git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13354 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/ASPHERE/compute_temp_asphere.cpp

@@ -147,7 +147,7 @@ void ComputeTempAsphere::dof_compute()
   // assume full rotation of extended particles
   // user should correct this via compute_modify if needed
 
-  double natoms = group->count(igroup);
+  natoms_temp = group->count(igroup);
   int nper;
   if (domain->dimension == 3) {
     if (mode == ALL) nper = 6;
@@ -156,12 +156,12 @@ void ComputeTempAsphere::dof_compute()
     if (mode == ALL) nper = 3;
     else nper = 1;
   }
-  dof = nper*natoms;
+  dof = nper*natoms_temp;
 
   // additional adjustments to dof
 
   if (tempbias == 1) {
-    if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms;
+    if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms_temp;
 
   } else if (tempbias == 2) {
     int *mask = atom->mask;
@@ -179,8 +179,6 @@ void ComputeTempAsphere::dof_compute()
   }
 
   dof -= extra_dof + fix_dof;
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -269,6 +267,8 @@ double ComputeTempAsphere::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic || tempbias == 2) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }

src/CORESHELL/compute_temp_cs.cpp

@@ -210,12 +210,10 @@ void ComputeTempCS::dof_compute()
 {
   adjust_dof_fix();
   int nper = domain->dimension;
-  double natoms = group->count(igroup);
+  natoms_temp = group->count(igroup);
-  dof = nper * natoms;
+  dof = nper * natoms_temp;
   dof -= nper * nshells;
   dof -= extra_dof + fix_dof;
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -258,6 +256,8 @@ double ComputeTempCS::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }

src/USER-EFF/compute_temp_deform_eff.cpp

@@ -101,8 +101,8 @@ void ComputeTempDeformEff::setup()
 void ComputeTempDeformEff::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
+  natoms_temp = group->count(igroup);
-  dof = domain->dimension * natoms;
+  dof = domain->dimension * natoms_temp;
   dof -= extra_dof + fix_dof;
 
   // just include nuclear dof
@@ -123,8 +123,6 @@ void ComputeTempDeformEff::dof_compute()
 
   dof -= domain->dimension * nelectrons;
 
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -176,6 +174,8 @@ double ComputeTempDeformEff::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }

src/USER-EFF/compute_temp_eff.cpp

@@ -67,8 +67,8 @@ void ComputeTempEff::setup()
 void ComputeTempEff::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
+  natoms_temp = group->count(igroup);
-  dof = domain->dimension * natoms;
+  dof = domain->dimension * natoms_temp;
   dof -= extra_dof + fix_dof;
 
   int *spin = atom->spin;
@@ -87,8 +87,6 @@ void ComputeTempEff::dof_compute()
 
   dof -= domain->dimension * nelectrons;
 
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -122,6 +120,8 @@ double ComputeTempEff::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }

src/USER-EFF/compute_temp_region_eff.cpp

@@ -148,6 +148,8 @@ double ComputeTempRegionEff::compute_scalar()
   tarray[1] = t;
   MPI_Allreduce(tarray,tarray_all,2,MPI_DOUBLE,MPI_SUM,world);
   dof = domain->dimension * tarray_all[0] - extra_dof;
+  if (dof < 0.0 && tarray_all[0] > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
 
   int one = 0;
   for (int i = 0; i < nlocal; i++)
@@ -155,7 +157,7 @@ double ComputeTempRegionEff::compute_scalar()
       if (abs(spin[i])==1) one++;
     }
 
-  if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
+  if (dof > 0.0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
   else scalar = 0.0;
   return scalar;
 }