git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4552 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/respa.cpp

@@ -277,6 +277,14 @@ void Respa::init()
 
   ev_setup();
 
+  // set flags for what arrays to clear in force_clear()
+  // need to clear torques,eforce if arrays exists
+
+  torqueflag = 0;
+  if (atom->torque_flag) torqueflag = 1;
+  eforceflag = 0;
+  if (atom->eforce_flag) eforceflag = 1;
+
   // step[] = timestep for each level
 
   step[nlevels-1] = update->dt;
@@ -581,6 +589,8 @@ void Respa::recurse(int ilevel)
 
 void Respa::force_clear(int newtonflag)
 {
+  int i;
+
   // clear global force array
   // nall includes ghosts only if newton flag is set
 
@@ -589,11 +599,26 @@ void Respa::force_clear(int newtonflag)
   else nall = atom->nlocal;
 
   double **f = atom->f;
-  for (int i = 0; i < nall; i++) {
+  for (i = 0; i < nall; i++) {
     f[i][0] = 0.0;
     f[i][1] = 0.0;
     f[i][2] = 0.0;
   }
+
+  if (torqueflag) {
+    double **torque = atom->torque;
+    for (i = 0; i < nall; i++) {
+      torque[i][0] = 0.0;
+      torque[i][1] = 0.0;
+      torque[i][2] = 0.0;
+    }
+  }
+
+  if (eforceflag) {
+    double *eforce = atom->eforce;
+    for (i = 0; i < nall; i++)
+      eforce[i] = 0.0;
+  }
 }
 
 /* ----------------------------------------------------------------------

src/respa.h

@@ -53,6 +53,8 @@ class Respa : public Integrate {
 
  private:
   int triclinic;                    // 0 if domain is orthog, 1 if triclinic
+  int torqueflag;                   // zero out arrays every step
+  int eforceflag;
 
   int *newton;                      // newton flag at each level
   class FixRespa *fix_respa;        // Fix to store the force level array