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Merge pull request #1756 from julient31/correct-minimizer 

Correct warning issue in min_cg.cpp
This commit is contained in:
Axel Kohlmeyer 2019-11-04 15:37:32 -05:00 committed by GitHub
parent e20439374e 1074884f74
commit cf251eb8be
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GPG Key ID: 4AEE18F83AFDEB23
7 changed files with 34 additions and 32 deletions
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6
src/SPIN/min_spin.cpp
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@ -165,9 +165,9 @@ int MinSpin::iterate(int maxiter)
fmdotfm = fmsq = 0.0;
if (update->ftol > 0.0) {
if (normstyle == MAX) fmsq = max_torque(); // max torque norm
else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm
else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm
if (normstyle == MAX) fmsq = max_torque(); // max torque norm
else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm
else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm
else error->all(FLERR,"Illegal min_modify command");
fmdotfm = fmsq*fmsq;
if (update->multireplica == 0) {

6
src/SPIN/min_spin_cg.cpp
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@ -270,9 +270,9 @@ int MinSpinCG::iterate(int maxiter)
fmdotfm = fmsq = 0.0;
if (update->ftol > 0.0) {
if (normstyle == MAX) fmsq = max_torque(); // max torque norm
else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm
else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm
if (normstyle == MAX) fmsq = max_torque(); // max torque norm
else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm
else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm
else error->all(FLERR,"Illegal min_modify command");
fmdotfm = fmsq*fmsq;
if (update->multireplica == 0) {

6
src/SPIN/min_spin_lbfgs.cpp
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@ -285,9 +285,9 @@ int MinSpinLBFGS::iterate(int maxiter)
fmdotfm = fmsq = 0.0;
if (update->ftol > 0.0) {
if (normstyle == MAX) fmsq = max_torque(); // max torque norm
else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm
else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm
if (normstyle == MAX) fmsq = max_torque(); // max torque norm
else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm
else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm
else error->all(FLERR,"Illegal min_modify command");
fmdotfm = fmsq*fmsq;
if (update->multireplica == 0) {

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

7
src/min_fire.cpp
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@ -250,10 +250,11 @@ int MinFire::iterate(int maxiter)
// force tolerance criterion
// sync across replicas if running multi-replica minimization
fdotf = 0.0;
if (update->ftol > 0.0) {
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
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;

7
src/min_quickmin.cpp
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@ -215,10 +215,11 @@ int MinQuickMin::iterate(int maxiter)
// force tolerance criterion
// sync across replicas if running multi-replica minimization
fdotf = 0.0;
if (update->ftol > 0.0) {
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
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;

13
src/min_sd.cpp
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@ -78,11 +78,14 @@ int MinSD::iterate(int maxiter)
// force tolerance criterion
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;
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;
}
// set new search direction h to f = -Grad(x)