adjust input files for changed paths (4a88f53d) · Commits · 郑智淋 / lammps

examples/SPIN/read_restart/in.spin.read_data

+4 −5

Original line number	Diff line number	Diff line
		clear
		units metal
		dimension 3
		boundary p p p
		@@ -7,12 +6,12 @@ atom_style spin

		# necessary for the serial algorithm (sametag)
		atom_modify map array
		read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
		read_data Norm_randXY_8x8x32.data

		mass 1 58.93

		pair_style hybrid/overlay eam/alloy spin/exchange 4.0
		pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885

		neighbor 1.0 bin

examples/SPIN/read_restart/in.spin.restart

+9 −20

Original line number	Diff line number	Diff line
		# start a spin-lattice simulation from a data file
		clear
		units metal
		atom_style spin

		@@ -9,33 +8,24 @@ boundary p p p
		# necessary for the serial algorithm (sametag)
		atom_modify map array

		lattice fcc 3.54
		region box block 0.0 5.0 0.0 5.0 0.0 5.0
		create_box 1 box
		read_restart restart_fcc_cobalt.equil

		read_dump ../examples/SPIN/read_restart/Norm_randXY_8x8x32.dump 0 x y z box yes

		create_atoms 1 box

		# setting mass, mag. moments, and interactions

		mass 1 58.93

		set group all spin 1.72 0.0 0.0 1.0
		set group single_spin spin/random 11 1.72
		velocity all create 200 4928459 rot yes dist gaussian

		# define magneto-mechanical potentials and forces

		pair_style hybrid/overlay eam/alloy spin/exchange 4.0
		pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885

		neighbor 1.0 bin
		neigh_modify every 1 check no delay 0

		fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
		fix 2 all langevin/spin 0.0 0.0 0.0 21
		fix 2 all langevin/spin 0.0 0.0 21

		fix 3 all nve/spin lattice yes
		timestep 0.0001
		@@ -47,10 +37,10 @@ compute out_pe all pe
		compute out_ke all ke
		compute out_temp all temp

		variable magz equal c_out_mag[4]
		variable magnorm equal c_out_mag[5]
		variable emag equal c_out_mag[6]
		variable tmag equal c_out_mag[7]
		variable magz equal c_out_mag[3]
		variable magnorm equal c_out_mag[4]
		variable emag equal c_out_mag[5]
		variable tmag equal c_out_mag[6]

		thermo 10
		thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
		@@ -59,5 +49,4 @@ thermo_modify format float %20.15g
		compute outsp all property/atom spx spy spz sp fmx fmy fmz
		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]

		run 1000

		run 100

examples/SPIN/read_restart/in.spin.write_restart

+3 −4

Original line number	Diff line number	Diff line
		# fcc cobalt in a 3d periodic box

		clear
		units metal
		atom_style spin

		@@ -23,7 +22,7 @@ set group all spin/random 31 1.72
		velocity all create 100 4928459 rot yes dist gaussian

		pair_style hybrid/overlay eam/alloy spin/exchange 4.0
		pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885

		neighbor 0.1 bin
		@@ -48,11 +47,11 @@ variable emag equal c_out_mag[5]
		variable tmag equal c_out_mag[6]

		thermo_style custom step time v_magnorm v_emag temp etotal
		thermo 10
		thermo 100

		compute outsp all property/atom spx spy spz sp fmx fmy fmz
		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]

		run 10000
		run 5000
		write_restart restart_fcc_cobalt.equil

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