revert changes to force tolerance computations (a54f191c) · Commits · 郑智淋 / lammps

src/min_fire.cpp

+4 −10

Original line number	Diff line number	Diff line
		@@ -251,16 +251,10 @@ int MinFire::iterate(int maxiter)
		// sync across replicas if running multi-replica minimization

		if (update->ftol > 0.0) {
		if (normstyle == MAX) {
		fdotfloc = fnorm_max(); // max force norm
		MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
		} else if (normstyle == INF) {
		fdotfloc = fnorm_inf(); // inf force norm
		MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
		} else if (normstyle == TWO) {
		fdotf = fnorm_sqr(); // Euclidean force 2-norm
		MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		} else error->all(FLERR,"Illegal min_modify command");
		if (normstyle == MAX) fdotf = fnorm_max(); // max force norm
		else if (normstyle == INF) fdotf = fnorm_inf(); // inf force norm
		else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm
		else error->all(FLERR,"Illegal min_modify command");
		if (update->multireplica == 0) {
		if (fdotf < update->ftol*update->ftol) return FTOL;
		} else {

+4 −10

Original line number	Diff line number	Diff line
		@@ -216,16 +216,10 @@ int MinQuickMin::iterate(int maxiter)
		// sync across replicas if running multi-replica minimization

		if (update->ftol > 0.0) {
		if (normstyle == MAX) {
		fdotfloc = fnorm_max(); // max force norm
		MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
		} else if (normstyle == INF) {
		fdotfloc = fnorm_inf(); // inf force norm
		MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
		} else if (normstyle == TWO) {
		fdotfloc = fnorm_sqr(); // Euclidean force 2-norm
		MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		} else error->all(FLERR,"Illegal min_modify command");
		if (normstyle == MAX) fdotfloc = fnorm_max(); // max force norm
		else if (normstyle == INF) fdotfloc = fnorm_inf(); // inf force norm
		else if (normstyle == TWO) fdotfloc = fnorm_sqr(); // Euclidean force 2-norm
		else error->all(FLERR,"Illegal min_modify command");
		if (update->multireplica == 0) {
		if (fdotf < update->ftol*update->ftol) return FTOL;
		} else {

+5 −13

Original line number	Diff line number	Diff line
		@@ -17,7 +17,6 @@
		#include "update.h"
		#include "output.h"
		#include "timer.h"
		#include "universe.h"

		using namespace LAMMPS_NS;

		@@ -78,18 +77,11 @@ int MinSD::iterate(int maxiter)
		return ETOL;

		// force tolerance criterion
		// sync across replicas if running multi-replica minimization

		if (normstyle == MAX) {
		fdotfloc = fnorm_max(); // max force norm
		MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
		} else if (normstyle == INF) {
		fdotfloc = fnorm_inf(); // infinite force norm
		MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
		} else if (normstyle == TWO) {
		fdotfloc = fnorm_sqr(); // Euclidean force 2-norm
		MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
		} else error->all(FLERR,"Illegal min_modify command");

		if (normstyle == MAX) fdotf = fnorm_max(); // max force norm
		else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm
		else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm
		else error->all(FLERR,"Illegal min_modify command");
		if (fdotf < update->ftol*update->ftol) return FTOL;

		// set new search direction h to f = -Grad(x)