Concurrent Atomistic-Continuum (CAC) Simulator
PI: Prof. David L. McDowell (Georgia Tech)
Contact: david.mcdowell@me.gatech.edu
Version: 1.0
There are 110 elements 880 nodes 180154 atoms, and 24320 cells
The system contains 1 grains
The lattice space of grain 1 is
x 4.960216729135929 y 2.863782463805506 z 7.014805770653949
The unit length of grain 1 is
x 3.306811152757290 y 5.727564927611035 z 2.338268590217984
The boundaries of grain 1 prior to modification are (Angstrom)
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from -0.715945615951370 to 222.659086560878961 length is 223.375032176830331
z from -29.228357377724798 to 213.951576004945480 length is 243.179933382670271
The boundary conditions are
p in the x direction
s in the y direction
s in the z direction
The periodic bounary conditions are applied on direction 1 with periodic length 128.965634957534292
The box boundaries/lengths are (Angstrom)
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from -0.707562633999927 to 222.215135074589227 length is 222.922697708589141
z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163
The lattice_space_max are
x 4.960216729135929 y 2.863782463805506 z 7.014805770653949
The box contains number of lattice_space_max
x 26.000000000000025 y 77.842049990193985 z 34.335990668321841
In coarse-grained domain, there are 110 elements with 880 and nodes
There are 1 element types
The 1 type contains 2197 atoms per element
In atomistic domain, there are 180154 atoms
There are 241670 atomaps in mapping configuration
The unit cell volume is 16.607531249999997 Angstrom^3
The lattice name is Al , the type is fcc , and the lattice parameter is 4.050000000000000 Angstrom
The atomic mass is 26.981500000000000 g/mol
The potential type is eam
The cutoff radius are 6.286581279000000 and 7.286581279000000 Angstrom
There are 1 modify
The 1 modify style is dislocat
There is a dislocation in modify 1 with line direction 1, slip plane normal direction 3, origin 64.069466084672428 110.971570472463384 93.530743608719291, and character angle 30.000000000000000
The output is done every 200 step
The reduce is done every 200 step
The restart is done every 500 step
No temperature control
There are 4 groups:
Group 1 has 14 elements 14 nodes and 5366 atoms
Group 1 has shape block and style node in coarse-grained and atom in atomistic domain, respectively
Group/Modify 1 is inside the bound
Group/Modify 1 has boundary/length
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from -0.707562633999927 to 2.156219829805579 length is 2.863782463805506
z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163
Group 2 has 0 elements 0 nodes and 8112 atoms
Group 2 has shape block and style node in coarse-grained and atom in atomistic domain, respectively
Group/Modify 2 is inside the bound
Group/Modify 2 has boundary/length
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from 218.371795847121319 to 222.215135074589227 length is 3.843339227467908
z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163
Group 3 has 14 elements 56 nodes and 5070 atoms
Group 3 has shape block and style node in coarse-grained and atom in atomistic domain, respectively
Group/Modify 3 is inside the bound
Group/Modify 3 has boundary/length
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from -0.707562633999927 to 222.215135074589227 length is 222.922697708589141
z from -28.439366994821068 to -21.424561224167121 length is 7.014805770653947
Group 4 has 14 elements 56 nodes and 6760 atoms
Group 4 has shape block and style node in coarse-grained and atom in atomistic domain, respectively
Group/Modify 4 is inside the bound
Group/Modify 4 has boundary/length
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from -0.707562633999927 to 222.215135074589227 length is 222.922697708589141
z from 205.153665167955410 to 212.420938486443106 length is 7.267273318487696
Group 1 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom
Group 2 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom
Group 3 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom
Group 4 is assigned displacement 0.000000000000000 0.000000000000000 0.000000000000000 Angstrom
timestep and time
0 0.000000000000000 ps
in the coarse-grained domain
average/maximum/minimum energy (eV) per node is -2.885881492791651 0.000000000000000 and -3.360011662834200
ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000
total force (eV/Angstrom) is -0.077312776892993 -0.135308101242963 0.137089072668625
average/maximum/minimum number of neighbor atoms per intpo is 83.528436363636359 98 and 30
average/maximum/minimum host electron density per intpo is 0.985022490504102 1.075676834125025 and 0.410783893948500
in the atomistic domain
average/maximum/minimum energy (eV) per atom is -2.903907725773882 0.000000000000000 and -3.421663338718847
ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000
total force (eV/Angstrom) is 49.297762594763512 238.096250965291574 -33.389619252394027
average/maximum/minimum number of neighbor atoms per atom is 82.808863527870599 100 and 30
average/maximum/minimum host electron density per atom is 0.978977805240563 1.115801929502158 and 0.409961400672245
in total
total force (eV/Angstrom) is 49.220449817870517 237.960942864048604 -33.252530179725404
ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000
ave kinetic energy (eV) is 0.000000000000000
global force vector length (eV/Angstrom) is 26.929140778912654
maximum force (eV/Angstrom) is 3.306882404547690
average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14
average/maximum/minimum number of atomps per cell is 26.572121710526314 80 and 20
box boundaries/lengths are (Angstrom)
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from -0.707562633999927 to 222.215135074589227 length is 222.922697708589141
z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163
center of mass (Angstrom) is at 65.388273390615339 110.971303892295978 92.022565008875674
quasi-statics using cg at timestep 1
dynamics using ld at timestep 10
dynamics using ld at timestep 20
dynamics using ld at timestep 30
dynamics using ld at timestep 40
dynamics using ld at timestep 50
dynamics using ld at timestep 60
dynamics using ld at timestep 70
dynamics using ld at timestep 80
dynamics using ld at timestep 90
dynamics using ld at timestep 100
dynamics using ld at timestep 110
dynamics using ld at timestep 120
dynamics using ld at timestep 130
dynamics using ld at timestep 140
dynamics using ld at timestep 150
dynamics using ld at timestep 160
dynamics using ld at timestep 170
dynamics using ld at timestep 180
dynamics using ld at timestep 190
dynamics using ld at timestep 200
Update neighbor list at 200
quasi-statics using cg at timestep 200
timestep and time
200 0.400000000000000 ps
in the coarse-grained domain
average/maximum/minimum energy (eV) per node is -2.886113260493382 0.000000000000000 and -3.360195293502980
ave velocity (Angstrom/ps) is 0.001992980343498 -0.001198653796573 -0.004565373737418
total force (eV/Angstrom) is 0.048122723977774 0.010350293341232 -0.004429400535410
average/maximum/minimum number of neighbor atoms per intpo is 83.503200000000007 92 and 30
average/maximum/minimum host electron density per intpo is 0.984640916264394 1.027029390204352 and 0.410792867856070
in the atomistic domain
average/maximum/minimum energy (eV) per atom is -2.904152032966918 0.000000000000000 and -3.368873271691367
ave velocity (Angstrom/ps) is -0.001306683365146 0.000460415675151 -0.006555421059245
total force (eV/Angstrom) is -8.619818501930942 -9.188615780169966 -17.642464191430097
average/maximum/minimum number of neighbor atoms per atom is 82.787925885631182 92 and 30
average/maximum/minimum host electron density per atom is 0.978840867769644 1.026710497135444 and 0.409961400672245
in total
total force (eV/Angstrom) is -8.571695777953169 -9.178265486828733 -17.646893591965508
ave velocity (Angstrom/ps) is -0.001290643814213 0.000452350995947 -0.006545747508182
ave kinetic energy (eV) is 0.000034907034106
global force vector length (eV/Angstrom) is 3.460524816564865
maximum force (eV/Angstrom) is 0.273147913804482
average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14
average/maximum/minimum number of atomps per cell is 26.540542763157895 80 and 18
box boundaries/lengths are (Angstrom)
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from -0.707562633999927 to 222.215135074589227 length is 222.922697708589141
z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163
center of mass (Angstrom) is at 65.389190590454504 110.971303892295282 92.022565008875503
dynamics using ld at timestep 210
dynamics using ld at timestep 220
dynamics using ld at timestep 230
dynamics using ld at timestep 240
dynamics using ld at timestep 250
dynamics using ld at timestep 260
dynamics using ld at timestep 270
dynamics using ld at timestep 280
dynamics using ld at timestep 290
dynamics using ld at timestep 300
dynamics using ld at timestep 310
dynamics using ld at timestep 320
dynamics using ld at timestep 330
dynamics using ld at timestep 340
dynamics using ld at timestep 350
dynamics using ld at timestep 360
dynamics using ld at timestep 370
dynamics using ld at timestep 380
dynamics using ld at timestep 390
dynamics using ld at timestep 400
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 -2.886147301625665 0.000000000000000 and -3.360187558365495
ave velocity (Angstrom/ps) is -0.000025576441080 -0.003693703495844 -0.010452205370091
total force (eV/Angstrom) is -0.004423730009982 -0.033288852273976 -0.071283665991592
average/maximum/minimum number of neighbor atoms per intpo is 83.505454545454540 93 and 30
average/maximum/minimum host electron density per intpo is 0.984531008976427 1.017667319321228 and 0.410828354425119
in the atomistic domain
average/maximum/minimum energy (eV) per atom is -2.904148204492802 0.000000000000000 and -3.371714263409479
ave velocity (Angstrom/ps) is 0.001580561797326 -0.002438433599488 -0.011239367638497
total force (eV/Angstrom) is 5.881877837443064 -4.594197371895152 -10.992779347784852
average/maximum/minimum number of neighbor atoms per atom is 82.785489081563554 93 and 30
average/maximum/minimum host electron density per atom is 0.979004219666468 1.016751805882239 and 0.409961400672245
in total
total force (eV/Angstrom) is 5.877454107433081 -4.627486224169128 -11.064063013776444
ave velocity (Angstrom/ps) is 0.001572754415012 -0.002444535422951 -0.011235541269991
ave kinetic energy (eV) is 0.000026601245502
global force vector length (eV/Angstrom) is 2.889219017168861
maximum force (eV/Angstrom) is 0.168227301052040
average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14
average/maximum/minimum number of atomps per cell is 26.535402960526316 80 and 20
box boundaries/lengths are (Angstrom)
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from -0.707562633999927 to 222.215368458770257 length is 222.922697708589141
z from -28.439366994821068 to 212.420938486443106 length is 240.860305481264163
center of mass (Angstrom) is at 65.388884857174617 110.971303892296191 92.022565008875461
Elapsed time (in h)
Total time (%) 0.863930272836652
Interaction time (%) 1.148664493705663( 132.958009439130706)
Neighbor time (%) 0.004615689723028( 0.534266464337775)
Communication time (%) 0.096166036344237( 11.131226601017536)
Input/Output time (%) 0.202165502036611( 23.400673456298222)
Other time (%) -0.587681448972887( -68.024175960784234)