git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13353 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-MISC/compute_temp_rotate.cpp

@@ -78,11 +78,9 @@ void ComputeTempRotate::setup()
 void ComputeTempRotate::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;
-  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;
 }
@@ -144,6 +142,8 @@ double ComputeTempRotate::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/compute.h

@@ -137,6 +137,7 @@ class Compute : protected Pointers {
  protected:
   int instance_me;             // which Compute class instantiation I am
 
+  double natoms_temp;          // # of atoms used for temperature calculation
   int extra_dof;               // extra DOF for temperature computes
   int fix_dof;                 // DOF due to fixes
   int dynamic;                 // recount atoms for temperature computes

src/compute_temp.cpp

@@ -61,11 +61,9 @@ void ComputeTemp::setup()
 void ComputeTemp::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;
-  //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;
 }
@@ -98,6 +96,8 @@ double ComputeTemp::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/compute_temp_chunk.cpp

@@ -288,10 +288,10 @@ double ComputeTempChunk::compute_scalar()
   MPI_Allreduce(&rcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world);
 
   double dof = nchunk*cdof + adof*allcount;
-  if (dof < 0.0 && allcount > 0.0)
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   double tfactor = 0.0;
   if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
+  if (dof < 0.0 && allcount > 0.0)
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }

src/compute_temp_com.cpp

@@ -70,11 +70,9 @@ void ComputeTempCOM::setup()
 void ComputeTempCOM::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;
-  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;
 }
@@ -113,6 +111,8 @@ double ComputeTempCOM::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/compute_temp_deform.cpp

@@ -96,11 +96,9 @@ void ComputeTempDeform::setup()
 void ComputeTempDeform::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;
-  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;
 }
@@ -150,6 +148,8 @@ double ComputeTempDeform::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/compute_temp_partial.cpp

@@ -74,9 +74,9 @@ void ComputeTempPartial::setup()
 void ComputeTempPartial::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
+  natoms_temp = group->count(igroup);
   int nper = xflag+yflag+zflag;
-  dof = nper * natoms;
+  dof = nper * natoms_temp;
   dof -= (1.0*nper/domain->dimension)*fix_dof + extra_dof;
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
@@ -119,7 +119,7 @@ double ComputeTempPartial::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
+  if (dof < 0.0 && natoms_temp > 0.0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;

src/compute_temp_profile.cpp

@@ -195,11 +195,9 @@ void ComputeTempProfile::setup()
 void ComputeTempProfile::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;
-  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;
 }
@@ -243,6 +241,8 @@ double ComputeTempProfile::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/compute_temp_ramp.cpp

@@ -126,11 +126,9 @@ void ComputeTempRamp::setup()
 void ComputeTempRamp::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;
-  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;
 }
@@ -172,6 +170,8 @@ double ComputeTempRamp::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/compute_temp_region.cpp

@@ -136,6 +136,8 @@ double ComputeTempRegion::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");
   if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
   else scalar = 0.0;
   return scalar;

src/compute_temp_sphere.cpp

@@ -125,7 +125,7 @@ void ComputeTempSphere::dof_compute()
   int count,count_all;
 
   adjust_dof_fix();
-  double natoms = group->count(igroup);
+  natoms_temp = group->count(igroup);
 
   // 6 or 3 dof for extended/point particles for 3d
   // 3 or 2 dof for extended/point particles for 2d
@@ -166,7 +166,7 @@ void ComputeTempSphere::dof_compute()
   // 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;
@@ -206,8 +206,6 @@ void ComputeTempSphere::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;
 }
@@ -252,6 +250,8 @@ double ComputeTempSphere::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;
 }