Commit JT 062518 (06b3209a) · Commits · 郑智淋 / lammps

examples/SPIN/read_restart/in.spin.read_data

+3 −3

Original line number	Diff line number	Diff line
		@@ -6,12 +6,12 @@ atom_style spin

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

		mass 1 58.93

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

		neighbor 1.0 bin
		@@ -40,6 +40,6 @@ thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
		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]
		dump 10 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

+3 −6

Original line number	Diff line number	Diff line
		@@ -8,18 +8,15 @@ boundary p p p
		# necessary for the serial algorithm (sametag)
		atom_modify map array

		read_restart restart_fcc_cobalt.equil

		read_restart restart_hcp_cobalt.equil

		# setting mass, mag. moments, and interactions

		mass 1 58.93

		# define magneto-mechanical potentials and forces

		pair_style hybrid/overlay eam/alloy spin/exchange 4.0
		pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
		pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567

		neighbor 1.0 bin
		neigh_modify every 1 check no delay 0

+7 −9

Original line number	Diff line number	Diff line
		@@ -9,7 +9,7 @@ boundary p p p
		# necessary for the serial algorithm (sametag)
		atom_modify map array

		lattice fcc 3.54
		lattice hcp 2.5071
		region box block 0.0 5.0 0.0 5.0 0.0 5.0
		create_box 1 box
		create_atoms 1 box
		@@ -19,19 +19,17 @@ create_atoms 1 box
		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 spin/exchange 4.0
		pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
		pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
		pair_style spin/exchange 4.0
		pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567

		neighbor 0.1 bin
		neigh_modify every 10 check yes delay 20

		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 2 all langevin/spin 100.0 0.01 21

		fix 3 all nve/spin lattice yes
		fix 3 all nve/spin lattice no
		timestep 0.0001

		# compute and output options
		@@ -52,6 +50,6 @@ 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 5000
		write_restart restart_fcc_cobalt.equil
		run 1000
		write_restart restart_hcp_cobalt.equil

+5 −5

Original line number	Diff line number	Diff line
		@@ -44,11 +44,9 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
		molecular = 0;
		mass_type = 1;
		forceclearflag = 1;
		atom->sp_flag = 1;

		comm_x_only = 0;
		comm_f_only = 0;

		size_forward = 7;
		size_reverse = 6;
		size_border = 10;
		@@ -56,6 +54,8 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
		size_data_atom = 9;
		size_data_vel = 4;
		xcol_data = 4;

		atom->sp_flag = 1;
		}


		@@ -681,7 +681,7 @@ int AtomVecSpin::size_restart()
		int i;

		int nlocal = atom->nlocal;
		int n = 16 * nlocal;
		int n = 15 * nlocal;

		if (atom->nextra_restart)
		for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
		@@ -907,8 +907,8 @@ void AtomVecSpin::write_data(FILE fp, int n, double *buf)
		(tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
		buf[i][2],buf[i][3],buf[i][4],
		buf[i][5],buf[i][6],buf[i][7],buf[i][8],
		(int) ubuf(buf[i][10]).i,(int) ubuf(buf[i][11]).i,
		(int) ubuf(buf[i][12]).i);
		(int) ubuf(buf[i][9]).i,(int) ubuf(buf[i][10]).i,
		(int) ubuf(buf[i][11]).i);
		}

		/* ----------------------------------------------------------------------