implement "thermo_modify warn" to control amount of warnings

doc/src/thermo_modify.rst

@@ -11,12 +11,13 @@ Syntax
    thermo_modify keyword value ...
 
 * one or more keyword/value pairs may be listed
-* keyword = *lost* or *lost/bond* or *norm* or *flush* or *line* or *format* or *temp* or *press*
+* keyword = *lost* or *lost/bond* or *warn* or *norm* or *flush* or *line* or *format* or *temp* or *press*
 
   .. parsed-literal::
 
        *lost* value = *error* or *warn* or *ignore*
        *lost/bond* value = *error* or *warn* or *ignore*
+       *warn* value = *ignore* or *reset* or *default* or a number
        *norm* value = *yes* or *no*
        *flush* value = *yes* or *no*
        *line* value = *one* or *multi*
@@ -75,6 +76,23 @@ are drifting out of the box through a fixed boundary condition (see
 the :doc:`boundary <boundary>` command).  In this case one atom may be
 deleted before the rest of the molecule is, on a later timestep.
 
+The *warn* keyword determines whether LAMMPS will print warning
+messages and how many of them.  Certain warning messages can be
+quite verbose and thus quickly blow up the size of the log file
+and screen output.  Thus a limit of 100 warnings messages is applied
+by default.  If there are more warnings, LAMMPS will print one final
+warning that it will not print any additional warning messages.
+Any number after the keyword *warn* will change the warning limit
+accordingly.  With the value *ignore* all warnings will be suppressed,
+with the value *always* no limit will be applied and warnings will
+always be printed, with the value *reset* the internal warning
+counter will be reset to zero,  and with the value *default*, all
+settings will be reset to their defaults and the counter reset.
+An example usage of this keyword would be that during equilibration
+warnings would be ignored while the system is still adjusting, but
+then one would reset everything to the defaults for the production
+run.
+
 The *norm* keyword determines whether various thermodynamic output
 values are normalized by the number of atoms or not, depending on
 whether it is set to *yes* or *no*\ .  Different unit styles have

src/error.cpp

@@ -36,7 +36,9 @@ static std::string truncpath(const std::string &path)
 
 /* ---------------------------------------------------------------------- */
 
-Error::Error(LAMMPS *lmp) : Pointers(lmp) {
+Error::Error(LAMMPS *lmp)
+  : Pointers(lmp), numwarn(0), maxwarn(100), allwarn(0)
+{
 #ifdef LAMMPS_EXCEPTIONS
   last_error_message.clear();
   last_error_type = ERROR_NONE;
@@ -116,6 +118,7 @@ void Error::universe_one(const std::string &file, int line, const std::string &s
 
 void Error::universe_warn(const std::string &file, int line, const std::string &str)
 {
+  ++numwarn;
   if (universe->uscreen)
     fmt::print(universe->uscreen,"WARNING on proc {}: {} ({}:{})\n",
                universe->me,str,truncpath(file),line);
@@ -246,6 +249,7 @@ void Error::_one(const std::string &file, int line, fmt::string_view format,
 
 void Error::warning(const std::string &file, int line, const std::string &str, int logflag)
 {
+  ++numwarn;
   std::string mesg = fmt::format("WARNING: {} ({}:{})\n",
                                  str,truncpath(file),line);
   if (screen) fputs(mesg.c_str(),screen);

src/error.h

@@ -47,6 +47,12 @@ class Error : protected Pointers {
   void message(const std::string &, int, const std::string &, int = 1);
   [[ noreturn ]] void done(int = 0); // 1 would be fully backwards compatible
 
+  int get_numwarn() const { return numwarn; }
+  int get_maxwarn() const { return maxwarn; }
+  void set_numwarn(int val) { numwarn = val; }
+  void set_maxwarn(int val) { maxwarn = val; }
+  void set_allwarn(int val) { allwarn = val; }
+
 #ifdef LAMMPS_EXCEPTIONS
   std::string get_last_error() const;
   ErrorType get_last_error_type() const;
@@ -56,6 +62,7 @@ class Error : protected Pointers {
   std::string last_error_message;
   ErrorType last_error_type;
 
+  int numwarn, maxwarn, allwarn;
 #endif
  private:
   // internal versions that accept explicit fmtlib arguments

src/thermo.cpp

@@ -92,7 +92,7 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   normuserflag = 0;
   lineflag = ONELINE;
   lostflag = lostbond = Thermo::ERROR;
-  lostbefore = 0;
+  lostbefore = warnbefore = 0;
   flushflag = 0;
 
   // set style and corresponding lineflag
@@ -400,42 +400,56 @@ void Thermo::call_vfunc(int ifield_in)
 
 /* ----------------------------------------------------------------------
    check for lost atoms, return current number of atoms
+   also could number of warnings across MPI ranks and update total
 ------------------------------------------------------------------------- */
 
 bigint Thermo::lost_check()
 {
-  // ntotal = current # of atoms
+  // ntotal = current # of atoms, and Error class warnings
 
-  bigint ntotal;
-  bigint nblocal = atom->nlocal;
-  MPI_Allreduce(&nblocal,&ntotal,1,MPI_LMP_BIGINT,MPI_SUM,world);
-  if (ntotal < 0)
+  bigint nlocal[2], ntotal[2] = {0,0};
+  nlocal[0] = atom->nlocal;
+  nlocal[1] = error->get_numwarn();
+  MPI_Allreduce(nlocal,ntotal,2,MPI_LMP_BIGINT,MPI_SUM,world);
+  if (ntotal[0] < 0)
     error->all(FLERR,"Too many total atoms");
-  if (ntotal == atom->natoms) return ntotal;
+
+  // print notification, if future warnings will be ignored
+  error->set_allwarn(ntotal[1]);
+  int maxwarn = error->get_maxwarn();
+  if ((maxwarn > 0) && (warnbefore == 0) && (ntotal[1] > maxwarn)) {
+    warnbefore = 1;
+    error->warning(FLERR,fmt::format("Too many warnings: {} vs {}. All "
+                                     "future warnings will be suppressed.\n",
+                                     ntotal[1],maxwarn),0);
+  }
+
+  // no lost atoms, nothing else to do.
+  if (ntotal[0] == atom->natoms) return ntotal[0];
 
   // if not checking or already warned, just return
-  if (lostflag == Thermo::IGNORE) return ntotal;
+  if (lostflag == Thermo::IGNORE) return ntotal[0];
   if (lostflag == Thermo::WARN && lostbefore == 1) {
-    return ntotal;
+    return ntotal[0];
   }
 
   // error message
 
   if (lostflag == Thermo::ERROR)
     error->all(FLERR,"Lost atoms: original {} current {}",
-                                 atom->natoms,ntotal);
+                                 atom->natoms,ntotal[0]);
 
   // warning message
 
   if (me == 0)
     error->warning(FLERR,fmt::format("Lost atoms: original {} current {}",
-                                     atom->natoms,ntotal),0);
+                                     atom->natoms,ntotal[0]),0);
 
   // reset total atom count
 
-  atom->natoms = ntotal;
+  atom->natoms = ntotal[0];
   lostbefore = 1;
-  return ntotal;
+  return ntotal[0];
 }
 
 /* ----------------------------------------------------------------------
@@ -525,6 +539,20 @@ void Thermo::modify_params(int narg, char **arg)
       else error->all(FLERR,"Illegal thermo_modify command");
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"warn") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal thermo_modify command");
+      if (strcmp(arg[iarg+1],"ignore") == 0) error->set_maxwarn(-1);
+      if (strcmp(arg[iarg+1],"always") == 0) error->set_maxwarn(0);
+      else if (strcmp(arg[iarg+1],"reset") == 0) {
+        error->set_numwarn(0);
+        warnbefore = 0;
+      } else if (strcmp(arg[iarg+1],"default") == 0) {
+        warnbefore = 0;
+        error->set_numwarn(0);
+        error->set_maxwarn(100);
+      } else error->set_maxwarn(utils::inumeric(FLERR,arg[iarg+1],false,lmp));
+      iarg += 2;
+
     } else if (strcmp(arg[iarg],"norm") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal thermo_modify command");
       normuserflag = 1;

src/thermo.h

@@ -64,7 +64,7 @@ class Thermo : protected Pointers {
   int normuser;
 
   int firststep;
-  int lostbefore;
+  int lostbefore, warnbefore;
   int flushflag,lineflag;
 
   double last_tpcpu,last_spcpu;