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# Test of YYM potential for A508 alloy system

units metal
boundary p p p

lattice sc 1.0
atom_style atomic

read_data yymScrew.lat
region upper block 100. INF INF INF INF INF
region lower block INF 20. INF INF INF INF
group up region upper
group low region lower
group act subtract all up low
group bnd union up low

pair_style eam/fs
pair_coeff * * yym.eam Si P Mn Fe Ni Cu

neighbor 0.3 bin

compute 1 all coord/atom 2.48
compute 2 all pe/atom
compute 3 all stress/atom

dump 1 all custom 1000 outyym tag type x y z c_1 c_2 c_3[5]

min_style cg
minimize 1.0e-6 0.001 10000 100000

velocity bnd set 0. 0. 0.
fix 1 act nvt 600.0 600.0 100.0
fix 2 bnd setforce 0. 0. 0.
restart 5000 poly.%.1 poly.%.2
timestep 0.001
run 5000

displace_atoms up move 0. 0. 1. units box
displace_atoms low move 0. 0. -1. units box
run 5000
displace_atoms up move 0. 0. 1. units box
displace_atoms low move 0. 0. -1. units box
run 5000
displace_atoms up move 0. 0. 1. units box
displace_atoms low move 0. 0. -1. units box
run 5000
displace_atoms up move 0. 0. 1. units box
displace_atoms low move 0. 0. -1. units box
run 5000
displace_atoms up move 0. 0. 1. units box
displace_atoms low move 0. 0. -1. units box
run 5000

write_restart restart.equil