Commit JT 051118 before CEA (437e8547) · Commits · 郑智淋 / lammps

examples/SPIN/read_restart/in.spin.read_data

+2 −68

Changes for examples/SPIN/read_restart/in.spin.read_data: 2 added lines, 68 removed lines.
Original line number	Diff line number	Diff line
		<<<<<<< HEAD
		<<<<<<< HEAD
		# start a spin-lattice simulation from a data file
		clear
		units metal
		dimension 3
		@@ -10,57 +7,13 @@ atom_style spin

		# necessary for the serial algorithm (sametag)
		atom_modify map array

		read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
		=======
		=======
		# start a spin-lattice simulation from a data file
		>>>>>>> Commit modifs before release 1 (03/26/18)
		clear
		units metal
		dimension 3
		boundary p p p

		atom_style spin

		# necessary for the serial algorithm (sametag)
		atom_modify map array

		<<<<<<< HEAD
		>>>>>>> Commit before meeting 032218
		=======
		read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
		>>>>>>> Commit modifs before release 1 (03/26/18)

		mass 1 58.93

		# define magneto-mechanical potentials and forces
		<<<<<<< HEAD
		<<<<<<< HEAD
		pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
		pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * pair/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 21

		fix 3 all nve/spin lattice yes
		timestep 0.0001

		# define outputs and computes
		=======
		pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
		pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
		pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
		=======
		pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
		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 * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
		>>>>>>> Commit modifs before release 1 (03/26/18)
		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
		@@ -71,12 +24,7 @@ fix 2 all langevin/spin 0.0 0.0 21
		fix 3 all nve/spin lattice yes
		timestep 0.0001

		<<<<<<< HEAD
		# define outputs
		>>>>>>> Commit before meeting 032218
		=======
		# define outputs and computes
		>>>>>>> Commit modifs before release 1 (03/26/18)

		compute out_mag all compute/spin
		compute out_pe all pe
		@@ -92,21 +40,7 @@ thermo 10
		thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
		thermo_modify format float %20.15g

		<<<<<<< HEAD
		<<<<<<< HEAD
		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 100
		=======
		dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz

		run 10000
		>>>>>>> Commit before meeting 032218
		=======
		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 100
		>>>>>>> Commit modifs before release 1 (03/26/18)

examples/SPIN/read_restart/in.spin.restart

+3 −3

Changes for examples/SPIN/read_restart/in.spin.restart: 3 added lines, 3 removed lines.
Original line number	Diff line number	Diff line
		@@ -13,7 +13,7 @@ lattice fcc 3.54
		region box block 0.0 5.0 0.0 5.0 0.0 5.0
		create_box 1 box

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

		create_atoms 1 box

		@@ -27,9 +27,9 @@ velocity all create 200 4928459 rot yes dist gaussian

		# define magneto-mechanical potentials and forces

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

examples/SPIN/read_restart/in.spin.write_restart

+2 −2

Changes for examples/SPIN/read_restart/in.spin.write_restart: 2 added lines, 2 removed lines.
Original line number	Diff line number	Diff line
		@@ -22,9 +22,9 @@ mass 1 58.93
		set group all spin/random 31 1.72
		velocity all create 100 4928459 rot yes dist gaussian

		pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
		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 * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
		pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885

		neighbor 0.1 bin
		neigh_modify every 10 check yes delay 20

src/SPIN/compute_spin.cpp

+1 −4

Changes for src/SPIN/compute_spin.cpp: 1 added line, 4 removed lines.
Original line number	Diff line number	Diff line
		@@ -74,7 +74,7 @@ void ComputeSpin::init()

		void ComputeSpin::compute_vector()
		{
		int i, index;
		int i;
		int countsp, countsptot;
		double mag[4], magtot[4];
		double magenergy, magenergytot;
		@@ -92,10 +92,7 @@ void ComputeSpin::compute_vector()
		tempdenom = tempdenomtot = 0.0;
		spintemperature = 0.0;

		double **x = atom->x;
		int *mask = atom->mask;
		int *type = atom->type;
		imageint *image = atom->image;
		double **sp = atom->sp;
		double **fm = atom->fm;
		double tx,ty,tz;

src/SPIN/fix_langevin_spin.cpp

+0 −1

Changes for src/SPIN/fix_langevin_spin.cpp: 0 added lines, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -117,7 +117,6 @@ void FixLangevinSpin::init()
		{
		// fix_langevin_spin has to be the last defined fix

		int after = 0;
		int flag_force = 0;
		int flag_lang = 0;
		for (int i = 0; i < modify->nfix; i++) {

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