(569a6a37) · Commits · 郑智淋 / lammps

src/KSPACE/pppm.cpp

+176 −155

Original line number	Diff line number	Diff line
		@@ -190,6 +190,16 @@ void PPPM::init()
		}

		// setup FFT grid resolution and g_ewald
		// normally one iteration thru while loop is all that is required
		// if grid stencil extends beyond neighbor proc, reduce order and try again

		int iteration = 0;

		while (order > 0) {

		if (iteration && me == 0)
		error->warning("Reducing PPPM order b/c stencil extends beyond neighbor processor");
		iteration++;

		set_grid();

		@@ -301,7 +311,7 @@ void PPPM::init()
		// nlo_ghost,nhi_ghost = # of planes I will recv from 6 directions
		// that overlay domain I own
		// proc in that direction tells me via sendrecv()
		// if no neighbor proc, value comes from self since I have ghosts regardless
		// if no neighbor proc, value is from self since I have ghosts regardless

		int nplanes;
		MPI_Status status;
		@@ -309,37 +319,43 @@ void PPPM::init()
		nplanes = nxlo_in - nxlo_out;
		if (comm->procneigh[0][0] != me)
		MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[0][0],0,
		&nxhi_ghost,1,MPI_INT,comm->procneigh[0][1],0,world,&status);
		&nxhi_ghost,1,MPI_INT,comm->procneigh[0][1],0,
		world,&status);
		else nxhi_ghost = nplanes;

		nplanes = nxhi_out - nxhi_in;
		if (comm->procneigh[0][1] != me)
		MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[0][1],0,
		&nxlo_ghost,1,MPI_INT,comm->procneigh[0][0],0,world,&status);
		&nxlo_ghost,1,MPI_INT,comm->procneigh[0][0],
		0,world,&status);
		else nxlo_ghost = nplanes;

		nplanes = nylo_in - nylo_out;
		if (comm->procneigh[1][0] != me)
		MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[1][0],0,
		&nyhi_ghost,1,MPI_INT,comm->procneigh[1][1],0,world,&status);
		&nyhi_ghost,1,MPI_INT,comm->procneigh[1][1],0,
		world,&status);
		else nyhi_ghost = nplanes;

		nplanes = nyhi_out - nyhi_in;
		if (comm->procneigh[1][1] != me)
		MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[1][1],0,
		&nylo_ghost,1,MPI_INT,comm->procneigh[1][0],0,world,&status);
		&nylo_ghost,1,MPI_INT,comm->procneigh[1][0],0,
		world,&status);
		else nylo_ghost = nplanes;

		nplanes = nzlo_in - nzlo_out;
		if (comm->procneigh[2][0] != me)
		MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[2][0],0,
		&nzhi_ghost,1,MPI_INT,comm->procneigh[2][1],0,world,&status);
		&nzhi_ghost,1,MPI_INT,comm->procneigh[2][1],0,
		world,&status);
		else nzhi_ghost = nplanes;

		nplanes = nzhi_out - nzhi_in;
		if (comm->procneigh[2][1] != me)
		MPI_Sendrecv(&nplanes,1,MPI_INT,comm->procneigh[2][1],0,
		&nzlo_ghost,1,MPI_INT,comm->procneigh[2][0],0,world,&status);
		&nzlo_ghost,1,MPI_INT,comm->procneigh[2][0],0,
		world,&status);
		else nzlo_ghost = nplanes;

		// test that ghost overlap is not bigger than my sub-domain
		@@ -355,8 +371,11 @@ void PPPM::init()
		int flag_all;
		MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);

		if (flag_all)
		error->all("PPPM stencil extends too far, reduce PPPM order");
		if (flag_all == 0) break;
		order--;
		}

		if (order == 0) error->all("PPPM order has been reduced to 0");

		// decomposition of FFT mesh
		// global indices range from 0 to N-1
		@@ -944,11 +963,13 @@ void PPPM::set_grid()
		if (screen) {
		fprintf(screen," G vector = %g\n",g_ewald);
		fprintf(screen," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
		fprintf(screen," stencil order = %d\n",order);
		fprintf(screen," RMS precision = %g\n",MAX(lpr,spr));
		}
		if (logfile) {
		fprintf(logfile," G vector = %g\n",g_ewald);
		fprintf(logfile," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
		fprintf(logfile," stencil order = %d\n",order);
		fprintf(logfile," RMS precision = %g\n",MAX(lpr,spr));
		}
		}

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