37 lines
848 B
Plaintext
37 lines
848 B
Plaintext
# Harmonically mapped average example
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units lj
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dimension 3
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boundary p p p
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atom_style atomic
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atom_modify map array
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# ---------- Create Atoms ----------------------------
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lattice fcc 1.0
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region box block 0 4 0 4 0 4 units lattice
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create_box 1 box
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lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
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create_atoms 1 region box
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# ---------- Define Interatomic Potential ---------------------
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pair_style lj/smooth/linear 3
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pair_coeff * * 1.0 1.0
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mass 1 1.0
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atom_modify sort 0 1
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velocity all create 0.1 45678 dist gaussian
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compute u all pe
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compute p all pressure NULL pair
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compute hma all hma settemp u p 9.579586686264458 cv
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timestep 0.005
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fix settemp all nvt temp 1.0 1.0 0.5
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thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3]
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thermo_modify format float '%22.15e'
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thermo 500
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run 20000
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thermo 20
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run 200000
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