create_atoms subset: make 'fully parallel', fix bugs and typos (df41ce65) · Commits · 郑智淋 / lammps

src/create_atoms.cpp

+43 −47

Original line number	Diff line number	Diff line
		@@ -839,25 +839,24 @@ void CreateAtoms::add_lattice()
		void CreateAtoms::get_subset()
		{
		enum{ATOMS,HOLES};
		int i,j,temp,irand,mysubset,npicks,pickmode;
		int i,j,temp,irand,npicks,mynpicks,pickmode;
		double myrand;
		if (nprocs > 1) {
		int allnlatts[nprocs];
		int allsubsets[nprocs];
		int localpicks[nprocs];
		double proc_sects[nprocs];

		MPI_Allgather(&nlatt, 1, MPI_INT, &allnlatts, 1, MPI_INT, world);

		if (me == 0) {
		int ntotal = 0;
		for (i = 0; i < nprocs; i++)
		ntotal += allnlatts[i];

		if (nsubset > ntotal)
		error->one(FLERR,"Attempting to insert more particles than available lattice points");
		error->all(FLERR,"Attempting to insert more particles than available lattice points");

		// define regions of unity based on a proc's fraction of total lattice points
		proc_sects[0] = allnlatts[0]/ntotal;
		proc_sects[0] = (double) allnlatts[0] / (double) ntotal;
		for (i = 1; i < nprocs; i++)
		proc_sects[i] = proc_sects[i-1] + (double) allnlatts[i] / (double) ntotal;

		@@ -869,35 +868,32 @@ void CreateAtoms::get_subset()
		npicks = nsubset;
		}

		mynpicks = npicks/nprocs;
		if (me == 0) mynpicks = npicks - (nprocs-1)*(mynpicks);

		for (i = 0; i < nprocs; i++)
		allsubsets[i] = 0;
		localpicks[i] = 0;

		for (i = 0; i < npicks; i++) {
		for (i = 0; i < mynpicks; i++) {
		myrand = ranlatt->uniform();
		for (j = 0; j < nprocs; j++)
		if (myrand < proc_sects[j]) {
		allsubsets[j]++;
		localpicks[j]++;
		break;
		}
		}

		MPI_Allreduce(&localpicks[0],&allsubsets[0],nprocs,MPI_INT,MPI_SUM,world);

		if (pickmode == HOLES)
		for (i = 0; i < nprocs; i++)
		allsubsets[i] = allnlatts[i] - allsubsets[i];
		}

		MPI_Scatter(&allsubsets, 1, MPI_INT, &mysubset, 1, MPI_INT, 0, world);
		} else {
		if (nsubset > nlatt)
		error->one(FLERR,"Attempting to insert more particles than available lattice points");
		mysubset = nsubset;
		}

		// each processor chooses its random lattice points
		memory->create(flag,nlatt,"create_atoms:flag");

		for (i = 0; i < nlatt; i++)
		if (i < mysubset)
		if (i < allsubsets[me])
		flag[i] = 1;
		else
		flag[i] = 0;

src/create_atoms.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -162,7 +162,7 @@ E: Attempting to insert more particles than available lattice points

		Self-explanatory.

		W: Specifying an 'randnpos' value of '0' is equivalent to no 'randnpos' keyword
		W: Specifying an 'subset' value of '0' is equivalent to no 'subset' keyword

		Self-explanatory.

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