git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1746 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/min_cg.cpp

@@ -321,7 +321,8 @@ int MinCG::iterate(int n)
     if (dotall[0] < update->ftol * update->ftol) return FTOL;
 
     // update h from new f = -Grad(x) and old g
-
+    // beta = dotall[0]/gg would be Fletcher-Reeves CG
+    
     beta = MAX(0.0,(dotall[0] - dotall[1])/gg);
     gg = dotall[0];
 
@@ -495,7 +496,7 @@ void MinCG::force_clear()
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   linemin: backtracking line search (Alg 3.1, p 41 in Nocedal and Wright)
+   linemin: backtracking line search (Proc 3.1, p 41 in Nocedal and Wright)
    uses no gradient info, but should be very robust
    start at maxdist, backtrack until energy decrease is sufficient
 ------------------------------------------------------------------------- */
@@ -507,7 +508,7 @@ int MinCG::linemin_backtrack(int n, double *x, double *dir, double eng,
   int i,ilist,m;
   double fdotdirme,fdotdirall,fme,fmax,eoriginal,alphamax;
 
-  // stopping criterion
+  // stopping criterion, must be scaled by normflag
 
   double *f = atom->f[0];
   fdotdirme = 0.0;

src/min_sd.cpp

@@ -21,7 +21,7 @@
 
 using namespace LAMMPS_NS;
 
-#define EPS       1.0e-8
+#define EPS_ENERGY 1.0e-8
 
 enum{FAIL,MAXITER,MAXEVAL,ETOL,FTOL};   // same as in other min classes
 
@@ -62,7 +62,7 @@ int MinSD::iterate(int n)
     // energy tolerance criterion
 
     if (fabs(ecurrent-eprevious) <= 
-	update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS))
+	update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
       return ETOL;
 
     // force tolerance criterion