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try to fix code processing norms for minimizers that looked incorrect

This commit is contained in:
Axel Kohlmeyer 2019-10-14 16:40:24 +02:00
parent 29f2569ee2
commit 661238f627
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GPG Key ID: D9B44E93BF0C375A
4 changed files with 42 additions and 20 deletions
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18
src/min.cpp
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@ -852,20 +852,22 @@ double Min::fnorm_max()
for (int m = 0; m < nextra_atom; m++) { for (int m = 0; m < nextra_atom; m++) {
fatom = fextra_atom[m]; fatom = fextra_atom[m];
n = extra_nlen[m]; n = extra_nlen[m];
for (i = 0; i < n; i+=3) for (i = 0; i < n; i+=3) {
fdotf = fvec[i]*fvec[i]+fvec[i+1]*fvec[i+1]+fvec[i+2]*fvec[i+2]; fdotf = fatom[i]*fatom[i]+fatom[i+1]*fatom[i+1]+fatom[i+2]*fatom[i+2];
local_norm_max = MAX(fdotf,local_norm_max); local_norm_max = MAX(fdotf,local_norm_max);
}
} }
} }
double norm_max = 0.0; double norm_max = 0.0;
MPI_Allreduce(&local_norm_max,&norm_max,1,MPI_DOUBLE,MPI_MAX,world); MPI_Allreduce(&local_norm_max,&norm_max,1,MPI_DOUBLE,MPI_MAX,world);
if (nextra_global) if (nextra_global) {
for (i = 0; i < n; i+=3) for (i = 0; i < nextra_global; i+=3) {
fdotf = fvec[i]*fvec[i]+fvec[i+1]*fvec[i+1]+fvec[i+2]*fvec[i+2]; fdotf = fextra[i]*fextra[i];
norm_max = MAX(fdotf,norm_max); norm_max = MAX(fdotf,norm_max);
}
}
return norm_max; return norm_max;
} }
@ -906,14 +908,14 @@ double Min::total_torque()
double Min::inf_torque() double Min::inf_torque()
{ {
double fmsq,fmaxsqone,fmaxsqall; double fmaxsqone,fmaxsqall;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
double hbar = force->hplanck/MY_2PI; double hbar = force->hplanck/MY_2PI;
double tx,ty,tz; double tx,ty,tz;
double **sp = atom->sp; double **sp = atom->sp;
double **fm = atom->fm; double **fm = atom->fm;
fmsq = fmaxsqone = fmaxsqall = 0.0; fmaxsqone = fmaxsqall = 0.0;
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]; tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]; ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];

14
src/min_fire.cpp
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@ -251,10 +251,16 @@ int MinFire::iterate(int maxiter)
// sync across replicas if running multi-replica minimization // sync across replicas if running multi-replica minimization
if (update->ftol > 0.0) { if (update->ftol > 0.0) {
if (normstyle == MAX) fdotf = fnorm_max(); // max force norm if (normstyle == MAX) {
else if (normstyle == INF) fdotf = fnorm_inf(); // inf force norm fdotfloc = fnorm_max(); // max force norm
else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
else error->all(FLERR,"Illegal min_modify command"); } else if (normstyle == INF) {
fdotfloc = fnorm_inf(); // inf force norm
MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
} else if (normstyle == TWO) {
fdotf = fnorm_sqr(); // Euclidean force 2-norm
MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
} else error->all(FLERR,"Illegal min_modify command");
if (update->multireplica == 0) { if (update->multireplica == 0) {
if (fdotf < update->ftol*update->ftol) return FTOL; if (fdotf < update->ftol*update->ftol) return FTOL;
} else { } else {

14
src/min_quickmin.cpp
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@ -216,10 +216,16 @@ int MinQuickMin::iterate(int maxiter)
// sync across replicas if running multi-replica minimization // sync across replicas if running multi-replica minimization
if (update->ftol > 0.0) { if (update->ftol > 0.0) {
if (normstyle == MAX) fdotfloc = fnorm_max(); // max force norm if (normstyle == MAX) {
else if (normstyle == INF) fdotfloc = fnorm_inf(); // inf force norm fdotfloc = fnorm_max(); // max force norm
else if (normstyle == TWO) fdotfloc = fnorm_sqr(); // Euclidean force 2-norm MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
else error->all(FLERR,"Illegal min_modify command"); } else if (normstyle == INF) {
fdotfloc = fnorm_inf(); // inf force norm
MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
} else if (normstyle == TWO) {
fdotfloc = fnorm_sqr(); // Euclidean force 2-norm
MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
} else error->all(FLERR,"Illegal min_modify command");
if (update->multireplica == 0) { if (update->multireplica == 0) {
if (fdotf < update->ftol*update->ftol) return FTOL; if (fdotf < update->ftol*update->ftol) return FTOL;
} else { } else {

16
src/min_sd.cpp
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@ -17,6 +17,7 @@
#include "update.h" #include "update.h"
#include "output.h" #include "output.h"
#include "timer.h" #include "timer.h"
#include "universe.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -77,11 +78,18 @@ int MinSD::iterate(int maxiter)
return ETOL; return ETOL;
// force tolerance criterion // force tolerance criterion
// sync across replicas if running multi-replica minimization
if (normstyle == MAX) fdotf = fnorm_max(); // max force norm if (normstyle == MAX) {
else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm fdotfloc = fnorm_max(); // max force norm
else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
else error->all(FLERR,"Illegal min_modify command"); } else if (normstyle == INF) {
fdotfloc = fnorm_inf(); // infinite force norm
MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
} else if (normstyle == TWO) {
fdotfloc = fnorm_sqr(); // Euclidean force 2-norm
MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
} else error->all(FLERR,"Illegal min_modify command");
if (fdotf < update->ftol*update->ftol) return FTOL; if (fdotf < update->ftol*update->ftol) return FTOL;
// set new search direction h to f = -Grad(x) // set new search direction h to f = -Grad(x)