make certain that the vector storage and the size_vector variable are consistent in computes

src/ASPHERE/compute_temp_asphere.cpp

@@ -78,7 +78,7 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS *lmp, int narg, char **arg) :
 
   if (mode == ROTATE) extra_dof = 0;
 
-  vector = new double[6];
+  vector = new double[size_vector];
 
 }
 

src/BODY/compute_temp_body.cpp

@@ -71,7 +71,7 @@ ComputeTempBody::ComputeTempBody(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute temp/body command");
   }
 
-  vector = new double[6];
+  vector = new double[size_vector];
 
 }
 

src/CORESHELL/compute_temp_cs.cpp

@@ -101,7 +101,7 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
 
   // allocate memory
 
-  vector = new double[6];
+  vector = new double[size_vector];
   maxatom = 0;
   vint = NULL;
 

src/SPIN/compute_spin.cpp

@@ -149,6 +149,6 @@ void ComputeSpin::compute_vector()
 
 void ComputeSpin::allocate()
 {
-  memory->create(vector,6,"compute/spin:vector");
+  memory->create(vector,size_vector,"compute/spin:vector");
 }
 

src/USER-BOCS/compute_pressure_bocs.cpp

@@ -106,9 +106,9 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) :
 
   if (keflag && id_temp == NULL)
     error->all(FLERR,"Compute pressure/bocs requires temperature ID "
-	       "to include kinetic energy");
+               "to include kinetic energy");
 
-  vector = new double[6];
+  vector = new double[size_vector];
   nvirial = 0;
   vptr = NULL;
 }
@@ -365,7 +365,7 @@ void ComputePressureBocs::compute_vector()
 
   if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
     error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
-	       "tensor components with kspace_style msm");
+               "tensor components with kspace_style msm");
 
   // invoke temperature if it hasn't been already
 

src/USER-DRUDE/compute_temp_drude.cpp

@@ -46,7 +46,7 @@ ComputeTempDrude::ComputeTempDrude(LAMMPS *lmp, int narg, char **arg) :
   extlist[2] = extlist[3] = extlist[4] = extlist[5] = 1;
   tempflag = 0; // because does not compute a single temperature (scalar and vector)
 
-  vector = new double[6];
+  vector = new double[size_vector];
   fix_drude = NULL;
   id_temp = NULL;
   temperature = NULL;

src/USER-EFF/compute_temp_deform_eff.cpp

@@ -54,7 +54,7 @@ ComputeTempDeformEff::ComputeTempDeformEff(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/USER-EFF/compute_temp_region_eff.cpp

@@ -58,7 +58,7 @@ ComputeTempRegionEff::ComputeTempRegionEff(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/USER-FEP/compute_fep.cpp

@@ -53,7 +53,7 @@ ComputeFEP::ComputeFEP(LAMMPS *lmp, int narg, char **arg) :
   size_vector = 3;
   extvector = 0;
 
-  vector = new double[3];
+  vector = new double[size_vector];
 
   fepinitflag = 0;    // avoid init to run entirely when called by write_data
 

src/USER-MISC/compute_temp_rotate.cpp

@@ -46,7 +46,7 @@ ComputeTempRotate::ComputeTempRotate(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_com.cpp

@@ -29,7 +29,7 @@ ComputeCOM::ComputeCOM(LAMMPS *lmp, int narg, char **arg) :
   size_vector = 3;
   extvector = 0;
 
-  vector = new double[3];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_group_group.cpp

@@ -105,7 +105,7 @@ ComputeGroupGroup::ComputeGroupGroup(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute group/group command");
   }
 
-  vector = new double[3];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_gyration.cpp

@@ -33,7 +33,7 @@ ComputeGyration::ComputeGyration(LAMMPS *lmp, int narg, char **arg) :
   extscalar = 0;
   extvector = 0;
 
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_heat_flux.cpp

@@ -70,7 +70,7 @@ ComputeHeatFlux::ComputeHeatFlux(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,
                "Compute heat/flux compute ID does not compute stress/atom");
 
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_msd.cpp

@@ -115,7 +115,7 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
 
   // displacement vector
 
-  vector = new double[4];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_pressure.cpp

@@ -101,7 +101,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Compute pressure requires temperature ID "
                "to include kinetic energy");
 
-  vector = new double[6];
+  vector = new double[size_vector];
   nvirial = 0;
   vptr = NULL;
 }

src/compute_temp.cpp

@@ -37,7 +37,7 @@ ComputeTemp::ComputeTemp(LAMMPS *lmp, int narg, char **arg) :
   extvector = 1;
   tempflag = 1;
 
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_temp_chunk.cpp

@@ -125,7 +125,7 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // vector data
 
-  vector = new double[6];
+  vector = new double[size_vector];
 
   // chunk-based data
 

src/compute_temp_com.cpp

@@ -39,7 +39,7 @@ ComputeTempCOM::ComputeTempCOM(LAMMPS *lmp, int narg, char **arg) :
   tempflag = 1;
   tempbias = 1;
 
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_temp_deform.cpp

@@ -48,7 +48,7 @@ ComputeTempDeform::ComputeTempDeform(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_temp_partial.cpp

@@ -49,7 +49,7 @@ ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_temp_ramp.cpp

@@ -101,7 +101,7 @@ ComputeTempRamp::ComputeTempRamp(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_temp_region.cpp

@@ -49,7 +49,7 @@ ComputeTempRegion::ComputeTempRegion(LAMMPS *lmp, int narg, char **arg) :
 
   maxbias = 0;
   vbiasall = NULL;
-  vector = new double[6];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_temp_sphere.cpp

@@ -72,7 +72,7 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) :
 
   if (mode == ROTATE) extra_dof = 0;
 
-  vector = new double[6];
+  vector = new double[size_vector];
 
   // error checks
 

src/compute_vacf.cpp

@@ -75,7 +75,7 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
 
   // displacement vector
 
-  vector = new double[4];
+  vector = new double[size_vector];
 }
 
 /* ---------------------------------------------------------------------- */