(c0ca611a) · Commits · 郑智淋 / lammps

src/min_fire.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -193,15 +193,15 @@ int MinFire::iterate(int maxiter)
		neval++;

		// energy tolerance criterion
		// only check after DELAYSTEP elapsed since velocties reset to 0
		// sync across replicas if running multi-replica minimization

		if (update->etol > 0.0) {
		if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
		if (update->multireplica == 0) {
		if (fabs(ecurrent-eprevious) <
		update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
		return ETOL;
		} else {
		printf("EEE %g %g\n",ecurrent,eprevious);
		if (fabs(ecurrent-eprevious) <
		update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
		flag = 0;

+6 −2

Original line number	Diff line number	Diff line
		@@ -35,6 +35,8 @@ enum{MAXITER,MAXEVAL,ETOL,FTOL,DOWNHILL,ZEROALPHA,ZEROFORCE,ZEROQUAD};
		#define MIN(A,B) ((A) < (B)) ? (A) : (B)
		#define MAX(A,B) ((A) > (B)) ? (A) : (B)

		#define DELAYSTEP 5

		/* ---------------------------------------------------------------------- */

		MinQuickMin::MinQuickMin(LAMMPS *lmp) : Min(lmp) {}
		@@ -82,6 +84,7 @@ int MinQuickMin::iterate(int maxiter)
		double dtvone,dtv,dtfm;

		alpha_final = 0.0;
		int last_negative = update->ntimestep;

		for (int iter = 0; iter < maxiter; iter++) {
		ntimestep = ++update->ntimestep;
		@@ -100,6 +103,7 @@ int MinQuickMin::iterate(int maxiter)
		MPI_Allreduce(&vdotf,&vdotfall,1,MPI_DOUBLE,MPI_SUM,world);

		if (vdotfall < 0.0) {
		last_negative = ntimestep;
		for (int i = 0; i < nlocal; i++)
		v[i][0] = v[i][1] = v[i][2] = 0.0;

		@@ -163,15 +167,15 @@ int MinQuickMin::iterate(int maxiter)
		neval++;

		// energy tolerance criterion
		// only check after DELAYSTEP elapsed since velocties reset to 0
		// sync across replicas if running multi-replica minimization

		if (update->etol > 0.0) {
		if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
		if (update->multireplica == 0) {
		if (fabs(ecurrent-eprevious) <
		update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
		return ETOL;
		} else {
		printf("EEE %g %g\n",ecurrent,eprevious);
		if (fabs(ecurrent-eprevious) <
		update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
		flag = 0;