(deafd3f7) · Commits · 郑智淋 / lammps

src/comm.h

+5 −4

Original line number	Diff line number	Diff line
		@@ -86,11 +86,11 @@ class Comm : protected Pointers {
		int sendmax; // # of doubles in largest send message
		int *proc_send; // procs to send to
		int *length_send; // # of doubles to send to each proc
		int *datum_send; // # of datums to send to each proc
		int *index_send; // list of datums to send to each proc
		int *num_send; // # of datums to send to each proc
		int *index_send; // list of which datums to send to each proc
		int *offset_send; // where each datum starts in send buffer
		int *proc_from; // procs to recv from
		int *length_from; // # of doubles to recv from each proc
		int *proc_recv; // procs to recv from
		int *length_recv; // # of doubles to recv from each proc
		MPI_Request *request; // MPI requests for posted recvs
		MPI_Status *status; // MPI statuses for WaitAll
		};
		@@ -111,6 +111,7 @@ class Comm : protected Pointers {
		struct Plan irregular_create(int, int , int , int );
		void irregular_perform(Plan , double , int , double );
		void irregular_destroy(Plan *);
		int irregular_lookup(double *);
		};

		}

+2 −4

Original line number	Diff line number	Diff line
		@@ -116,14 +116,12 @@ void Domain::set_initial_box()
		if (yz != 0.0 && (!yperiodic \|\| !zperiodic))
		error->all("Triclinic box must be periodic in skewed dimensions");

		/*
		if (fabs(xy/(boxhi[1]-boxlo[1])) > 0.5)
		error->all("Triclinic box skew is too large");
		if (fabs(xz/(boxhi[2]-boxlo[2])) > 0.5)
		error->all("Triclinic box skew is too large");
		if (fabs(yz/(boxhi[2]-boxlo[2])) > 0.5)
		error->all("Triclinic box skew is too large");
		*/
		}

		// adjust box lo/hi for shrink-wrapped dims
		@@ -225,7 +223,7 @@ void Domain::set_local_box()
		int *myloc = comm->myloc;
		int *procgrid = comm->procgrid;

		if (domain->triclinic == 0) {
		if (triclinic == 0) {
		sublo[0] = boxlo[0] + myloc[0] * xprd / procgrid[0];
		if (myloc[0] < procgrid[0]-1)
		subhi[0] = boxlo[0] + (myloc[0]+1) * xprd / procgrid[0];
		@@ -748,7 +746,7 @@ void Domain::print_box(char *str)
		{
		if (comm->me == 0) {
		if (screen) {
		if (domain->triclinic == 0)
		if (triclinic == 0)
		fprintf(screen,"%sorthogonal box = (%g %g %g) to (%g %g %g)\n",
		str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2]);
		else {