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Course: PHYS 466, Fall 2008School: University of Illinois,...
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3d # metal shear simulation unitsmetal boundaryp p p read_data FCC_163_20.in #atom_styleatomic #latticefcc 3.5242 #lattice fcc 3.5242 orient x 1 0 1 orient y 0 1 0 orient z -1 0 1 & # origin 0.9 0.9 0.9 #regionbox block 0 1 0 1 0 1 #create_box1 box #latticefcc 3.5242 orient x 1 0 1 orient y 0 1 0 orient z -1 0 1 & #origin 0 0.5 0 #create_atoms1 pair_styleeam...
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3d # metal shear simulation
unitsmetal
boundaryp p p
read_data FCC_163_20.in
#atom_styleatomic
#latticefcc 3.5242
#lattice fcc 3.5242 orient x 1 0 1 orient y 0 1 0 orient z -1 0 1 &
# origin 0.9 0.9 0.9
#regionbox block 0 1 0 1 0 1
#create_box1 box
#latticefcc 3.5242 orient x 1 0 1 orient y 0 1 0 orient z -1 0 1 &
#origin 0 0.5 0
#create_atoms1
pair_styleeam
pair_coeff* * niu3.eam
#neighbor0.3 bin
#neigh_modifydelay 5
#regionlower block INF INF INF 0.9 INF INF
#regionupper block INF INF 6.1 INF INF INF
#grouplower region lower
#groupupper region upper
#groupboundary union lower upper
#groupmobile subtract all boundary
#setupper atom 2
group corner id 1737 1738 1744 1752 1753 1761 1762 1778 1779 1780 1781 1789 1790 1811 1812 1819 1820 1821 1822 1829 1830
# void
#regionvoid cylinder z 8 5 2.5 INF INF
#delete_atomsregion temp void
# controllers
computenew3d all temp
#computenew2d mobile temp/partial 0 1 1
#compute new4d mobile stress/atom
# equilibrate
velocityall create 0.0 10291 temp new3d
fix1 all nvt 300.0 300.0 0.1
fix 2 corner setforce 0.0 0.0 0.0
#fix2 boundary setforce 0.0 0.0 0.0
#fix3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
#fix_modify3 temp new3d
thermo10
#thermo_modifytemp new3d
dump 1 all xyz 1000 pos.xyz
timestep0.01
minimize 1.0e-10 10000 10000
min_style cg
...
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