Commit2 JT 092319

- added enum to min.h (for norm choice)
- completed doc min_modify
- corrected torque tol issue in spin/min

doc/src/min_modify.txt

@@ -86,6 +86,9 @@ all atoms
 
 :c,image(Eqs/norm_max.jpg) 
 
+For the min styles {spin}, {spin/cg} and {spin/lbfgs}, the force
+norm is replaced by the spin-torque norm.
+
 Keywords {alpha_damp} and {discrete_factor} only make sense when
 a "min_spin"_min_spin.html command is declared. 
 Keyword {alpha_damp} defines an analog of a magnetic Gilbert

examples/SPIN/spinmin/in.spinmin_lbfgs.bfo

@@ -51,4 +51,5 @@ dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
 
 min_style	spin/lbfgs
 # min_modify 	line spin_cubic discrete_factor 10.0
+min_modify	norm max
 minimize        1.0e-15 1.0e-10 10000 1000

src/SPIN/min_spin.cpp

@@ -116,7 +116,7 @@ void MinSpin::reset_vectors()
 int MinSpin::iterate(int maxiter)
 {
   bigint ntimestep;
-  double fmdotfm,fmsq,fmsqall;
+  double fmdotfm,fmsq;
   int flag,flagall;
 
   for (int iter = 0; iter < maxiter; iter++) {
@@ -163,20 +163,11 @@ int MinSpin::iterate(int maxiter)
     // magnetic torque tolerance criterion
     // sync across replicas if running multi-replica minimization
 
-    fmdotfm = fmsq = fmsqall = 0.0;
+    fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == 1) {		// max torque norm
-	fmsq = max_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);
-      } else {				// Euclidean torque norm
-	fmsq = total_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);
-      }
-      fmdotfm = fmsqall*fmsqall;
+      if (normstyle == MAX) fmsq = max_torque();	// max norm
+      else fmsq = total_torque();			// Euclidean 2-norm
+      fmdotfm = fmsq*fmsq;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {

src/SPIN/min_spin_cg.cpp

@@ -60,7 +60,6 @@ static const char cite_minstyle_spin_cg[] =
 
 #define DELAYSTEP 5
 
-
 /* ---------------------------------------------------------------------- */
 
 MinSpinCG::MinSpinCG(LAMMPS *lmp) :
@@ -183,7 +182,7 @@ int MinSpinCG::iterate(int maxiter)
 {
   int nlocal = atom->nlocal;
   bigint ntimestep;
-  double fmdotfm,fmsq,fmsqall;
+  double fmdotfm,fmsq;
   int flag, flagall;
   double **sp = atom->sp;
   double der_e_cur_tmp = 0.0;
@@ -269,20 +268,11 @@ int MinSpinCG::iterate(int maxiter)
     // magnetic torque tolerance criterion
     // sync across replicas if running multi-replica minimization
 
-    fmdotfm = fmsq = fmsqall = 0.0;
+    fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == 1) {		// max torque norm
-	fmsq = max_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);
-      } else {				// Euclidean torque norm
-	fmsq = total_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);
-      }
-      fmdotfm = fmsqall*fmsqall;
+      if (normstyle == MAX) fmsq = max_torque();	// max norm
+      else fmsq = total_torque();			// Euclidean 2-norm
+      fmdotfm = fmsq*fmsq;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {

src/SPIN/min_spin_lbfgs.cpp

@@ -59,7 +59,6 @@ static const char cite_minstyle_spin_lbfgs[] =
 
 #define DELAYSTEP 5
 
-
 /* ---------------------------------------------------------------------- */
 
 MinSpinLBFGS::MinSpinLBFGS(LAMMPS *lmp) :
@@ -192,7 +191,7 @@ int MinSpinLBFGS::iterate(int maxiter)
 {
   int nlocal = atom->nlocal;
   bigint ntimestep;
-  double fmdotfm,fmsq,fmsqall;
+  double fmdotfm,fmsq;
   int flag, flagall;
   double **sp = atom->sp;
   double der_e_cur_tmp = 0.0;
@@ -284,20 +283,11 @@ int MinSpinLBFGS::iterate(int maxiter)
     // magnetic torque tolerance criterion
     // sync across replicas if running multi-replica minimization
 
-    fmdotfm = fmsq = fmsqall = 0.0;
+    fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == 1) {		// max torque norm
-	fmsq = max_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);
-      } else {				// Euclidean torque norm
-	fmsq = total_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);
-      }
-      fmdotfm = fmsqall*fmsqall;
+      if (normstyle == MAX) fmsq = max_torque();	// max norm
+      else fmsq = total_torque();			// Euclidean 2-norm
+      fmdotfm = fmsq*fmsq;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {

src/min.cpp

@@ -49,8 +49,6 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-enum{TWO,MAX}
-
 /* ---------------------------------------------------------------------- */
 
 Min::Min(LAMMPS *lmp) : Pointers(lmp)

src/min.h

@@ -43,6 +43,8 @@ class Min : protected Pointers {
   double fnorm_inf();
   double fnorm_max();
 
+  enum{TWO,MAX};
+
   // methods for spin minimizers
   double max_torque(); 
   double total_torque();