git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13951 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-OMP/thr_data.cpp

@@ -116,9 +116,10 @@ void ThrData::init_force(int nall, double **f, double **torque,
 
 void ThrData::init_eam(int nall, double *rho)
 {
-  _rho = rho + _tid*nall;
+  if (nall >= 0 && rho) {
-  if (nall > 0)
+    _rho = rho + _tid*nall;
     memset(_rho, 0, nall*sizeof(double));
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -127,9 +128,9 @@ void ThrData::init_adp(int nall, double *rho, double **mu, double **lambda)
 {
   init_eam(nall, rho);
 
-  _mu = mu + _tid*nall;
+  if (nall >= 0 && mu && lambda) {
-  _lambda = lambda + _tid*nall;
+    _mu = mu + _tid*nall;
-  if (nall > 0) {
+    _lambda = lambda + _tid*nall;
     memset(&(_mu[0][0]), 0, nall*3*sizeof(double));
     memset(&(_lambda[0][0]), 0, nall*6*sizeof(double));
   }
@@ -141,9 +142,9 @@ void ThrData::init_cdeam(int nall, double *rho, double *rhoB, double *D_values)
 {
   init_eam(nall, rho);
 
-  _rhoB = rhoB + _tid*nall;
+  if (nall >= 0 && rhoB && D_values) {
-  _D_values = D_values + _tid*nall;
+    _rhoB = rhoB + _tid*nall;
-  if (nall > 0) {
+    _D_values = D_values + _tid*nall;
     memset(_rhoB, 0, nall*sizeof(double));
     memset(_D_values, 0, nall*sizeof(double));
   }
@@ -155,8 +156,8 @@ void ThrData::init_eim(int nall, double *rho, double *fp)
 {
   init_eam(nall, rho);
 
-  _fp = fp + _tid*nall;
+  if (nall >= 0 && fp)
-  if (nall > 0)
+    _fp = fp + _tid*nall;
     memset(_fp,0,nall*sizeof(double));
 }
 

src/USER-OMP/thr_omp.cpp

@@ -513,6 +513,18 @@ void ThrOMP::ev_tally_thr(Pair * const pair, const int i, const int j, const int
 
     v_tally_thr(pair, i, j, nlocal, newton_pair, v, thr);
   }
+
+  if (pair->num_tally_compute > 0) {
+    // ev_tally callbacks are not thread safe and thus have to be protected
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+    for (int k=0; k < pair->num_tally_compute; ++k) {
+      Compute *c = pair->list_tally_compute[k];
+      c->pair_tally_callback(i, j, nlocal, newton_pair,
+                             evdwl, ecoul, fpair, delx, dely, delz);
+    }
+  }
 }
 
 /* ----------------------------------------------------------------------

src/fix_temp_berendsen.cpp

@@ -138,6 +138,10 @@ void FixTempBerendsen::end_of_step()
   double t_current = temperature->compute_scalar();
   double tdof = temperature->dof;
 
+  // there is nothing to do, if there are no degrees of freedom
+
+  if (tdof < 1) return;
+
   if (t_current == 0.0)
     error->all(FLERR,
                "Computed temperature for fix temp/berendsen cannot be 0.0");

src/fix_temp_csld.cpp

@@ -183,6 +183,10 @@ void FixTempCSLD::end_of_step()
   double t_current = temperature->compute_scalar();
   double ekin_old = t_current * 0.5 * temperature->dof * force->boltz;
 
+  // there is nothing to do, if there are no degrees of freedom
+
+  if (temperature->dof < 1) return;
+
   double * const * const v = atom->v;
   const int * const mask = atom->mask;
   const int * const type = atom->type;

src/fix_temp_csvr.cpp

@@ -244,7 +244,12 @@ void FixTempCSVR::end_of_step()
   const double ekin_old = t_current * efactor;
   const double ekin_new = t_target * efactor;
 
+  // there is nothing to do, if there are no degrees of freedom
+
+  if (temperature->dof < 1) return;
+
   // compute velocity scaling factor on root node and broadcast
+
   double lamda;
   if (comm->me == 0) {
     lamda = resamplekin(ekin_old, ekin_new);

src/fix_temp_rescale.cpp

@@ -133,6 +133,13 @@ void FixTempRescale::init()
 void FixTempRescale::end_of_step()
 {
   double t_current = temperature->compute_scalar();
+
+  // there is nothing to do, if there are no degrees of freedom
+
+  if (temperature->dof < 1) return;
+
+  // protect against division by zero.
+
   if (t_current == 0.0)
     error->all(FLERR,"Computed temperature for fix temp/rescale cannot be 0.0");
 

src/pair.h

@@ -188,7 +188,7 @@ class Pair : protected Pointers {
 
   // management of callbacks to be run from ev_tally()
 
- private:
+ protected:
   int num_tally_compute;
   class Compute **list_tally_compute;
  public: