rename nall class member to numall to avoid confusion with the common... (f73fd062) · Commits · 郑智淋 / lammps

src/REPLICA/neb.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -182,9 +182,9 @@ void NEB::run()
		if (ineb == modify->nfix) error->all(FLERR,"NEB requires use of fix neb");

		fneb = (FixNEB *) modify->fix[ineb];
		if (Verbose) nall =7;
		else nall = 4;
		memory->create(all,nreplica,nall,"neb:all");
		if (Verbose) numall =7;
		else numall = 4;
		memory->create(all,nreplica,numall,"neb:all");
		rdist = new double[nreplica];

		// initialize LAMMPS
		@@ -582,7 +582,7 @@ void NEB::print_status()
		MPI_Allgather(&fnorminf,1,MPI_DOUBLE,&fmaxatomInRepl[0],1,MPI_DOUBLE,roots);
		}

		double one[nall];
		double one[numall];
		one[0] = fneb->veng;
		one[1] = fneb->plen;
		one[2] = fneb->nlen;
		@@ -598,8 +598,8 @@ void NEB::print_status()

		if (output->thermo->normflag) one[0] /= atom->natoms;
		if (me == 0)
		MPI_Allgather(one,nall,MPI_DOUBLE,&all[0][0],nall,MPI_DOUBLE,roots);
		MPI_Bcast(&all[0][0],nall*nreplica,MPI_DOUBLE,0,world);
		MPI_Allgather(one,numall,MPI_DOUBLE,&all[0][0],numall,MPI_DOUBLE,roots);
		MPI_Bcast(&all[0][0],numall*nreplica,MPI_DOUBLE,0,world);

		rdist[0] = 0.0;
		for (int i = 1; i < nreplica; i++)

+1 −1

Original line number	Diff line number	Diff line
		@@ -50,7 +50,7 @@ class NEB : protected Pointers {
		char *infile; // name of file containing final state

		class FixNEB *fneb;
		int nall; // per-replica dimension of array all
		int numall; // per-replica dimension of array all
		double **all; // PE,plen,nlen,gradvnorm from each replica
		double *rdist; // normalize reaction distance, 0 to 1
		double *freplica; // force on an image