(24704512) · Commits · 郑智淋 / lammps

src/min_cg.cpp

+7 −5

Original line number	Diff line number	Diff line
		@@ -148,7 +148,7 @@ void MinCG::run()

		einitial = ecurrent;

		f = atom->f[0];
		if (ndof) f = atom->f[0];
		tmp = 0.0;
		for (int i = 0; i < ndof; i++) tmp += f[i]*f[i];
		MPI_Allreduce(&tmp,&fnorm2_init,1,MPI_DOUBLE,MPI_SUM,world);
		@@ -206,7 +206,7 @@ void MinCG::run()

		efinal = ecurrent;

		f = atom->f[0];
		if (ndof) f = atom->f[0];
		tmp = 0.0;
		for (int i = 0; i < ndof; i++) tmp += f[i]*f[i];
		MPI_Allreduce(&tmp,&fnorm2_final,1,MPI_DOUBLE,MPI_SUM,world);
		@@ -277,7 +277,8 @@ int MinCG::iterate(int n)
		int i,fail,ntimestep;
		double beta,gg,dot[2],dotall[2];

		double *f = atom->f[0];
		double *f = NULL;
		if (ndof) atom->f[0];
		for (i = 0; i < ndof; i++) h[i] = g[i] = f[i];

		dot[0] = 0.0;
		@@ -308,7 +309,7 @@ int MinCG::iterate(int n)

		// force tolerance criterion

		f = atom->f[0];
		if (ndof) f = atom->f[0];
		dot[0] = dot[1] = 0.0;
		for (i = 0; i < ndof; i++) {
		dot[0] += f[i]*f[i];
		@@ -506,7 +507,8 @@ int MinCG::linemin_backtrack(int n, double x, double dir, double eng,

		// stopping criterion, must be scaled by normflag

		double *f = atom->f[0];
		double *f = NULL;
		if (n) f = atom->f[0];
		double fdotdirme = 0.0;
		for (i = 0; i < n; i++) fdotdirme += f[i]*dir[i];
		double fdotdirall;