git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2827 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix_ttm.cpp

@@ -508,7 +508,7 @@ void FixTTM::update_electron_temperatures()
 
   // output nodal temperatures for current timestep
 
-  if ((nfileevery) && !(update->ntimestep % nfileevery) && (me == 0)) { 
+  if (!(update->ntimestep % nfileevery) && (me == 0)) { 
     fprintf(fp,"%d ",update->ntimestep);
     for (int ixnode = 0; ixnode < nxnodes; ixnode++)
       for (int iynode = 0; iynode < nynodes; iynode++)

src/min.cpp

@@ -377,23 +377,22 @@ void Min::eng_force(int *pndof, double **px, double **ph, double **px0,
     timer->stamp(TIME_NEIGHBOR);
     setup_vectors();
 
-//     if (resetflag) {
+    if (resetflag) {
-//       double **x = atom->x;
+      double **x = atom->x;
-//       double **x0 = fix_minimize->x0;
+      double **x0 = fix_minimize->x0;
-//       int nlocal = atom->nlocal;
+      int nlocal = atom->nlocal;
-
-//       double dx,dy,dz,dx0,dy0,dz0;
-//       for (int i = 0; i < nlocal; i++) {
-// 	dx = dx0 = x[i][0] - x0[i][0];
-// 	dy = dy0 = x[i][1] - x0[i][1];
-// 	dz = dz0 = x[i][2] - x0[i][2];
-// 	domain->minimum_image(dx,dy,dz);
-// 	if (dx != dx0) x0[i][0] = x[i][0] - dx;
-// 	if (dy != dy0) x0[i][1] = x[i][1] - dy;
-// 	if (dz != dz0) x0[i][2] = x[i][2] - dz;
-//       }
-//     }
 
+      double dx,dy,dz,dx0,dy0,dz0;
+      for (int i = 0; i < nlocal; i++) {
+	dx = dx0 = x[i][0] - x0[i][0];
+	dy = dy0 = x[i][1] - x0[i][1];
+	dz = dz0 = x[i][2] - x0[i][2];
+	domain->minimum_image(dx,dy,dz);
+	if (dx != dx0) x0[i][0] = x[i][0] - dx;
+	if (dy != dy0) x0[i][1] = x[i][1] - dy;
+	if (dz != dz0) x0[i][2] = x[i][2] - dz;
+      }
+    }
   }
 
   ev_set(update->ntimestep);
@@ -443,7 +442,6 @@ void Min::eng_force(int *pndof, double **px, double **ph, double **px0,
   *ph = h;
   *px0 = x0;
   *peng = ecurrent;
-
 }
 
 /* ----------------------------------------------------------------------
@@ -568,7 +566,8 @@ int Min::linemin_backtrack(int n, double *x, double *dir,
   // backtrack with alpha until energy decrease is sufficient
 
   while (1) {
-    reset_original(n,x);
+    if (nextra) modify->min_step(0.0,hextra);
+    for (i = 0; i < n; i++) x[i] = x0[i];
     if (nextra) modify->min_step(alpha,hextra);
     for (i = 0; i < n; i++) x[i] += alpha*dir[i];
     eng_force(&n,&x,&dir,&x0,&eng,1);
@@ -588,7 +587,8 @@ int Min::linemin_backtrack(int n, double *x, double *dir,
     // reset to starting point, exit with error
 
     if (alpha <= 0.0 || de_ideal >= -IDEAL_TOL) {
-      reset_original(n,x);
+      if (nextra) modify->min_step(0.0,hextra);
+      for (i = 0; i < n; i++) x[i] = x0[i];
       eng_force(&n,&x,&dir,&x0,&eng,0);
       nfunc++;
       return ZEROALPHA;
@@ -667,7 +667,8 @@ int Min::linemin_quadratic(int n, double *x, double *dir,
   alphaprev = 0.0;
 
   while (1) {
-    reset_original(n,x);
+    if (nextra) modify->min_step(0.0,hextra);
+    for (i = 0; i < n; i++) x[i] = x0[i];
     if (nextra) modify->min_step(alpha,hextra);
     for (i = 0; i < n; i++) x[i] += alpha*dir[i];
     eng_force(&n,&x,&dir,&x0,&eng,1);
@@ -699,7 +700,8 @@ int Min::linemin_quadratic(int n, double *x, double *dir,
     // if fh or delfh is epsilon, reset to starting point, exit with error
 
     if (fabs(fh) < EPS_QUAD || fabs(delfh) < EPS_QUAD) {
-      reset_original(n,x);
+      if (nextra) modify->min_step(0.0,hextra);
+      for (i = 0; i < n; i++) x[i] = x0[i];
       eng_force(&n,&x,&dir,&x0,&eng,0);
       nfunc++;
       return ZEROQUAD;
@@ -712,7 +714,9 @@ int Min::linemin_quadratic(int n, double *x, double *dir,
     alpha0 = alpha - (alpha-alphaprev)*fh/delfh;
 
     if (relerr <= QUADRATIC_TOL && alpha0 > 0.0) {
-      reset_original(n,x);
+      if (nextra) modify->min_step(0.0,hextra);
+      for (i = 0; i < n; i++) x[i] = x0[i];
+
       if (nextra) modify->min_step(alpha0,hextra);
       for (i = 0; i < n; i++) x[i] += alpha0*dir[i];
       eng_force(&n,&x,&dir,&x0,&eng,1);
@@ -726,7 +730,8 @@ int Min::linemin_quadratic(int n, double *x, double *dir,
 
       // drop back from alpha0 to alpha
 
-      reset_original(n,x);
+      if (nextra) modify->min_step(0.0,hextra);
+      for (i = 0; i < n; i++) x[i] = x0[i];
       if (nextra) modify->min_step(alpha,hextra);
       for (i = 0; i < n; i++) x[i] += alpha*dir[i];
       eng_force(&n,&x,&dir,&x0,&eng,1);
@@ -753,7 +758,8 @@ int Min::linemin_quadratic(int n, double *x, double *dir,
     // reset to starting point, exit with error
 
     if (alpha <= 0.0 || de_ideal >= -IDEAL_TOL) {
-      reset_original(n,x);
+      if (nextra) modify->min_step(0.0,hextra);
+      for (i = 0; i < n; i++) x[i] = x0[i];
       eng_force(&n,&x,&dir,&x0,&eng,0);
       nfunc++;
       return ZEROALPHA;
@@ -862,24 +868,3 @@ void Min::ev_set(int ntimestep)
   if (vflag_atom) update->vflag_atom = update->ntimestep;
   vflag = vflag_global + vflag_atom;
 }
-
-/* ----------------------------------------------------------------------
-   reset x and extra variables to original position
-------------------------------------------------------------------------- */
-
-void Min::reset_original(int n, double *x) {
-  double dx,dy,dz,dx0,dy0,dz0;
-  if (nextra) modify->min_step(0.0,hextra);
-
-  // Use image of x0 closest to previous x, to avoid reneighboring 
-
-  for (int i = 0; i < n; i+=3) {
-    dx = dx0 = x[i]   - x0[i];
-    dy = dy0 = x[i+1] - x0[i+1];
-    dz = dz0 = x[i+2] - x0[i+2];
-    domain->minimum_image(dx,dy,dz);
-    x[i]   = x0[i]   + dx0 - dx;
-    x[i+1] = x0[i+1] + dy0 - dy;
-    x[i+2] = x0[i+2] + dz0 - dz;
-  }
-}

src/min.h

@@ -83,9 +83,6 @@ class Min : protected Pointers {
 
   void ev_setup();
   void ev_set(int);
-
-  void reset_original(int, double *);
-
 };
 
 }