add GridComm API changes to msm/cg/omp (a1ca4ecb) · Commits · 郑智淋 / lammps

src/USER-OMP/msm_cg_omp.cpp

+27 −23

Original line number	Diff line number	Diff line
		@@ -95,17 +95,7 @@ void MSMCGOMP::compute(int eflag, int vflag)

		// invoke allocate_peratom() if needed for first time

		if (vflag_atom && !peratom_allocate_flag) {
		allocate_peratom();
		cg_peratom_all->ghost_notify();
		cg_peratom_all->setup();
		for (int n=0; n<levels; n++) {
		if (!active_flag[n]) continue;
		cg_peratom[n]->ghost_notify();
		cg_peratom[n]->setup();
		}
		peratom_allocate_flag = 1;
		}
		if (vflag_atom && !peratom_allocate_flag) allocate_peratom();

		// extend size of per-atom arrays if necessary

		@@ -175,7 +165,8 @@ void MSMCGOMP::compute(int eflag, int vflag)
		// to fully sum contribution in their 3d grid

		current_level = 0;
		cg_all->reverse_comm(this,REVERSE_RHO);
		gcall->reverse_comm_kspace(this,1,sizeof(double),REVERSE_RHO,
		gcall_buf1,gcall_buf2,MPI_DOUBLE);

		// forward communicate charge density values to fill ghost grid points
		// compute direct sum interaction and then restrict to coarser grid
		@@ -183,24 +174,30 @@ void MSMCGOMP::compute(int eflag, int vflag)
		for (int n=0; n<=levels-2; n++) {
		if (!active_flag[n]) continue;
		current_level = n;
		cg[n]->forward_comm(this,FORWARD_RHO);

		gc[n]->forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO,
		gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
		direct(n);
		restriction(n);
		}


		// compute direct interaction for top grid level for non-periodic
		// and for second from top grid level for periodic

		if (active_flag[levels-1]) {
		if (domain->nonperiodic) {
		current_level = levels-1;
		cg[levels-1]->forward_comm(this,FORWARD_RHO);
		gc[levels-1]->
		forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO,
		gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
		direct_top(levels-1);
		cg[levels-1]->reverse_comm(this,REVERSE_AD);
		gc[levels-1]->
		reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD,
		gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
		if (vflag_atom)
		cg_peratom[levels-1]->reverse_comm(this,REVERSE_AD_PERATOM);
		gc[levels-1]->
		reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
		gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);

		} else {
		// Here using MPI_Allreduce is cheaper than using commgrid
		grid_swap_forward(levels-1,qgrid[levels-1]);
		@@ -208,7 +205,9 @@ void MSMCGOMP::compute(int eflag, int vflag)
		grid_swap_reverse(levels-1,egrid[levels-1]);
		current_level = levels-1;
		if (vflag_atom)
		cg_peratom[levels-1]->reverse_comm(this,REVERSE_AD_PERATOM);
		gc[levels-1]->
		reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
		gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
		}
		}

		@@ -220,24 +219,28 @@ void MSMCGOMP::compute(int eflag, int vflag)
		prolongation(n);

		current_level = n;
		cg[n]->reverse_comm(this,REVERSE_AD);
		gc[n]->reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD,
		gc_buf1[n],gc_buf2[n],MPI_DOUBLE);

		// extra per-atom virial communication

		if (vflag_atom)
		cg_peratom[n]->reverse_comm(this,REVERSE_AD_PERATOM);
		gc[n]->reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
		gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
		}

		// all procs communicate E-field values
		// to fill ghost cells surrounding their 3d bricks

		current_level = 0;
		cg_all->forward_comm(this,FORWARD_AD);
		gcall->forward_comm_kspace(this,1,sizeof(double),FORWARD_AD,
		gcall_buf1,gcall_buf2,MPI_DOUBLE);

		// extra per-atom energy/virial communication

		if (vflag_atom)
		cg_peratom_all->forward_comm(this,FORWARD_AD_PERATOM);
		gcall->forward_comm_kspace(this,6,sizeof(double),FORWARD_AD_PERATOM,
		gcall_buf1,gcall_buf2,MPI_DOUBLE);

		// calculate the force on my particles (interpolation)

		@@ -556,6 +559,7 @@ void MSMCGOMP::fieldforce_peratom()
		}
		}

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

		double MSMCGOMP::memory_usage()
		{

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