39 lines
799 B
Plaintext
39 lines
799 B
Plaintext
# simple test of fcc Cu with ACE product
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units metal
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify every 2 delay 10 check yes
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variable a equal 3.597
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lattice fcc $a
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region box block 0 4 0 4 0 4
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create_box 1 box
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create_atoms 1 box
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mass 1 26.98
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group Al type 1
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pair_style pace product
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pair_coeff * * Cu-PBE-core-rep.ace Cu
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velocity all create 300 8728 loop geom
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timestep 0.0005
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fix 1 all nve
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compute eatom all pe/atom
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compute energy all reduce sum c_eatom
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variable delenergy equal c_energy-pe
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compute satom all stress/atom NULL
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press
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thermo 10
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thermo_style custom step temp epair etotal press v_delenergy v_delpress
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run 100
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