113 lines
3.1 KiB
Plaintext
113 lines
3.1 KiB
Plaintext
<<<<<<< HEAD
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<<<<<<< HEAD
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# start a spin-lattice simulation from a data file
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clear
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units metal
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dimension 3
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boundary p p p
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atom_style spin
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
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=======
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=======
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# start a spin-lattice simulation from a data file
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>>>>>>> Commit modifs before release 1 (03/26/18)
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clear
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units metal
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dimension 3
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boundary p p p
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atom_style spin
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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<<<<<<< HEAD
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>>>>>>> Commit before meeting 032218
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=======
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read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
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>>>>>>> Commit modifs before release 1 (03/26/18)
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mass 1 58.93
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# define magneto-mechanical potentials and forces
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<<<<<<< HEAD
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<<<<<<< HEAD
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pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
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pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co
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pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
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neighbor 1.0 bin
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neigh_modify every 1 check no delay 0
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fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.0 21
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fix 3 all nve/spin lattice yes
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timestep 0.0001
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# define outputs and computes
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=======
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pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
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pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
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pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
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pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
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=======
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pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
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pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co
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pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
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>>>>>>> Commit modifs before release 1 (03/26/18)
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neighbor 1.0 bin
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neigh_modify every 1 check no delay 0
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fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.0 21
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fix 3 all nve/spin lattice yes
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timestep 0.0001
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<<<<<<< HEAD
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# define outputs
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>>>>>>> Commit before meeting 032218
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=======
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# define outputs and computes
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>>>>>>> Commit modifs before release 1 (03/26/18)
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compute out_mag all compute/spin
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compute out_pe all pe
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compute out_ke all ke
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compute out_temp all temp
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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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variable tmag equal c_out_mag[6]
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thermo 10
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thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
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thermo_modify format float %20.15g
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<<<<<<< HEAD
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<<<<<<< HEAD
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
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run 100
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=======
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dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz
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run 10000
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>>>>>>> Commit before meeting 032218
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=======
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
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run 100
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>>>>>>> Commit modifs before release 1 (03/26/18)
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