Merge pull request #228 from akohlmey/correct-prd-for-bigbig (0891ed83) · Commits · 郑智淋 / lammps

src/REPLICA/prd.cpp

+9 −9

Original line number	Diff line number	Diff line
		@@ -795,7 +795,7 @@ void PRD::replicate(int ireplica)

		if (cmode == SINGLE_PROC_DIRECT) {
		MPI_Bcast(atom->x[0],3*atom->nlocal,MPI_DOUBLE,ireplica,comm_replica);
		MPI_Bcast(atom->image,atom->nlocal,MPI_INT,ireplica,comm_replica);
		MPI_Bcast(atom->image,atom->nlocal,MPI_LMP_IMAGEINT,ireplica,comm_replica);
		return;
		}

		@@ -815,9 +815,9 @@ void PRD::replicate(int ireplica)
		memcpy(imageall,image,nlocal*sizeof(imageint));
		}

		MPI_Bcast(tagall,natoms,MPI_INT,ireplica,comm_replica);
		MPI_Bcast(tagall,natoms,MPI_LMP_TAGINT,ireplica,comm_replica);
		MPI_Bcast(xall[0],3*natoms,MPI_DOUBLE,ireplica,comm_replica);
		MPI_Bcast(imageall,natoms,MPI_INT,ireplica,comm_replica);
		MPI_Bcast(imageall,natoms,MPI_LMP_IMAGEINT,ireplica,comm_replica);

		for (i = 0; i < nlocal; i++) {
		m = atom->map(tagall[i]);
		@@ -844,8 +844,8 @@ void PRD::replicate(int ireplica)
		displacements[i+1] = displacements[i] + counts[i];
		MPI_Gatherv(atom->tag,atom->nlocal,MPI_LMP_TAGINT,
		tagall,counts,displacements,MPI_LMP_TAGINT,0,world);
		MPI_Gatherv(atom->image,atom->nlocal,MPI_LMP_TAGINT,
		imageall,counts,displacements,MPI_LMP_TAGINT,0,world);
		MPI_Gatherv(atom->image,atom->nlocal,MPI_LMP_IMAGEINT,
		imageall,counts,displacements,MPI_LMP_IMAGEINT,0,world);
		for (i = 0; i < nprocs; i++) counts[i] *= 3;
		for (i = 0; i < nprocs-1; i++)
		displacements[i+1] = displacements[i] + counts[i];
		@@ -854,13 +854,13 @@ void PRD::replicate(int ireplica)
		}

		if (me == 0) {
		MPI_Bcast(tagall,natoms,MPI_INT,ireplica,comm_replica);
		MPI_Bcast(imageall,natoms,MPI_INT,ireplica,comm_replica);
		MPI_Bcast(tagall,natoms,MPI_LMP_TAGINT,ireplica,comm_replica);
		MPI_Bcast(imageall,natoms,MPI_LMP_IMAGEINT,ireplica,comm_replica);
		MPI_Bcast(xall[0],3*natoms,MPI_DOUBLE,ireplica,comm_replica);
		}

		MPI_Bcast(tagall,natoms,MPI_INT,0,world);
		MPI_Bcast(imageall,natoms,MPI_INT,0,world);
		MPI_Bcast(tagall,natoms,MPI_LMP_TAGINT,0,world);
		MPI_Bcast(imageall,natoms,MPI_LMP_IMAGEINT,0,world);
		MPI_Bcast(xall[0],3*natoms,MPI_DOUBLE,0,world);

		double **x = atom->x;

src/lmptype.h

+3 −0

Original line number	Diff line number	Diff line
		@@ -89,6 +89,7 @@ typedef int64_t bigint;
		#define MAXBIGINT INT64_MAX

		#define MPI_LMP_TAGINT MPI_INT
		#define MPI_LMP_IMAGEINT MPI_INT
		#define MPI_LMP_BIGINT MPI_LL

		#define TAGINT_FORMAT "%d"
		@@ -120,6 +121,7 @@ typedef int64_t bigint;
		#define MAXBIGINT INT64_MAX

		#define MPI_LMP_TAGINT MPI_LL
		#define MPI_LMP_IMAGEINT MPI_LL
		#define MPI_LMP_BIGINT MPI_LL

		#define TAGINT_FORMAT "%" PRId64
		@@ -150,6 +152,7 @@ typedef int bigint;
		#define MAXBIGINT INT_MAX

		#define MPI_LMP_TAGINT MPI_INT
		#define MPI_LMP_IMAGEINT MPI_INT
		#define MPI_LMP_BIGINT MPI_INT

		#define TAGINT_FORMAT "%d"

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