Commit JT 092419

- added inf norm option

doc/src/Eqs/norm_inf.tex

@@ -0,0 +1,15 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath, amssymb, graphics, setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    || \vec{F} ||_{inf} 
+    = {\rm max}\left(|F_1^1|, |F_1^2|, |F_1^3| \cdots, 
+    |F_N^1|, |F_N^2|, |F_N^3|\right)
+    \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}

doc/src/min_modify.txt

@@ -20,7 +20,8 @@ keyword = {dmax} or {line} or {norm} or {alpha_damp} or {discrete_factor}
     backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use 
   {norm} value = {two} or {max}
     two = Euclidean two-norm (length of 3N vector)
-    max = max value of across all 3-vectors
+    inf = max force component across all 3-vectors
+    max = max force norm across all 3-vectors
   {alpha_damp} value = damping
     damping = fictitious Gilbert damping for spin minimization (adim)
   {discrete_factor} value = factor
@@ -86,6 +87,11 @@ all atoms
 
 :c,image(Eqs/norm_max.jpg) 
 
+The {inf} norm takes the maximum component across the forces of
+all atoms in the system: 
+
+:c,image(Eqs/norm_inf.jpg) 
+
 For the min styles {spin}, {spin/cg} and {spin/lbfgs}, the force
 norm is replaced by the spin-torque norm.
 

src/SPIN/min_spin.cpp

@@ -165,8 +165,10 @@ int MinSpin::iterate(int maxiter)
 
     fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == MAX) fmsq = max_torque();	// max norm
+      if (normstyle == MAX) fmsq = max_torque();	// max torque norm
-      else fmsq = total_torque();			// Euclidean 2-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) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;

src/SPIN/min_spin_cg.cpp

@@ -270,8 +270,10 @@ int MinSpinCG::iterate(int maxiter)
 
     fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == MAX) fmsq = max_torque();	// max norm
+      if (normstyle == MAX) fmsq = max_torque();	// max torque norm
-      else fmsq = total_torque();			// Euclidean 2-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) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;

src/SPIN/min_spin_lbfgs.cpp

@@ -285,8 +285,10 @@ int MinSpinLBFGS::iterate(int maxiter)
 
     fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == MAX) fmsq = max_torque();	// max norm
+      if (normstyle == MAX) fmsq = max_torque();	// max torque norm
-      else fmsq = total_torque();			// Euclidean 2-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) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;

src/min.cpp

@@ -670,6 +670,7 @@ void Min::modify_params(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
       if (strcmp(arg[iarg+1],"two") == 0) normstyle = TWO;
       else if (strcmp(arg[iarg+1],"max") == 0) normstyle = MAX;
+      else if (strcmp(arg[iarg+1],"inf") == 0) normstyle = INF;
       else error->all(FLERR,"Illegal min_modify command");
       iarg += 2;
     } else {
@@ -899,6 +900,39 @@ double Min::total_torque()
   return sqrt(ftotsqall) * hbar;
 }
 
+/* ----------------------------------------------------------------------
+   compute and return max_i ||mag. torque components|| (in eV)
+------------------------------------------------------------------------- */
+
+double Min::inf_torque()
+{
+  double fmsq,fmaxsqone,fmaxsqall;
+  int nlocal = atom->nlocal;
+  double hbar = force->hplanck/MY_2PI;
+  double tx,ty,tz;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+
+  fmsq = fmaxsqone = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    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];
+    tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
+    fmaxsqone = MAX(fmaxsqone,tx*tx);
+    fmaxsqone = MAX(fmaxsqone,ty*ty);
+    fmaxsqone = MAX(fmaxsqone,tz*tz);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqall = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // multiply it by hbar so that units are in eV
+
+  return sqrt(fmaxsqall) * hbar;
+}
+
 /* ----------------------------------------------------------------------
    compute and return max_i ||mag. torque_i|| (in eV)
 ------------------------------------------------------------------------- */

src/min.h

@@ -43,11 +43,12 @@ class Min : protected Pointers {
   double fnorm_inf();
   double fnorm_max();
 
-  enum{TWO,MAX};
+  enum{TWO,MAX,INF};
 
   // methods for spin minimizers
-  double max_torque(); 
   double total_torque();
+  double inf_torque(); 
+  double max_torque(); 
 
   virtual void init_style() {}
   virtual void setup_style() = 0;
@@ -67,8 +68,7 @@ class Min : protected Pointers {
   int linestyle;		// 0 = backtrack, 1 = quadratic, 2 = forcezero 
   				// 3 = spin_cubic, 4 = spin_none
 
-  int normstyle;		// TWO or MAX flag for force norm evaluation
+  int normstyle;		// TWO, MAX or INF flag for force norm evaluation
-  // int normstyle;		// 0 = Euclidean norm, 1 = inf. norm
 
   int nelist_global,nelist_atom;    // # of PE,virial computes to check
   int nvlist_global,nvlist_atom;

src/min_cg.cpp

@@ -14,6 +14,7 @@
 #include "min_cg.h"
 #include <mpi.h>
 #include <cmath>
+#include "error.h"
 #include "update.h"
 #include "output.h"
 #include "timer.h"
@@ -110,12 +111,15 @@ int MinCG::iterate(int maxiter)
       }
 
     fmax = 0.0;
-    if (normstyle == MAX) {	// max force norm
+    if (normstyle == MAX) {		// max force norm
       fmax = fnorm_max();
       if (fmax < update->ftol*update->ftol) return FTOL;
-    } else {			// Euclidean force 2-norm
+    } 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"); 
 
     // update new search direction h from new f = -Grad(x) and old g
     // this is Polak-Ribieri formulation

src/min_fire.cpp

@@ -16,6 +16,7 @@
 #include <cmath>
 #include "universe.h"
 #include "atom.h"
+#include "error.h"
 #include "force.h"
 #include "update.h"
 #include "output.h"
@@ -250,8 +251,10 @@ int MinFire::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      if (normstyle == MAX) fdotf = fnorm_inf();	// max force norm
+      if (normstyle == MAX) fdotf = fnorm_max();	// max force norm
-      else fdotf = fnorm_sqr();				// Euclidean force 2-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;
       } else {

src/min_quickmin.cpp

@@ -16,6 +16,7 @@
 #include <cmath>
 #include "universe.h"
 #include "atom.h"
+#include "error.h"
 #include "force.h"
 #include "update.h"
 #include "output.h"
@@ -215,8 +216,10 @@ int MinQuickMin::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      if (normstyle == MAX) fdotfloc = fnorm_max();	// max force norm
+      if (normstyle == MAX) fdotfloc = fnorm_max();		// max force norm
-      else fdotf = fnorm_sqr();				// Euclidean force 2-norm
+      else if (normstyle == INF) fdotfloc = fnorm_inf();	// inf force norm
+      else if (normstyle == TWO) fdotfloc = 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;
       } else {

src/min_sd.cpp

@@ -13,6 +13,7 @@
 
 #include "min_sd.h"
 #include <cmath>
+#include "error.h"
 #include "update.h"
 #include "output.h"
 #include "timer.h"
@@ -77,8 +78,10 @@ int MinSD::iterate(int maxiter)
 
     // force tolerance criterion
 
-    if (normstyle == MAX) fdotf = fnorm_max();	// max force norm
+    if (normstyle == MAX) fdotf = fnorm_max();		// max force norm
-    else fdotf = fnorm_sqr();			// Euclidean force 2-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)