consistently print error when box has changed to triclinic without redefining kspace style

src/INTEL/pppm_disp_intel.cpp

@@ -124,8 +124,7 @@ void PPPMDispIntel::init()
 
   _use_lrt = fix->lrt();
   if (_use_lrt)
-    error->all(FLERR,
+    error->all(FLERR, "LRT mode is currently not supported for pppm/disp/intel");
-               "LRT mode is currently not supported for pppm/disp/intel");
 
 
   // For vectorization, we need some padding in the end
@@ -142,19 +141,15 @@ void PPPMDispIntel::init()
   if (_use_table) {
     rho_points = 5000;
     memory->destroy(rho_lookup);
-    memory->create(rho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+    memory->create(rho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:rho_lookup");
-                   "pppmdispintel:rho_lookup");
     memory->destroy(rho6_lookup);
-    memory->create(rho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+    memory->create(rho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:rho6_lookup");
-                   "pppmdispintel:rho6_lookup");
 
     if (differentiation_flag == 1) {
       memory->destroy(drho_lookup);
-      memory->create(drho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+      memory->create(drho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:drho_lookup");
-                     "pppmdispintel:drho_lookup");
       memory->destroy(drho6_lookup);
-      memory->create(drho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+      memory->create(drho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:drho6_lookup");
-                     "pppmdispintel:drho6_lookup");
     }
     precompute_rho();
   }

src/KOKKOS/pppm_kokkos.cpp

@@ -138,7 +138,7 @@ PPPMKokkos<DeviceType>::~PPPMKokkos()
 template<class DeviceType>
 void PPPMKokkos<DeviceType>::init()
 {
-  if (me == 0) utils::logmesg(lmp,"PPPM initialization ...\n");
+  if (me == 0) utils::logmesg(lmp,"PPPM Kokkos initialization ...\n");
 
   // error check
 
@@ -146,6 +146,10 @@ void PPPMKokkos<DeviceType>::init()
     error->all(FLERR,"Cannot (yet) use PPPM Kokkos with 'kspace_modify diff ad'");
 
   triclinic_check();
+
+  if (triclinic != domain->triclinic)
+    error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
+
   if (domain->triclinic && slabflag)
     error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and slab correction");
   if (domain->dimension == 2)

src/KSPACE/pppm_disp.cpp

@@ -242,12 +242,12 @@ void PPPMDisp::settings(int narg, char **arg)
 
 PPPMDisp::~PPPMDisp()
 {
-  delete [] factors;
+  delete[] factors;
-  delete [] B;
+  delete[] B;
   B = nullptr;
-  delete [] cii;
+  delete[] cii;
   cii = nullptr;
-  delete [] csumi;
+  delete[] csumi;
   csumi = nullptr;
   PPPMDisp::deallocate();
   PPPMDisp::deallocate_peratom();
@@ -268,6 +268,9 @@ void PPPMDisp::init()
 
   triclinic_check();
 
+  if (triclinic != domain->triclinic)
+    error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
+
   if (domain->dimension == 2)
     error->all(FLERR,"Cannot use PPPMDisp with 2d simulation");
   if (comm->style != Comm::BRICK)
@@ -1277,7 +1280,7 @@ void PPPMDisp::init_coeffs()
   int n = atom->ntypes;
   int converged;
 
-  delete [] B;
+  delete[] B;
   B = nullptr;
 
   // no mixing rule or arithmetic
@@ -3352,10 +3355,10 @@ void PPPMDisp::calc_csum()
   int ntypes = atom->ntypes;
   int i,j,k;
 
-  delete [] cii;
+  delete[] cii;
   cii = new double[ntypes+1];
   for (i = 0; i<=ntypes; i++) cii[i] = 0.0;
-  delete [] csumi;
+  delete[] csumi;
   csumi = new double[ntypes+1];
   for (i = 0; i<=ntypes; i++) csumi[i] = 0.0;
   int *neach = new int[ntypes+1];
@@ -3447,8 +3450,8 @@ void PPPMDisp::calc_csum()
     }
   }
 
-  delete [] neach;
+  delete[] neach;
-  delete [] neach_all;
+  delete[] neach_all;
 }
 
 /* ----------------------------------------------------------------------
@@ -6538,9 +6541,9 @@ void PPPMDisp::fieldforce_none_ik()
     }
   }
 
-  delete [] ekx;
+  delete[] ekx;
-  delete [] eky;
+  delete[] eky;
-  delete [] ekz;
+  delete[] ekz;
 }
 
 /* ----------------------------------------------------------------------
@@ -6660,9 +6663,9 @@ void PPPMDisp::fieldforce_none_ad()
     }
   }
 
-  delete [] ekx;
+  delete[] ekx;
-  delete [] eky;
+  delete[] eky;
-  delete [] ekz;
+  delete[] ekz;
 }
 
 /* ----------------------------------------------------------------------
@@ -6756,13 +6759,13 @@ void PPPMDisp::fieldforce_none_peratom()
     }
   }
 
-  delete [] u_pa;
+  delete[] u_pa;
-  delete [] v0;
+  delete[] v0;
-  delete [] v1;
+  delete[] v1;
-  delete [] v2;
+  delete[] v2;
-  delete [] v3;
+  delete[] v3;
-  delete [] v4;
+  delete[] v4;
-  delete [] v5;
+  delete[] v5;
 }
 
 /* ----------------------------------------------------------------------