Commit1 JT 052918 modifs files (6457e5ee) · Commits · 郑智淋 / lammps

examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc

+0 −1

Original line number	Diff line number	Diff line
		@@ -61,4 +61,3 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz
		dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

		run 1000

+2 −1

Original line number	Diff line number	Diff line
		@@ -19,7 +19,8 @@ create_atoms 1 box

		mass 1 58.93

		set group all spin/random 31 1.72
		#set group all spin/random 31 1.72
		set group all spin 1.72 0.0 0.0 1.0
		velocity all create 100 4928459 rot yes dist gaussian

		#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0

+1 −1

Original line number	Diff line number	Diff line
		@@ -53,4 +53,4 @@ thermo 50
		compute outsp all property/atom spx spy spz sp fmx fmy fmz
		dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

		run 100000
		run 50000

+1 −3

Original line number	Diff line number	Diff line
		@@ -889,12 +889,10 @@ void AtomVecSpin::pack_data(double **buf)

		int AtomVecSpin::pack_data_hybrid(int i, double *buf)
		{

		buf[0] = sp[i][0];
		buf[1] = sp[i][1];
		buf[2] = sp[i][2];
		buf[3] = sp[i][3];

		return 4;
		}

		@@ -910,7 +908,7 @@ void AtomVecSpin::write_data(FILE fp, int n, double *buf)
		"%-1.16e %d %d %d\n",
		(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],buf[i][9],
		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);
		}

+4 −4

Original line number	Diff line number	Diff line
		@@ -69,9 +69,9 @@ enum{NONE};

		FixNVESpin::FixNVESpin(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg),
		pair(NULL), spin_pairs(NULL),
		rsec(NULL), stack_head(NULL), stack_foot(NULL),
		backward_stacks(NULL), forward_stacks(NULL),
		pair(NULL), spin_pairs(NULL)
		backward_stacks(NULL), forward_stacks(NULL)
		{
		if (lmp->citeme) lmp->citeme->add(cite_fix_nve_spin);

		@@ -248,8 +248,8 @@ void FixNVESpin::init()
		nlocal_max = atom->nlocal;
		stack_head = memory->grow(stack_head,nsectors,"NVE/spin:stack_head");
		stack_foot = memory->grow(stack_foot,nsectors,"NVE/spin:stack_foot");
		forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks");
		backward_stacks = memory->grow(backward_stacks,nlocal_max,"NVE/spin:backward_stacks");
		forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks");
		if (nlocal_max == 0)
		error->all(FLERR,"Incorrect value of nlocal_max");

		@@ -385,8 +385,8 @@ void FixNVESpin::pre_neighbor()

		if (nlocal_max < nlocal) { // grow linked lists if necessary
		nlocal_max = nlocal;
		forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks");
		backward_stacks = memory->grow(backward_stacks,nlocal_max,"NVE/spin:backward_stacks");
		forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks");
		}

		for (int j = 0; j < nsectors; j++) {