error out when per-atom stress is requested

src/USER-INTEL/README

@@ -8,7 +8,7 @@
                    William McDoniel (RWTH Aachen University)
                    Rodrigo Canales (RWTH Aachen University)
                            Stan Moore (Sandia)
-		   Ahmed E. Ismail (RWTH Aachen University)
+                   Ahmed E. Ismail (RWTH Aachen University)
                    Paolo Bientinesi (RWTH Aachen University)
                           Anupama Kurpad (Intel)
                           Biswajit Mishra (Shell)
@@ -25,6 +25,12 @@ This package provides LAMMPS styles that:
 
 -----------------------------------------------------------------------------
 
+As of 2019/03/28 none of the styles provided in this package support
+tallying per-atom stresses. Any attempt to compute/access it will
+cause an error termination.
+
+-----------------------------------------------------------------------------
+
 For Intel server processors codenamed "Skylake", the following flags should
 be added or changed in the Makefile depending on the version:
 

src/USER-INTEL/pair_airebo_intel.cpp

@@ -293,6 +293,9 @@ void PairAIREBOIntel::compute(
     int eflag, int vflag, IntelBuffers<flt_t,acc_t> * buffers
 ) {
   ev_init(eflag,vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
+
   pvector[0] = pvector[1] = pvector[2] = 0.0;
 
   const int inum = list->inum;

src/USER-INTEL/pair_buck_coul_cut_intel.cpp

@@ -74,6 +74,8 @@ void PairBuckCoulCutIntel::compute(int eflag, int vflag,
                                    const ForceConst<flt_t> &fc)
 {
   ev_init(eflag,vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/USER-INTEL/pair_buck_coul_long_intel.cpp

@@ -74,6 +74,8 @@ void PairBuckCoulLongIntel::compute(int eflag, int vflag,
                                     const ForceConst<flt_t> &fc)
 {
   ev_init(eflag,vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/USER-INTEL/pair_buck_intel.cpp

@@ -67,6 +67,8 @@ void PairBuckIntel::compute(int eflag, int vflag,
                             const ForceConst<flt_t> &fc)
 {
   ev_init(eflag,vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/USER-INTEL/pair_dpd_intel.cpp

@@ -83,6 +83,8 @@ void PairDPDIntel::compute(int eflag, int vflag,
                            const ForceConst<flt_t> &fc)
 {
   ev_init(eflag, vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/USER-INTEL/pair_eam_intel.cpp

@@ -79,6 +79,8 @@ void PairEAMIntel::compute(int eflag, int vflag,
                            const ForceConst<flt_t> &fc)
 {
   ev_init(eflag, vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/USER-INTEL/pair_gayberne_intel.cpp

@@ -73,6 +73,8 @@ void PairGayBerneIntel::compute(int eflag, int vflag,
                                 const ForceConst<flt_t> &fc)
 {
   ev_init(eflag, vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nall = atom->nlocal + atom->nghost;

src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp

@@ -67,6 +67,8 @@ void PairLJCharmmCoulCharmmIntel::compute(int eflag, int vflag,
                                         const ForceConst<flt_t> &fc)
 {
   ev_init(eflag,vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp

@@ -71,6 +71,8 @@ void PairLJCharmmCoulLongIntel::compute(int eflag, int vflag,
                                         const ForceConst<flt_t> &fc)
 {
   ev_init(eflag,vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp

@@ -72,6 +72,8 @@ void PairLJCutCoulLongIntel::compute(int eflag, int vflag,
                                      const ForceConst<flt_t> &fc)
 {
   ev_init(eflag,vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/USER-INTEL/pair_lj_cut_intel.cpp

@@ -63,6 +63,8 @@ void PairLJCutIntel::compute(int eflag, int vflag,
                              const ForceConst<flt_t> &fc)
 {
   ev_init(eflag, vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/USER-INTEL/pair_rebo_intel.cpp

@@ -28,7 +28,7 @@ PairREBOIntel::PairREBOIntel(LAMMPS *lmp) : PairAIREBOIntel(lmp) {}
    global settings
 ------------------------------------------------------------------------- */
 
-void PairREBOIntel::settings(int narg, char **/*arg*/)
+void PairREBOIntel::settings(int narg, char ** /* arg */)
 {
   if (narg != 0) error->all(FLERR,"Illegal pair_style command");
 

src/USER-INTEL/pair_sw_intel.cpp

@@ -96,6 +96,8 @@ void PairSWIntel::compute(int eflag, int vflag,
                           const ForceConst<flt_t> &fc)
 {
   ev_init(eflag, vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/USER-INTEL/pair_tersoff_intel.cpp

@@ -108,6 +108,8 @@ void PairTersoffIntel::compute(int eflag, int vflag,
                                      const ForceConst<flt_t> &fc)
 {
   ev_init(eflag,vflag);
+  if (vflag_atom)
+    error->all(FLERR,"USER-INTEL package does not support per-atom stress");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;