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Integrated Computational Materials Engineering (ICME)
Code: WARP ni100
in.ni100
# Minimize potential energy to compute energy of [100] # surface of nickel units real potential eam 1 input/nialhjea timestep 0.001 lattice fcc 3.52 neighbor 0.3 1 periodicity 1 1 0 # memory extra memory 3.0 4.0 5.0 3.0 # outputs thermo 100 # box create box -2 2 -2 2 -2 2 # read in atoms from file read atoms input/snap.ni100 # run relax 1
snap.ni100
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
256
ITEM: BOX BOUNDS
-2.00000, 2.00000
-2.00000, 2.00000
-2.00000, 2.00000
ITEM: ATOMS
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