(cfe0d02a) · Commits · 郑智淋 / lammps

src/MOLECULE/dump_bond.cpp

+7 −5

Original line number	Diff line number	Diff line
		@@ -59,12 +59,14 @@ void DumpBond::init()

		void DumpBond::write_header(int ndump)
		{
		if (me == 0) {
		fprintf(fp,"ITEM: TIMESTEP\n");
		fprintf(fp,"%d\n",update->ntimestep);
		fprintf(fp,"ITEM: NUMBER OF BONDS\n");
		fprintf(fp,"%d\n",ndump);
		fprintf(fp,"ITEM: BONDS\n");
		}
		}

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

+5 −1

Original line number	Diff line number	Diff line
		@@ -151,7 +151,7 @@ void DumpXTC::openfile()

		void DumpXTC::write_header(int n)
		{
		// realloc coords if necessary
		// all procs realloc types & coords if necessary

		if (n != natoms) {
		memory->sfree(coords);
		@@ -161,6 +161,10 @@ void DumpXTC::write_header(int n)
		coords = (float ) memory->smalloc(3natoms*sizeof(float),"dump:coords");
		}

		// only proc 0 writes header

		if (me != 0) return;

		int tmp = XTC_MAGIC;
		xdr_int(&xd,&tmp);
		xdr_int(&xd,&n);

+2 −2

Original line number	Diff line number	Diff line
		@@ -602,7 +602,7 @@ void Atom::tag_extend()

		/* ----------------------------------------------------------------------
		check if atom tags are consecutive from 1 to Natoms
		return 0 if any tag <= 0 or maxtag > Natoms
		return 0 if any tag <= 0 or maxtag != Natoms
		return 1 if OK (doesn't actually check if all tag values are used)
		------------------------------------------------------------------------- */

		@@ -620,7 +620,7 @@ int Atom::tag_consecutive()
		}
		MPI_Allreduce(check,check_all,2,MPI_INT,MPI_MAX,world);

		if (check_all[0] \|\| check_all[1] > natoms) return 0;
		if (check_all[0] \|\| check_all[1] != static_cast<int> (natoms)) return 0;
		return 1;
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -153,7 +153,7 @@ void Dump::write()
		// write timestep header

		if (multiproc) write_header(nme);
		else if (me == 0) write_header(ntotal);
		else write_header(ntotal);

		// grow communication buffer if necessary

+1 −1

Original line number	Diff line number	Diff line
		@@ -110,7 +110,7 @@ int DumpAtom::modify_param(int narg, char **arg)

		void DumpAtom::write_header(int ndump)
		{
		(this->*header_choice)(ndump);
		if (me == 0) (this->*header_choice)(ndump);
		}

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