git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13348 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-MISC/compute_temp_rotate.cpp

@@ -79,9 +79,10 @@ void ComputeTempRotate::dof_compute()
 {
   adjust_dof_fix();
   double natoms = group->count(igroup);
-  int nper = domain->dimension;
-  dof = nper * natoms;
+  dof = domain->dimension * natoms;
   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;
 }
@@ -143,8 +144,6 @@ double ComputeTempRotate::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }