some more formatting cleanup in fix neb (c801cdd8) · Commits · 郑智淋 / lammps

src/REPLICA/fix_neb.cpp

+7 −11

Original line number	Diff line number	Diff line
		@@ -95,7 +95,6 @@ FixNEB::FixNEB(LAMMPS lmp, int narg, char *arg) :
		// nprocs_universe = # of procs in all replicase
		// procprev,procnext = root proc in adjacent replicas


		me = comm->me;
		nprocs = comm->nprocs;

		@@ -103,12 +102,9 @@ FixNEB::FixNEB(LAMMPS lmp, int narg, char *arg) :
		nreplica = universe->nworlds;
		ireplica = universe->iworld;

		if (ireplica > 0)
		procprev = universe->root_proc[ireplica-1];
		if (ireplica > 0) procprev = universe->root_proc[ireplica-1];
		else procprev = -1;

		if (ireplica < nreplica-1)
		procnext = universe->root_proc[ireplica+1];
		if (ireplica < nreplica-1) procnext = universe->root_proc[ireplica+1];
		else procnext = -1;

		uworld = universe->uworld;
		@@ -321,7 +317,6 @@ void FixNEB::min_post_force(int vflag)

		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {

		delxp = x[i][0] - xprev[i][0];
		delyp = x[i][1] - xprev[i][1];
		delzp = x[i][2] - xprev[i][2];
		@@ -365,7 +360,9 @@ void FixNEB::min_post_force(int vflag)
		}
		}
		} else {

		// not the first or last replica

		double vmax = MAX(fabs(vnext-veng),fabs(vprev-veng));
		double vmin = MIN(fabs(vnext-veng),fabs(vprev-veng));

		@@ -464,6 +461,7 @@ void FixNEB::min_post_force(int vflag)
		if (ireplica < nreplica-1)
		dotgrad = dotgrad /(gradlen*gradnextlen);

		dot = 0.0;
		if (FreeEndIni && ireplica == 0) {
		if (tlen > 0.0) {
		double dotall;
		@@ -576,8 +574,7 @@ void FixNEB::min_post_force(int vflag)
		MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
		dot=dotall;

		if (ireplica == rclimber)
		prefactor = -2.0*dot;
		if (ireplica == rclimber) prefactor = -2.0*dot;
		else {
		if (NEBLongRange) {
		prefactor = -dot - kspring(lenuntilIm-idealPos)/(2meanDist);
		@@ -831,7 +828,6 @@ void FixNEB::inter_replica_comm()

		void FixNEB::reallocate()
		{

		maxlocal = atom->nmax;

		memory->destroy(xprev);

src/REPLICA/fix_neb.h

+0 −1

Original line number	Diff line number	Diff line
		@@ -70,7 +70,6 @@ class FixNEB : public Fix {

		void inter_replica_comm();
		void reallocate();

		};

		}

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