add explanations for "before/after simulation box is defined" errors

doc/src/Errors_details.rst

@@ -912,3 +912,29 @@ typically happens when there are multiple fix commands that advance atom
 positions with overlapping groups.  Also, for some fix styles it is not
 immediately obvious that they include time integration.  Please check
 the documentation carefully.
+
+.. _err0033:
+
+XXX command before simulation box is defined
+--------------------------------------------
+
+This error happens, when trying to excute a LAMMPS command that requires
+information about the system dimensions, or the number atom, bond,
+angle, dihedral, or improper types, or the number of atoms or similar
+data that is only available *after* the simulation box has been created.
+See the paragraph on :ref:`errors before or after the simulation box is
+created <hint12>` for additional information.
+
+.. _err0034:
+
+XXX command after simulation box is defined
+--------------------------------------------
+
+This error happens, when trying to excute a LAMMPS command that that
+changes a global setting that will be locked in when the simulation box
+is created (for instance defining the :doc:`atom style <atom_style>`,
+:doc:`dimension <dimension>`, :doc:`newton <newton>`, or :doc:`units
+<units>` setting).  These settings may only be changed *before* the
+simulation box has been created.  See the paragraph on :ref:`errors
+before or after the simulation box is created <hint12>` for additional
+information.

src/DIELECTRIC/pppm_dielectric.cpp

@@ -306,10 +306,10 @@ void PPPMDielectric::qsum_qsq(int warning_flag)
   // so issue warning or error
 
   if (fabs(qsum) > SMALL) {
-    std::string message = fmt::format("System is not charge neutral, net "
-                                      "charge = {:.8}",qsum);
-    if (!warn_nonneutral) error->all(FLERR,message + utils::errorurl(29));
-    if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message + utils::errorurl(29));
+    std::string message = fmt::format("System is not charge neutral, net charge = {:.8}{}",
+                                      qsum, utils::errorurl(29));
+    if (!warn_nonneutral) error->all(FLERR,message);
+    if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message);
     warn_nonneutral = 2;
   }
 }

src/DIELECTRIC/pppm_disp_dielectric.cpp

@@ -580,10 +580,10 @@ void PPPMDispDielectric::qsum_qsq(int warning_flag)
   // so issue warning or error
 
   if (fabs(qsum) > SMALL) {
-    std::string message = fmt::format("System is not charge neutral, net "
-                                      "charge = {:.8}",qsum);
-    if (!warn_nonneutral) error->all(FLERR,message + utils::errorurl(29));
-    if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message + utils::errorurl(29));
+    std::string message = fmt::format("System is not charge neutral, net charge = {:.8}{}",
+                                      qsum, utils::errorurl(29));
+    if (!warn_nonneutral) error->all(FLERR,message);
+    if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message);
     warn_nonneutral = 2;
   }
 }

src/KIM/kim_init.cpp

@@ -86,7 +86,7 @@ void KimInit::command(int narg, char **arg)
   if ((narg < 2) || (narg > 3)) error->all(FLERR, "Illegal 'kim init' command");
 
   if (domain->box_exist)
-    error->all(FLERR, "Must use 'kim init' command before simulation box is defined");
+    error->all(FLERR, "Must use 'kim init' command before simulation box is defined" + utils::errorurl(33));
 
   char *model_name = utils::strdup(arg[0]);
   char *user_units = utils::strdup(arg[1]);

src/PHONON/dynamical_matrix.cpp

@@ -112,7 +112,7 @@ void DynamicalMatrix::command(int narg, char **arg)
   MPI_Comm_rank(world,&me);
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"Dynamical_matrix command before simulation box is defined");
+    error->all(FLERR,"Dynamical_matrix command before simulation box is defined" + utils::errorurl(33));
   if (narg < 2) error->all(FLERR,"Illegal dynamical_matrix command");
 
   lmp->init();

src/PHONON/third_order.cpp

@@ -118,7 +118,7 @@ void ThirdOrder::command(int narg, char **arg)
   MPI_Comm_rank(world,&me);
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"third_order command before simulation box is defined");
+    error->all(FLERR,"third_order command before simulation box is defined" + utils::errorurl(33));
   if (narg < 2) error->all(FLERR,"Illegal third_order command");
 
   // request a full neighbor list for use by this command

src/QEQ/fix_qeq.cpp

@@ -336,7 +336,8 @@ void FixQEq::init()
   MPI_Allreduce(&qsum_local,&qsum,1,MPI_DOUBLE,MPI_SUM,world);
 
   if ((comm->me == 0) && (fabs(qsum) > QSUMSMALL))
-    error->warning(FLERR,"Fix {} group is not charge neutral, net charge = {:.8}", style, qsum);
+    error->warning(FLERR,"Fix {} group is not charge neutral, net charge = {:.8}{}",
+                   style, qsum, utils::errorurl(29));
 }
 
 /* ---------------------------------------------------------------------- */

src/REPLICA/hyper.cpp

@@ -52,7 +52,7 @@ void Hyper::command(int narg, char **arg)
   // error checks
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"Hyper command before simulation box is defined");
+    error->all(FLERR,"Hyper command before simulation box is defined" + utils::errorurl(33));
 
   if (narg < 4) error->all(FLERR,"Illegal hyper command");
 

src/REPLICA/neb.cpp

@@ -113,7 +113,7 @@ NEB::~NEB()
 void NEB::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->universe_all(FLERR, "NEB command before simulation box is defined");
+    error->universe_all(FLERR, "NEB command before simulation box is defined" + utils::errorurl(33));
 
   if (narg < 6) error->universe_all(FLERR, "Illegal NEB command: missing argument(s)");
 

src/REPLICA/prd.cpp

@@ -60,7 +60,7 @@ void PRD::command(int narg, char **arg)
   // error checks
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"PRD command before simulation box is defined");
+    error->all(FLERR,"PRD command before simulation box is defined" + utils::errorurl(33));
   if (universe->nworlds != universe->nprocs &&
       atom->map_style == Atom::MAP_NONE)
     error->all(FLERR,"Cannot use PRD with multi-processor replicas "

src/REPLICA/tad.cpp

@@ -74,7 +74,7 @@ void TAD::command(int narg, char **arg)
   // error checks
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"Tad command before simulation box is defined");
+    error->all(FLERR,"Tad command before simulation box is defined" + utils::errorurl(33));
   if (universe->nworlds == 1)
     error->all(FLERR,"Cannot use TAD with a single replica for NEB");
   if (universe->nworlds != universe->nprocs)

src/REPLICA/temper.cpp

@@ -64,7 +64,7 @@ void Temper::command(int narg, char **arg)
   if (universe->nworlds == 1)
     error->universe_all(FLERR,"More than one processor partition required for temper command");
   if (domain->box_exist == 0)
-    error->universe_all(FLERR,"Temper command before simulation box is defined");
+    error->universe_all(FLERR,"Temper command before simulation box is defined" + utils::errorurl(33));
   if (narg != 6 && narg != 7) error->universe_all(FLERR,"Illegal temper command");
 
   int nsteps = utils::inumeric(FLERR,arg[0],false,lmp);

src/REPLICA/temper_grem.cpp

@@ -66,7 +66,7 @@ void TemperGrem::command(int narg, char **arg)
   if (universe->nworlds == 1)
     error->universe_all(FLERR,"More than one processor partition required for temper/grem command");
   if (domain->box_exist == 0)
-    error->universe_all(FLERR,"Temper/grem command before simulation box is defined");
+    error->universe_all(FLERR,"Temper/grem command before simulation box is defined" + utils::errorurl(33));
   if (narg != 7 && narg != 8) error->universe_all(FLERR,"Illegal temper/grem command");
 
   int nsteps = utils::inumeric(FLERR,arg[0],false,lmp);

src/REPLICA/temper_npt.cpp

@@ -66,7 +66,7 @@ void TemperNPT::command(int narg, char **arg)
   if (universe->nworlds == 1)
     error->universe_all(FLERR,"More than one processor partition required for temper/npt command");
   if (domain->box_exist == 0)
-    error->universe_all(FLERR,"Temper/npt command before simulation box is defined");
+    error->universe_all(FLERR,"Temper/npt command before simulation box is defined" + utils::errorurl(33));
   if (narg != 7 && narg != 8) error->universe_all(FLERR,"Illegal temper/npt command");
 
   int nsteps = utils::inumeric(FLERR,arg[0],false,lmp);

src/SPIN/neb_spin.cpp

@@ -95,7 +95,7 @@ NEBSpin::~NEBSpin()
 void NEBSpin::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"NEBSpin command before simulation box is defined");
+    error->all(FLERR,"NEBSpin command before simulation box is defined" + utils::errorurl(33));
 
   if (narg < 6) error->universe_all(FLERR,"Illegal NEBSpin command");
 

src/angle_write.cpp

@@ -43,11 +43,11 @@ void AngleWrite::command(int narg, char **arg)
   // sanity checks
 
   if (domain->box_exist == 0)
-    error->all(FLERR, "Angle_write command before simulation box is defined");
+    error->all(FLERR, "Angle_write command before simulation box is defined" + utils::errorurl(33));
   if (atom->avec->angles_allow == 0)
     error->all(FLERR, "Angle_write command when no angles allowed");
   auto angle = force->angle;
-  if (angle == nullptr) error->all(FLERR, "Angle_write command before an angle_style is defined");
+  if (angle == nullptr) error->all(FLERR, "Angle_write command before an angle_style is defined" + utils::errorurl(33));
   if (angle && (force->angle->writedata == 0))
     error->all(FLERR, "Angle style must support writing coeffs to data file for angle_write");
 

src/atom.cpp

@@ -836,13 +836,15 @@ void Atom::modify_params(int narg, char **arg)
     if (strcmp(arg[iarg],"id") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "atom_modify id", error);
       if (domain->box_exist)
-        error->all(FLERR, idx, "Atom_modify id command after simulation box is defined");
+        error->all(FLERR, idx, "Atom_modify id command after simulation box is defined"
+                   + utils::errorurl(34));
       tag_enable = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"map") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "atom_modify map", error);
       if (domain->box_exist)
-        error->all(FLERR, idx, "Atom_modify map command after simulation box is defined");
+        error->all(FLERR, idx, "Atom_modify map command after simulation box is defined"
+                   + utils::errorurl(34));
       if (strcmp(arg[iarg+1],"array") == 0) map_user = MAP_ARRAY;
       else if (strcmp(arg[iarg+1],"hash") == 0) map_user = MAP_HASH;
       else if (strcmp(arg[iarg+1],"yes") == 0) map_user = MAP_YES;

src/balance.cpp

@@ -113,7 +113,7 @@ Balance::~Balance()
 void Balance::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR, -1, "Balance command before simulation box is defined");
+    error->all(FLERR, -1, "Balance command before simulation box is defined" + utils::errorurl(33));
 
   if (comm->me == 0) utils::logmesg(lmp,"Balancing ...\n");
 

src/change_box.cpp

@@ -45,7 +45,7 @@ void ChangeBox::command(int narg, char **arg)
   int i;
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"Change_box command before simulation box is defined");
+    error->all(FLERR,"Change_box command before simulation box is defined" + utils::errorurl(33));
   if (narg < 2) utils::missing_cmd_args(FLERR, "change_box", error);
 
   if (comm->me == 0) utils::logmesg(lmp,"Changing box ...\n");

src/create_atoms.cpp

@@ -73,7 +73,7 @@ CreateAtoms::CreateAtoms(LAMMPS *lmp) : Command(lmp), basistype(nullptr) {}
 void CreateAtoms::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR, "Create_atoms command before simulation box is defined");
+    error->all(FLERR, "Create_atoms command before simulation box is defined" + utils::errorurl(33));
   if (modify->nfix_restart_peratom)
     error->all(FLERR, "Cannot create_atoms after reading restart file with per-atom info");
 

src/create_bonds.cpp

@@ -44,7 +44,7 @@ CreateBonds::CreateBonds(LAMMPS *lmp) : Command(lmp) {}
 void CreateBonds::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR, "Create_bonds command before simulation box is defined");
+    error->all(FLERR, "Create_bonds command before simulation box is defined" + utils::errorurl(33));
   if (atom->tag_enable == 0) error->all(FLERR, "Cannot use create_bonds unless atoms have IDs");
   if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR, "Cannot use create_bonds with non-molecular system");

src/create_box.cpp

@@ -38,7 +38,8 @@ void CreateBox::command(int narg, char **arg)
 {
   if (narg < 2) utils::missing_cmd_args(FLERR, "create_box", error);
 
-  if (domain->box_exist) error->all(FLERR, "Cannot create_box after simulation box is defined");
+  if (domain->box_exist)
+    error->all(FLERR, "Cannot create_box after simulation box is defined" + utils::errorurl(34));
   if (domain->dimension == 2 && domain->zperiodic == 0)
     error->all(FLERR, "Cannot run 2d simulation with nonperiodic Z dimension");
 

src/delete_atoms.cpp

@@ -52,7 +52,7 @@ DeleteAtoms::DeleteAtoms(LAMMPS *lmp) : Command(lmp) {}
 void DeleteAtoms::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR, "Delete_atoms command before simulation box is defined");
+    error->all(FLERR, "Delete_atoms command before simulation box is defined" + utils::errorurl(33));
   if (narg < 1) utils::missing_cmd_args(FLERR, "delete_atoms", error);
   if (atom->tag_enable == 0) error->all(FLERR, "Cannot use delete_atoms unless atoms have IDs");
 

src/delete_bonds.cpp

@@ -40,7 +40,7 @@ DeleteBonds::DeleteBonds(LAMMPS *lmp) : Command(lmp) {}
 void DeleteBonds::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Delete_bonds command before simulation box is defined");
+    error->all(FLERR,"Delete_bonds command before simulation box is defined" + utils::errorurl(33));
   if (atom->natoms == 0)
     error->all(FLERR,"Delete_bonds command with no atoms existing");
   if (atom->molecular != Atom::MOLECULAR)

src/dihedral_write.cpp

@@ -42,12 +42,12 @@ void DihedralWrite::command(int narg, char **arg)
   // sanity checks
 
   if (domain->box_exist == 0)
-    error->all(FLERR, "Dihedral_write command before simulation box is defined");
+    error->all(FLERR, "Dihedral_write command before simulation box is defined" + utils::errorurl(33));
   if (atom->avec->dihedrals_allow == 0)
     error->all(FLERR, "Dihedral_write command when no dihedrals allowed");
   auto dihedral = force->dihedral;
   if (dihedral == nullptr)
-    error->all(FLERR, "Dihedral_write command before an dihedral_style is defined");
+    error->all(FLERR, "Dihedral_write command before an dihedral_style is defined" + utils::errorurl(33));
   if (dihedral && (force->dihedral->writedata == 0))
     error->all(FLERR, "Dihedral style must support writing coeffs to data file for dihedral_write");
 

src/displace_atoms.cpp

@@ -63,7 +63,7 @@ void DisplaceAtoms::command(int narg, char **arg)
   int i;
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"Displace_atoms command before simulation box is defined");
+    error->all(FLERR,"Displace_atoms command before simulation box is defined" + utils::errorurl(33));
   if (narg < 2) error->all(FLERR,"Illegal displace_atoms command");
   if (modify->nfix_restart_peratom)
     error->all(FLERR,"Cannot displace_atoms after "

src/group.cpp

@@ -92,7 +92,7 @@ void Group::assign(int narg, char **arg)
 {
   int i;
 
-  if (domain->box_exist == 0) error->all(FLERR, "Group command before simulation box is defined");
+  if (domain->box_exist == 0) error->all(FLERR, "Group command before simulation box is defined" + utils::errorurl(33));
   if (narg < 2) utils::missing_cmd_args(FLERR, "group", error);
 
   // delete the group if not being used elsewhere

src/input.cpp

@@ -1347,7 +1347,7 @@ void Input::variable_command()
 void Input::angle_coeff()
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Angle_coeff command before simulation box is defined");
+    error->all(FLERR,"Angle_coeff command before simulation box is defined" + utils::errorurl(33));
   if (force->angle == nullptr)
     error->all(FLERR,"Angle_coeff command before angle_style is defined");
   if (atom->avec->angles_allow == 0)
@@ -1382,7 +1382,7 @@ void Input::atom_style()
 {
   if (narg < 1) utils::missing_cmd_args(FLERR, "atom_style", error);
   if (domain->box_exist)
-    error->all(FLERR,"Atom_style command after simulation box is defined");
+    error->all(FLERR,"Atom_style command after simulation box is defined" + utils::errorurl(34));
   atom->create_avec(arg[0],narg-1,&arg[1],1);
 }
 
@@ -1391,7 +1391,7 @@ void Input::atom_style()
 void Input::bond_coeff()
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Bond_coeff command before simulation box is defined");
+    error->all(FLERR,"Bond_coeff command before simulation box is defined" + utils::errorurl(33));
   if (force->bond == nullptr)
     error->all(FLERR,"Bond_coeff command before bond_style is defined");
   if (atom->avec->bonds_allow == 0)
@@ -1429,7 +1429,7 @@ void Input::bond_write()
 void Input::boundary()
 {
   if (domain->box_exist)
-    error->all(FLERR,"Boundary command after simulation box is defined");
+    error->all(FLERR,"Boundary command after simulation box is defined" + utils::errorurl(34));
   domain->set_boundary(narg,arg,0);
 }
 
@@ -1486,7 +1486,8 @@ void Input::dielectric()
 void Input::dihedral_coeff()
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Dihedral_coeff command before simulation box is defined");
+    error->all(FLERR,"Dihedral_coeff command before simulation box is defined"
+               + utils::errorurl(33));
   if (force->dihedral == nullptr)
     error->all(FLERR,"Dihedral_coeff command before dihedral_style is defined");
   if (atom->avec->dihedrals_allow == 0)
@@ -1514,7 +1515,7 @@ void Input::dimension()
 {
   if (narg != 1) error->all(FLERR, "Dimension command expects exactly 1 argument");
   if (domain->box_exist)
-    error->all(FLERR,"Dimension command after simulation box is defined");
+    error->all(FLERR,"Dimension command after simulation box is defined" + utils::errorurl(34));
   domain->dimension = utils::inumeric(FLERR,arg[0],false,lmp);
   if (domain->dimension != 2 && domain->dimension != 3)
     error->all(FLERR, "Invalid dimension argument: {}", arg[0]);
@@ -1565,7 +1566,7 @@ void Input::group_command()
 void Input::improper_coeff()
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Improper_coeff command before simulation box is defined");
+    error->all(FLERR,"Improper_coeff command before simulation box is defined" + utils::errorurl(33));
   if (force->improper == nullptr)
     error->all(FLERR,"Improper_coeff command before improper_style is defined");
   if (atom->avec->impropers_allow == 0)
@@ -1607,7 +1608,8 @@ void Input::kspace_style()
 
 void Input::labelmap()
 {
-  if (domain->box_exist == 0) error->all(FLERR,"Labelmap command before simulation box is defined");
+  if (domain->box_exist == 0)
+    error->all(FLERR,"Labelmap command before simulation box is defined" + utils::errorurl(33));
   if (!atom->labelmapflag) atom->add_label_map();
   atom->lmap->modify_lmap(narg,arg);
 }
@@ -1625,7 +1627,7 @@ void Input::mass()
 {
   if (narg != 2) error->all(FLERR,"Illegal mass command: expected 2 arguments but found {}", narg);
   if (domain->box_exist == 0)
-    error->all(FLERR,"Mass command before simulation box is defined");
+    error->all(FLERR,"Mass command before simulation box is defined" + utils::errorurl(33));
   atom->set_mass(FLERR,narg,arg);
 }
 
@@ -1641,7 +1643,7 @@ void Input::min_modify()
 void Input::min_style()
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Min_style command before simulation box is defined");
+    error->all(FLERR,"Min_style command before simulation box is defined" + utils::errorurl(33));
   update->create_minimize(narg,arg,1);
 }
 
@@ -1682,7 +1684,7 @@ void Input::newton()
   force->newton_pair = newton_pair;
 
   if (domain->box_exist && (newton_bond != force->newton_bond))
-    error->all(FLERR,"Newton bond change after simulation box is defined");
+    error->all(FLERR,"Newton bond change after simulation box is defined" + utils::errorurl(34));
   force->newton_bond = newton_bond;
 
   if (newton_pair || newton_bond) force->newton = 1;
@@ -1696,8 +1698,8 @@ void Input::newton()
 void Input::package()
 {
   if (domain->box_exist)
-    error->all(FLERR,"Package command after simulation box is defined");
-  if (narg < 1) error->all(FLERR,"Illegal package command");
+    error->all(FLERR,"Package command after simulation box is defined" + utils::errorurl(34));
+  if (narg < 1) utils::missing_cmd_args(FLERR, "package", error);
 
   // same checks for packages existing as in LAMMPS::post_create()
   // since can be invoked here by package command in input script
@@ -1739,7 +1741,7 @@ void Input::package()
 void Input::pair_coeff()
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Pair_coeff command before simulation box is defined");
+    error->all(FLERR,"Pair_coeff command before simulation box is defined" + utils::errorurl(33));
   if (force->pair == nullptr) error->all(FLERR,"Pair_coeff command without a pair style");
   if (narg < 2) utils::missing_cmd_args(FLERR,"pair_coeff", error);
   if (force->pair->one_coeff && ((strcmp(arg[0],"*") != 0) || (strcmp(arg[1],"*") != 0)))
@@ -1820,7 +1822,7 @@ void Input::pair_write()
 void Input::processors()
 {
   if (domain->box_exist)
-    error->all(FLERR,"Processors command after simulation box is defined");
+    error->all(FLERR,"Processors command after simulation box is defined" + utils::errorurl(34));
   comm->set_processors(narg,arg);
 }
 
@@ -1850,7 +1852,7 @@ void Input::restart()
 void Input::run_style()
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Run_style command before simulation box is defined");
+    error->all(FLERR,"Run_style command before simulation box is defined" + utils::errorurl(33));
   update->create_integrate(narg,arg,1);
 }
 
@@ -2002,7 +2004,7 @@ void Input::units()
 {
   if (narg != 1) error->all(FLERR,"Illegal units command: expected 1 argument but found {}", narg);
   if (domain->box_exist)
-    error->all(FLERR,"Units command after simulation box is defined");
+    error->all(FLERR,"Units command after simulation box is defined" + utils::errorurl(34));
   update->set_units(arg[0]);
 }
 

src/kspace.cpp

@@ -321,10 +321,10 @@ void KSpace::qsum_qsq(int warning_flag)
   // so issue warning or error
 
   if (fabs(qsum) > SMALL) {
-    std::string message = fmt::format("System is not charge neutral, net "
-                                      "charge = {:.8}",qsum);
-    if (!warn_nonneutral) error->all(FLERR,message + utils::errorurl(29));
-    if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message + utils::errorurl(29));
+    std::string message = fmt::format("System is not charge neutral, net charge = {:.8}{}",
+                                      qsum, utils::errorurl(29));
+    if (!warn_nonneutral) error->all(FLERR,message);
+    if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message);
     warn_nonneutral = 2;
   }
 }

src/label_map.cpp

@@ -254,7 +254,7 @@ int LabelMap::find_or_create(const std::string &mylabel, std::vector<std::string
 
   // if label cannot be found or created, need more space reserved
 
-  error->all(FLERR, "Topology type exceeds system topology type");
+  error->all(FLERR, "Topology type exceeds system topology type" + utils::errorurl(25));
 
   // never reaches here, just to prevent compiler warning
 

src/minimize.cpp

@@ -35,7 +35,7 @@ void Minimize::command(int narg, char **arg)
     error->all(FLERR, "Illegal minimize command: expected 4 arguments but found {}", narg);
 
   if (domain->box_exist == 0)
-    error->all(FLERR, "Minimize command before simulation box is defined");
+    error->all(FLERR, "Minimize command before simulation box is defined" + utils::errorurl(33));
 
   // ignore minimize command, if walltime limit was already reached
   if (timer->is_timeout()) return;

src/output.cpp

@@ -896,7 +896,7 @@ void Output::create_thermo(int narg, char **arg)
   // don't allow this so that dipole style can safely allocate inertia vector
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"Thermo_style command before simulation box is defined");
+    error->all(FLERR,"Thermo_style command before simulation box is defined" + utils::errorurl(33));
 
   // warn if previous thermo had been modified via thermo_modify command
 

src/read_data.cpp

@@ -339,9 +339,11 @@ void ReadData::command(int narg, char **arg)
                "Reading a data file with shrinkwrap boundaries is not "
                "compatible with a MSM KSpace style");
   if (domain->box_exist && !addflag)
-    error->all(FLERR, "Cannot use read_data without add keyword after simulation box is defined");
+    error->all(FLERR, "Cannot use read_data without add keyword after simulation box is defined"
+               + utils::errorurl(34));
   if (!domain->box_exist && addflag)
-    error->all(FLERR, "Cannot use read_data add before simulation box is defined");
+    error->all(FLERR, "Cannot use read_data add before simulation box is defined"
+               + utils::errorurl(33));
   if (offsetflag) {
     if (addflag == NONE) {
       error->all(FLERR, "Cannot use read_data offset without add keyword");

src/read_dump.cpp

@@ -80,7 +80,7 @@ ReadDump::~ReadDump()
 void ReadDump::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Read_dump command before simulation box is defined");
+    error->all(FLERR,"Read_dump command before simulation box is defined" + utils::errorurl(33));
 
   if (narg < 2) utils::missing_cmd_args(FLERR, "read_dump", error);
 

src/read_restart.cpp

@@ -52,7 +52,7 @@ void ReadRestart::command(int narg, char **arg)
   if (narg != 1 && narg != 2) error->all(FLERR,"Illegal read_restart command");
 
   if (domain->box_exist)
-    error->all(FLERR,"Cannot read_restart after simulation box is defined");
+    error->all(FLERR,"Cannot read_restart after simulation box is defined" + utils::errorurl(34));
 
   MPI_Barrier(world);
   double time1 = platform::walltime();

src/replicate.cpp

@@ -52,7 +52,7 @@ void Replicate::command(int narg, char **arg)
   int i,n;
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"Replicate command before simulation box is defined");
+    error->all(FLERR,"Replicate command before simulation box is defined" + utils::errorurl(33));
 
   if (narg < 3 || narg > 4) error->all(FLERR,"Illegal replicate command");
 

src/rerun.cpp

@@ -41,7 +41,7 @@ Rerun::Rerun(LAMMPS *lmp) : Command(lmp) {}
 void Rerun::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Rerun command before simulation box is defined");
+    error->all(FLERR,"Rerun command before simulation box is defined" + utils::errorurl(33));
 
   if (narg < 2) error->all(FLERR,"Illegal rerun command");
 

src/reset_atoms_id.cpp

@@ -53,7 +53,7 @@ ResetAtomsID::ResetAtomsID(LAMMPS *lmp) : Command(lmp)
 void ResetAtomsID::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR, "Reset_atoms id command before simulation box is defined");
+    error->all(FLERR, "Reset_atoms id command before simulation box is defined" + utils::errorurl(33));
   if (atom->tag_enable == 0) error->all(FLERR, "Cannot use reset_atoms id unless atoms have IDs");
 
   for (const auto &ifix : modify->get_fix_list())

src/reset_atoms_image.cpp

@@ -39,7 +39,7 @@ ResetAtomsImage::ResetAtomsImage(LAMMPS *lmp) : Command(lmp) {}
 void ResetAtomsImage::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR, "Reset_atoms image command before simulation box is defined");
+    error->all(FLERR, "Reset_atoms image command before simulation box is defined" + utils::errorurl(33));
   if (atom->tag_enable == 0)
     error->all(FLERR, "Cannot use reset_atoms image unless atoms have IDs");
   if (atom->avec->bonds_allow == 0)

src/reset_atoms_mol.cpp

@@ -61,7 +61,7 @@ ResetAtomsMol::~ResetAtomsMol()
 void ResetAtomsMol::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR, "Reset_atoms mol command before simulation box is defined");
+    error->all(FLERR, "Reset_atoms mol command before simulation box is defined" + utils::errorurl(33));
   if (atom->tag_enable == 0) error->all(FLERR, "Cannot use reset_atoms mol unless atoms have IDs");
   if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR, "Can only use reset_atoms mol on molecular systems");

src/run.cpp

@@ -39,7 +39,7 @@ void Run::command(int narg, char **arg)
   if (narg < 1) utils::missing_cmd_args(FLERR, "run", error);
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"Run command before simulation box is defined");
+    error->all(FLERR,"Run command before simulation box is defined" + utils::errorurl(33));
 
   // ignore run command, if walltime limit was already reached
 

src/velocity.cpp

@@ -51,7 +51,7 @@ void Velocity::command(int narg, char **arg)
   if (narg < 2) utils::missing_cmd_args(FLERR, "velocity", error);
 
   if (domain->box_exist == 0)
-    error->all(FLERR,"Velocity command before simulation box is defined");
+    error->all(FLERR,"Velocity command before simulation box is defined" + utils::errorurl(33));
   if (atom->natoms == 0)
     error->all(FLERR,"Velocity command with no atoms existing");
 

src/write_coeff.cpp

@@ -39,7 +39,7 @@ static constexpr int BUF_SIZE = 256;
 void WriteCoeff::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR, "Write_coeff command before simulation box is defined");
+    error->all(FLERR, "Write_coeff command before simulation box is defined" + utils::errorurl(33));
 
   if (narg != 1) utils::missing_cmd_args(FLERR, "write_coeff", error);
 

src/write_data.cpp

@@ -51,7 +51,7 @@ WriteData::WriteData(LAMMPS *lmp) : Command(lmp) {}
 void WriteData::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Write_data command before simulation box is defined");
+    error->all(FLERR,"Write_data command before simulation box is defined" + utils::errorurl(33));
 
   if (narg < 1) utils::missing_cmd_args(FLERR, "write_data", error);
 

src/write_restart.cpp

@@ -59,7 +59,7 @@ WriteRestart::WriteRestart(LAMMPS *lmp) : Command(lmp)
 void WriteRestart::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Write_restart command before simulation box is defined");
+    error->all(FLERR,"Write_restart command before simulation box is defined" + utils::errorurl(33));
   if (narg < 1) utils::missing_cmd_args(FLERR, "write_restart", error);
 
   // if filename contains a "*", replace with current timestep