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Merge branch 'master' into HEAD

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This commit is contained in:
Richard Berger
2019-11-04 16:52:02 -05:00
parent b6b022b610 cf251eb8be
commit 7bef07e9f7
765 changed files with 142544 additions and 1241 deletions
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21
src/min_cg.cpp
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@ -36,7 +36,7 @@ MinCG::MinCG(LAMMPS *lmp) : MinLineSearch(lmp) {}
int MinCG::iterate(int maxiter)
{
int i,m,n,fail,ntimestep;
double beta,gg,dot[2],dotall[2],fmax;
double beta,gg,dot[2],dotall[2],fdotf;
double *fatom,*gatom,*hatom;
// nlimit = max # of CG iterations before restarting
@ -100,7 +100,6 @@ int MinCG::iterate(int maxiter)
for (i = 0; i < n; i++) {
dot[0] += fatom[i]*fatom[i];
dot[1] += fatom[i]*gatom[i];
fmax = MAX(fmax,fatom[i]*fatom[i]);
}
}
MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world);
@ -110,16 +109,14 @@ int MinCG::iterate(int maxiter)
dotall[1] += fextra[i]*gextra[i];
}
fmax = 0.0;
if (normstyle == MAX) { // max force norm
fmax = fnorm_max();
if (fmax < update->ftol*update->ftol) return FTOL;
} else if (normstyle == INF) { // infinite force norm
fmax = fnorm_inf();
if (fmax < update->ftol*update->ftol) return FTOL;
} else if (normstyle == TWO) { // Euclidean force 2-norm
if (dotall[0] < update->ftol*update->ftol) return FTOL;
} else error->all(FLERR,"Illegal min_modify command");
fdotf = 0.0;
if (update->ftol > 0.0) {
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;
}
// update new search direction h from new f = -Grad(x) and old g
// this is Polak-Ribieri formulation