45 lines
1.1 KiB
Plaintext
45 lines
1.1 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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atom_modify map array
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lattice sc 3.0
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region box block 0 2 0 1 0 1
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create_box 1 box
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create_atoms 1 box
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mass 1 55.845
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set atom 1 spin 2.0 1.0 0.0 0.0
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set atom 2 spin 2.0 0.0 1.0 0.0
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pair_style spin/exchange 3.1
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pair_coeff * * exchange 3.1 11.254 0.0 1.0
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variable Temperature equal 0.0
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variable RUN equal 30000
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fix 1 all nve/spin lattice frozen
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fix 2 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 10
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 1 all custom 10 dump.data type x y z c_outsp[1] c_outsp[2] c_outsp[3] fx fy fz
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timestep 0.0001
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run ${RUN}
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