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Commit JT 072619

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- added a min_style option for norm type (euclidean or Max)
- adapted and tested spin minimizers
- adapted (net tested) regular minimizers
This commit is contained in:
julient31
2019-07-26 17:33:49 -06:00
parent 883f6d1e8d
commit c5b7a36eeb
13 changed files with 266 additions and 258 deletions
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12
src/min_cg.cpp
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@ -37,7 +37,7 @@ MinCG::MinCG(LAMMPS *lmp) : MinLineSearch(lmp) {}
int MinCG::iterate(int maxiter)
{
int i,m,n,fail,ntimestep;
double beta,gg,dot[2],dotall[2];
double beta,gg,dot[2],dotall[2],fmax,fmaxall;
double *fatom,*gatom,*hatom;
// nlimit = max # of CG iterations before restarting
@ -87,10 +87,12 @@ int MinCG::iterate(int maxiter)
// force tolerance criterion
fmax = fmaxall = 0.0;
dot[0] = dot[1] = 0.0;
for (i = 0; i < nvec; i++) {
dot[0] += fvec[i]*fvec[i];
dot[1] += fvec[i]*g[i];
fmax = MAX(fmax,fvec[i]*fvec[i]);
}
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
@ -100,16 +102,22 @@ 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);
MPI_Allreduce(&fmax,&fmaxall,2,MPI_DOUBLE,MPI_MAX,world);
if (nextra_global)
for (i = 0; i < nextra_global; i++) {
dotall[0] += fextra[i]*fextra[i];
dotall[1] += fextra[i]*gextra[i];
}
if (dotall[0] < update->ftol*update->ftol) return FTOL;
if (normstyle == 1) { // max force norm
if (fmax < update->ftol*update->ftol) return FTOL;
} else { // Euclidean force norm
if (dotall[0] < update->ftol*update->ftol) return FTOL;
}
// update new search direction h from new f = -Grad(x) and old g
// this is Polak-Ribieri formulation