029427184326 total force (eV/Angstrom) is -56.201552445733675 80.720003431430257 19.429973357019822 average/maximum/minimum number of neighbor atoms per atom is 126.123643171359276 136 and 44 average/maximum/minimum host electron density per atom is 0.974231048480660 1.070468817879034 and 0.407830802129474 in total total force (eV/Angstrom) is -56.175458326328560 80.349767033085115 19.783786706109364 ave velocity (Angstrom/ps) is -0.052939155855773 0.023088301742770 0.000029912285392 ave kinetic energy (eV) is 0.001166385703383 global force vector length (eV/Angstrom) is 61.654186713385080 maximum force (eV/Angstrom) is 1.929379097137462 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.433984375000001 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064610360841641 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 65.545880035380478 63.002081821164950 48.428890053862169 The deformation gradient is reversed dynamics using ld at timestep 3750 dynamics using ld at timestep 3800 Update neighbor list at 3800 quasi-statics using cg at timestep 3800 Update neighbor list at 3800 timestep and time 3800 7.599999999999385 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.181521736515827 0.000000000000000 and -4.442054415529887 ave velocity (Angstrom/ps) is -0.039610237770700 0.023336556795423 -0.000133107835311 total force (eV/Angstrom) is -0.011092078279926 0.009154304534002 0.048829741809523 average/maximum/minimum number of neighbor atoms per intpo is 123.578782608695647 136 and 44 average/maximum/minimum host electron density per intpo is 0.963221858223365 1.049576011397042 and 0.469472085834258 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.624307332207711 0.000000000000000 and -4.451202675521076 ave velocity (Angstrom/ps) is -0.060937042661922 0.023459633721561 -0.000069412530691 total force (eV/Angstrom) is -59.561105190425536 -2.123937923034154 -21.002369482364934 average/maximum/minimum number of neighbor atoms per atom is 126.300130034214675 136 and 44 average/maximum/minimum host electron density per atom is 0.974084313915312 1.069893718766884 and 0.407922421813773 in total total force (eV/Angstrom) is -59.572197268705459 -2.114783618500152 -20.953539740555410 ave velocity (Angstrom/ps) is -0.060900914504267 0.023459425226074 -0.000069520432180 ave kinetic energy (eV) is 0.001356142314286 global force vector length (eV/Angstrom) is 62.629816316798916 maximum force (eV/Angstrom) is 0.951029167094737 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.422395833333333 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064610360841641 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 66.301676484763036 63.002159994613642 48.428832203132174 dynamics using ld at timestep 3850 dynamics using ld at timestep 3900 timestep and time 3900 7.799999999999363 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.180391536526348 0.000000000000000 and -4.440624632516782 ave velocity (Angstrom/ps) is -0.046046799630312 0.033896044152458 -0.000235386384809 total force (eV/Angstrom) is -0.581081756242897 0.342017295509440 -0.263731001397439 average/maximum/minimum number of neighbor atoms per intpo is 123.578782608695647 136 and 44 average/maximum/minimum host electron density per intpo is 0.963242822927041 1.049762789209116 and 0.468652120518151 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.623302386298571 0.000000000000000 and -4.450922948234906 ave velocity (Angstrom/ps) is -0.073707889343534 0.012304227117750 -0.000079287320178 total force (eV/Angstrom) is -107.440356004163036 2.804665221113076 -52.351271583459678 average/maximum/minimum number of neighbor atoms per atom is 126.300130034214675 136 and 44 average/maximum/minimum host electron density per atom is 0.973975116442475 1.070012096625000 and 0.408018321917023 in total total force (eV/Angstrom) is -108.021437760405931 3.146682516622516 -52.615002584857116 ave velocity (Angstrom/ps) is -0.073661030743984 0.012340804212813 -0.000079551756021 ave kinetic energy (eV) is 0.001398021415061 global force vector length (eV/Angstrom) is 62.107016735669283 maximum force (eV/Angstrom) is 2.228929886284686 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.422395833333333 130 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064610360841641 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 66.301676484763036 63.002159994613642 48.428832203132174 dynamics using ld at timestep 3950 dynamics using ld at timestep 4000 Update neighbor list at 4000 quasi-statics using cg at timestep 4000 Update neighbor list at 4000 timestep and time 4000 7.999999999999341 ps in the coarse-grained domain average/maximum/minimum energy (eV) per node is -3.179186728611746 0.000000000000000 and -4.439401235489495 ave velocity (Angstrom/ps) is -0.050798671421103 0.036155161714230 -0.000029234800897 total force (eV/Angstrom) is -0.152351105977154 0.227518305346072 0.013214736307091 average/maximum/minimum number of neighbor atoms per intpo is 123.120000000000005 136 and 41 average/maximum/minimum host electron density per intpo is 0.963265377553617 1.050347481432406 and 0.467615376204942 in the atomistic domain average/maximum/minimum energy (eV) per atom is -3.622545620796661 0.000000000000000 and -4.450193001327040 ave velocity (Angstrom/ps) is -0.084501664130403 0.009436550622138 -0.000081552128403 total force (eV/Angstrom) is -78.005788076799519 -0.073349014181322 -43.928683573262319 average/maximum/minimum number of neighbor atoms per atom is 125.928868517886627 137 and 41 average/maximum/minimum host electron density per atom is 0.973997516495070 1.071410056887115 and 0.408118477119803 in total total force (eV/Angstrom) is -78.158139182776679 0.154169291164750 -43.915468836955228 ave velocity (Angstrom/ps) is -0.084444570391315 0.009481812638589 -0.000081463501501 ave kinetic energy (eV) is 0.001571555406356 global force vector length (eV/Angstrom) is 69.061924291747928 maximum force (eV/Angstrom) is 3.097218155316576 average/maximum/minimum number of neighbor cells per cell is 24.670833333333334 27 and 14 average/maximum/minimum number of atomps per cell is 36.428125000000001 126 and 22 box boundaries/lengths are (Angstrom) x from -0.622253967444159 to 128.806571260941524 length is 129.428825228385676 y from -0.377415639456023 to 126.388946589203101 length is 126.272176274788549 z from -4.064610360841641 to 100.936286487066226 length is 105.000769195038501 center of mass (Angstrom) is at 65.662958079776686 63.002148961083442 48.428858254150285 Elapsed time (in s) Total time (%) 22124.836244657635689 Interaction time (%) 35930.865400239825249( 162.400593626612078) Neighbor time (%) 52.205339998006821( 0.235958085387468) Communication time (%) 3644.473525956273079( 16.472318645234196) Input/Output time (%) 1139.275552868843079( 5.149306147492675) Other time (%) -18641.983574405312538( -84.258176504726407)