sync with GH (aab7de95) · Commits · 郑智淋 / lammps

doc/src/fixes.txt

+1 −0

Original line number	Diff line number	Diff line
		@@ -48,6 +48,7 @@ Fixes :h1
		fix_gld
		fix_gle
		fix_gravity
		fix_halt
		fix_heat
		fix_imd
		fix_indent

doc/src/lammps.book

+1 −0

Original line number	Diff line number	Diff line
		@@ -170,6 +170,7 @@ fix_gcmc.html
		fix_gld.html
		fix_gle.html
		fix_gravity.html
		fix_halt.html
		fix_heat.html
		fix_imd.html
		fix_indent.html

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/USER-NC-DUMP/README

+0 −1

Original line number	Diff line number	Diff line
		@@ -37,4 +37,3 @@ Institute for Applied Materials (IAM)
		Karlsruhe Institute of Technology (KIT)
		Kaiserstrasse 12, 76131 Karlsruhe
		e-mail: lars.pastewka@kit.edu

src/compute_bond_local.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -148,7 +148,7 @@ int ComputeBondLocal::compute_bonds(int flag)
		double vvib,vrotsq;
		double inertia,omegasq;
		double mvv2e;
		double engpot,engtrans,engvib,engrot,engtot,fbond;
		double engpot,engtrans,engvib,engrot,fbond;
		double *ptr;

		double **x = atom->x;

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