the INTEL package does not support pair_modify nofdotr

- no need to test for it
- add a check and report an error if the nofdotr setting is used

src/INTEL/pair_airebo_intel.cpp

@@ -292,6 +292,8 @@ void PairAIREBOIntel::compute(
   ev_init(eflag,vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   pvector[0] = pvector[1] = pvector[2] = 0.0;
 

src/INTEL/pair_buck_coul_cut_intel.cpp

@@ -77,6 +77,8 @@ void PairBuckCoulCutIntel::compute(int eflag, int vflag,
   ev_init(eflag,vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/INTEL/pair_buck_coul_long_intel.cpp

@@ -77,6 +77,8 @@ void PairBuckCoulLongIntel::compute(int eflag, int vflag,
   ev_init(eflag,vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/INTEL/pair_buck_intel.cpp

@@ -70,6 +70,8 @@ void PairBuckIntel::compute(int eflag, int vflag,
   ev_init(eflag,vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/INTEL/pair_dpd_intel.cpp

@@ -89,6 +89,8 @@ void PairDPDIntel::compute(int eflag, int vflag,
   ev_init(eflag, vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/INTEL/pair_eam_intel.cpp

@@ -82,6 +82,8 @@ void PairEAMIntel::compute(int eflag, int vflag,
   ev_init(eflag, vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/INTEL/pair_gayberne_intel.cpp

@@ -76,6 +76,8 @@ void PairGayBerneIntel::compute(int eflag, int vflag,
   ev_init(eflag, vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nall = atom->nlocal + atom->nghost;

src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp

@@ -73,6 +73,8 @@ void PairLJCharmmCoulCharmmIntel::compute(int eflag, int vflag,
   ev_init(eflag,vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/INTEL/pair_lj_charmm_coul_long_intel.cpp

@@ -77,6 +77,8 @@ void PairLJCharmmCoulLongIntel::compute(int eflag, int vflag,
   ev_init(eflag,vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/INTEL/pair_lj_cut_coul_long_intel.cpp

@@ -76,6 +76,8 @@ void PairLJCutCoulLongIntel::compute(int eflag, int vflag,
   ev_init(eflag,vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/INTEL/pair_lj_cut_intel.cpp

@@ -68,6 +68,8 @@ void PairLJCutIntel::compute(int eflag, int vflag,
   ev_init(eflag, vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/INTEL/pair_sw_intel.cpp

@@ -97,6 +97,8 @@ void PairSWIntel::compute(int eflag, int vflag,
   ev_init(eflag, vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

src/INTEL/pair_tersoff_intel.cpp

@@ -91,6 +91,8 @@ void PairTersoffIntel::compute(int eflag, int vflag,
   ev_init(eflag,vflag);
   if (vflag_atom)
     error->all(FLERR,"INTEL package does not support per-atom stress");
+  if (vflag && !vflag_fdotr)
+    error->all(FLERR,"INTEL package does not support pair_modify nofdotr");
 
   const int inum = list->inum;
   const int nthreads = comm->nthreads;

unittest/force-styles/test_pair_style.cpp

@@ -1093,42 +1093,6 @@ TEST(PairStyle, intel)
     EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
     if (print_stats) std::cerr << "run_energy  stats:" << stats << std::endl;
 
-    // pair styles sw and tersoff and airebo INTEL package variants require newton on,
-    // but that also requires fdotr for /intel
-    if ((test_config.pair_style != "sw") && (test_config.pair_style != "tersoff") &&
-        (test_config.pair_style != "rebo") && (test_config.pair_style != "airebo") &&
-        (test_config.pair_style != "airebo/morse")) {
-
-        if (!verbose) ::testing::internal::CaptureStdout();
-        restart_lammps(lmp, test_config, true, true);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        f   = lmp->atom->f;
-        tag = lmp->atom->tag;
-        stats.reset();
-        ASSERT_EQ(nlocal + 1, f_ref.size());
-        for (int i = 0; i < nlocal; ++i) {
-            EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, 5 * epsilon);
-            EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, 5 * epsilon);
-            EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, 5 * epsilon);
-        }
-        if (print_stats) std::cerr << "nofdotr_forces stats:" << stats << std::endl;
-
-        pair   = lmp->force->pair;
-        stress = pair->virial;
-        stats.reset();
-        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
-        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
-        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
-        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
-        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
-        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
-        if (print_stats) std::cerr << "nofdotr_stress stats:" << stats << std::endl;
-
-        stats.reset();
-        EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, 5 * epsilon);
-        EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, 5 * epsilon);
-        if (print_stats) std::cerr << "nofdotr_energy stats:" << stats << std::endl;
-    }
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();