47 lines
1.1 KiB
Plaintext
47 lines
1.1 KiB
Plaintext
# 3d Lennard-Jones melt - MDI driver script
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variable x index 5
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variable y index 5
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variable z index 5
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block 0 $x 0 $y 0 $z
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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fix 2 all mdi/qm add no every 500 virial yes
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compute 1 all pressure NULL virial
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variable epress equal (f_2[1]+f_2[2]+f_2[3])/3
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thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
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thermo 100
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dump 1 all custom 500 dump.snapshot.driver &
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id type x y z f_2[1] f_2[2] f_2[3]
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dump_modify 1 sort id
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mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
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infile in.snapshot.engine &
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extra "-log log.snapshot.engine.plugin" &
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command """
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run 1500 pre no post no every 500
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"print 'QM eng = $(f_2/atoms)'"
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"print 'QM virial = $(v_epress) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
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"""
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