51e3f9dcda
- modified all spin pairs (match nve) - correct doc min_modify - correct code max norm (square values) - added draft nvt validation
49 lines
1.2 KiB
Plaintext
49 lines
1.2 KiB
Plaintext
#LAMMPS in.run
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units metal
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atom_style spin
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atom_modify map array
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boundary f f f
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# read_data singlespin.data
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lattice sc 3.0
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region box block 0.0 1.0 0.0 1.0 0.0 1.0
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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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set type 1 spin 2.0 1.0 0.0 0.0
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pair_style spin/exchange 4.0
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pair_coeff * * exchange 1.0 0.0 0.0 1.0
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group bead type 1
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variable H equal 10.0
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variable Kan equal 0.0
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variable Temperature equal 0.0
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variable Nsteps equal 500000
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fix 1 all nve/spin lattice no
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# fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0
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fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0
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fix_modify 2 energy yes
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fix 3 all langevin/spin ${Temperature} 0.01 12345
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compute out_mag all spin
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compute out_pe all pe
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variable magx equal c_out_mag[1]
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variable magy equal c_out_mag[2]
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variable magz equal c_out_mag[3]
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variable magnorm equal c_out_mag[4]
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variable emag equal c_out_mag[5]
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thermo_style custom step time v_magx v_magy v_magz v_emag pe etotal
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thermo 100
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timestep 0.0001
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run ${Nsteps}
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