Commit JT 042919 (0bb2e004) · Commits · 郑智淋 / lammps

src/SPIN/fix_neb_spin.cpp

+12 −6

Original line number	Diff line number	Diff line
		@@ -708,27 +708,33 @@ void FixNEBSpin::inter_replica_comm()
		// direct comm of x -> xprev and x -> xnext

		if (cmode == SINGLE_PROC_DIRECT) {
		if (ireplica > 0)
		if (ireplica > 0) {
		MPI_Irecv(xprev[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld,&request);
		MPI_Irecv(spprev[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld,&request);
		if (ireplica < nreplica-1)
		}
		if (ireplica < nreplica-1) {
		MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld);
		MPI_Send(sp[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld);
		}
		if (ireplica > 0) MPI_Wait(&request,MPI_STATUS_IGNORE);
		if (ireplica < nreplica-1)
		if (ireplica < nreplica-1) {
		MPI_Irecv(xnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
		MPI_Irecv(spnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
		if (ireplica > 0)
		}
		if (ireplica > 0) {
		MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
		MPI_Send(sp[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
		}
		if (ireplica < nreplica-1) MPI_Wait(&request,MPI_STATUS_IGNORE);

		if (ireplica < nreplica-1)
		if (ireplica < nreplica-1) {
		MPI_Irecv(fnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
		MPI_Irecv(fmnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
		if (ireplica > 0)
		}
		if (ireplica > 0) {
		MPI_Send(f[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
		MPI_Send(fm[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
		}
		if (ireplica < nreplica-1) MPI_Wait(&request,MPI_STATUS_IGNORE);

		return;

+2 −0

Original line number	Diff line number	Diff line
		@@ -618,10 +618,12 @@ int NEBSpin::initial_rotation(double spi, double sploc, double fraction)
		kx = 0.0;
		ky = spiz;
		kz = -spiy;
		knormsq = kyky + kzkz;
		} else if (spixspix + spizspiz != 0.0) { // spin not along [010]
		kx = -spiz;
		ky = 0.0;
		kz = spix;
		knormsq = kxkx + kzkz;
		} else error->all(FLERR,"Incorrect initial rotation operation");
		rot_flag = 1;
		}