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 -1.415125148790555 to 222.487129085041516 length is 223.902254233832082
z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341
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 78.184099897134644 z 34.338647969322409
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 90.000000000000000
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 4028 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 -1.415125148790555 to 1.448657315014951 length is 2.863782463805506
z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341
Group 2 has 5 elements 5 nodes and 9433 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 217.664233332330667 to 222.487129085041516 length is 4.822895752710849
z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341
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 -1.415125148790555 to 222.487129085041516 length is 223.902254233832082
z from -28.819510787817030 to -21.804705017163080 length is 7.014805770653950
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 -1.415125148790555 to 222.487129085041516 length is 223.902254233832082
z from 204.773521374959444 to 212.059435143840318 length is 7.285913768880874
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 -2.866688339271248 0.000000000000000 and -3.360268010330507
ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000
total force (eV/Angstrom) is -0.093771289557743 -0.155574877369212 0.085826897134733
average/maximum/minimum number of neighbor atoms per intpo is 83.538690909090903 95 and 30
average/maximum/minimum host electron density per intpo is 0.984918213589631 1.049967120468321 and 0.411082490307164
in the atomistic domain
average/maximum/minimum energy (eV) per atom is -2.903151660317501 0.000000000000000 and -3.387141967189534
ave velocity (Angstrom/ps) is 0.000000000000000 0.000000000000000 0.000000000000000
total force (eV/Angstrom) is 21.015381916343063 87.742380750011307 -42.893866866360518
average/maximum/minimum number of neighbor atoms per atom is 82.808219634312863 102 and 30
average/maximum/minimum host electron density per atom is 0.978901256571267 1.115186132026690 and 0.409657011729743
in total
total force (eV/Angstrom) is 20.921610626785320 87.586805872642088 -42.808039969225788
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 26.863109370443599
maximum force (eV/Angstrom) is 4.399900357865835
average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14
average/maximum/minimum number of atomps per cell is 26.650082236842106 78 and 16
box boundaries/lengths are (Angstrom)
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from -1.415125148790555 to 222.487129085041516 length is 223.902254233832082
z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341
center of mass (Angstrom) is at 64.069466084672200 110.971037312127521 91.683520704141074
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 -2.866933293461321 0.000000000000000 and -3.360147540116704
ave velocity (Angstrom/ps) is 0.000234955296861 -0.002733658493548 -0.007397871736566
total force (eV/Angstrom) is 0.008791897836188 -0.008480391966641 -0.056816771520331
average/maximum/minimum number of neighbor atoms per intpo is 83.514472727272732 93 and 30
average/maximum/minimum host electron density per intpo is 0.984546586823436 1.030481849915651 and 0.411122492086993
in the atomistic domain
average/maximum/minimum energy (eV) per atom is -2.903426235746820 0.000000000000000 and -3.367825687319085
ave velocity (Angstrom/ps) is -0.001688646704420 -0.004245784727336 -0.011459051270498
total force (eV/Angstrom) is -3.721730153703529 -3.098897670998951 -24.886392305971800
average/maximum/minimum number of neighbor atoms per atom is 82.789818710658665 93 and 30
average/maximum/minimum host electron density per atom is 0.978897071304740 1.025387091645322 and 0.409657011729744
in total
total force (eV/Angstrom) is -3.712938255867340 -3.107378062965592 -24.943209077492131
ave velocity (Angstrom/ps) is -0.001679296141757 -0.004238434334119 -0.011439310017529
ave kinetic energy (eV) is 0.000044308804256
global force vector length (eV/Angstrom) is 3.556849416671032
maximum force (eV/Angstrom) is 0.390625054124436
average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14
average/maximum/minimum number of atomps per cell is 26.626480263157895 77 and 16
box boundaries/lengths are (Angstrom)
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from -1.415125148790555 to 222.488203295728965 length is 223.902254233832082
z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341
center of mass (Angstrom) is at 64.069466084672328 110.971037312127081 91.683520704140975
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
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 -2.866971219151091 0.000000000000000 and -3.360213928578547
ave velocity (Angstrom/ps) is -0.003545823113768 -0.002492847263808 -0.019335463834445
total force (eV/Angstrom) is -0.048377077467702 -0.022981480349420 -0.126583005046727
average/maximum/minimum number of neighbor atoms per intpo is 83.514472727272732 93 and 30
average/maximum/minimum host electron density per intpo is 0.984508832738976 1.018248411312949 and 0.411213708047603
in the atomistic domain
average/maximum/minimum energy (eV) per atom is -2.903429516085567 0.000000000000000 and -3.366538617347957
ave velocity (Angstrom/ps) is 0.001557204051752 -0.002693666756163 -0.022521107390735
total force (eV/Angstrom) is 5.544497873894248 2.444593900900175 -20.772378531795194
average/maximum/minimum number of neighbor atoms per atom is 82.789818710658665 93 and 30
average/maximum/minimum host electron density per atom is 0.978949162371149 1.017164627783994 and 0.409657011729744
in total
total force (eV/Angstrom) is 5.496120796426545 2.421612420550755 -20.898961536841920
ave velocity (Angstrom/ps) is 0.001532398413553 -0.002692690579571 -0.022505622087811
ave kinetic energy (eV) is 0.000032051823806
global force vector length (eV/Angstrom) is 2.844106380178726
maximum force (eV/Angstrom) is 0.249083844723652
average/maximum/minimum number of neighbor cells per cell is 25.064473684210526 27 and 14
average/maximum/minimum number of atomps per cell is 26.626480263157895 77 and 16
box boundaries/lengths are (Angstrom)
x from -0.413351394094665 to 128.552283563439630 length is 128.965634957534292
y from -1.415125148790555 to 222.488203295728965 length is 223.902254233832082
z from -28.819510787817030 to 212.059435143840318 length is 240.878945931657341
center of mass (Angstrom) is at 64.069461184539222 110.971032570221411 91.683482294766591
Elapsed time (in h)
Total time (%) 0.697695731288857
Interaction time (%) 0.805236622256537( 115.413723510823189)
Neighbor time (%) 0.005756732660035( 0.825106475770011)
Communication time (%) 0.093132680762145( 13.348609800163286)
Input/Output time (%) 0.197926914518078( 28.368657803373221)
Other time (%) -0.404357218907939( -57.956097590129708)