Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes

lib/gpu/lal_lj_expand_ext.cpp

@@ -92,7 +92,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
 // ---------------------------------------------------------------------------
 // Copy updated coeffs from host to device
 // ---------------------------------------------------------------------------
-int lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
+void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
                    double **host_lj2, double **host_lj3, double **host_lj4,
                    double **offset, double **shift) {
   int world_me=LJEMF.device->world_me();

src/GPU/pair_gauss_gpu.cpp

@@ -43,7 +43,7 @@ int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a,
                    double **b, double **offset, double *special_lj, const int nlocal,
                    const int nall, const int max_nbors, const int maxspecial,
                    const double cell_size, int &gpu_mode, FILE *screen);
-int gauss_gpu_reinit(const int ntypes, double **cutsq, double **host_a,
+void gauss_gpu_reinit(const int ntypes, double **cutsq, double **host_a,
                    double **b, double **offset);
 void gauss_gpu_clear();
 int ** gauss_gpu_compute_n(const int ago, const int inum,

src/GPU/pair_lj_cut_coul_long_gpu.cpp

@@ -56,7 +56,7 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                   double **host_cut_ljsq, double host_cut_coulsq,
                   double *host_special_coul, const double qqrd2e,
                   const double g_ewald);
-int ljcl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
+void ljcl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
                     double **host_lj2, double **host_lj3, double **host_lj4,
                     double **offset, double **host_lj_cutsq);
 void ljcl_gpu_clear();

src/GPU/pair_lj_cut_gpu.cpp

@@ -45,7 +45,7 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  const int nall, const int max_nbors, const int maxspecial,
                  const double cell_size, int &gpu_mode, FILE *screen);
 
-int ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
+void ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
                    double **host_lj2, double **host_lj3, double **host_lj4,
                    double **offset);
 

src/GPU/pair_lj_expand_gpu.cpp

@@ -45,7 +45,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  const int nlocal, const int nall, const int max_nbors,
                  const int maxspecial, const double cell_size, int &gpu_mode,
                  FILE *screen);
-int lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
+void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
                    double **host_lj2, double **host_lj3, double **host_lj4,
                    double **offset, double **shift);
 void lje_gpu_clear();

src/error.cpp

@@ -115,10 +115,10 @@ void Error::all(const char *file, int line, const char *str)
   if (me == 0) {
     if (input && input->line) lastcmd = input->line;
     if (screen) fprintf(screen,"ERROR: %s (%s:%d)\n"
-		        "Last command: %s\n",
+                        "Last command: %s\n",
                         str,file,line,lastcmd);
     if (logfile) fprintf(logfile,"ERROR: %s (%s:%d)\n"
-		         "Last command: %s\n",
+                         "Last command: %s\n",
                          str,file,line,lastcmd);
   }
 
@@ -152,9 +152,17 @@ void Error::all(const char *file, int line, const char *str)
 void Error::one(const char *file, int line, const char *str)
 {
   int me;
+  const char *lastcmd = (const char*)"(unknown)";
   MPI_Comm_rank(world,&me);
-  if (screen) fprintf(screen,"ERROR on proc %d: %s (%s:%d)\n",
-                      me,str,file,line);
+
+  if (input && input->line) lastcmd = input->line;
+  if (screen) fprintf(screen,"ERROR on proc %d: %s (%s:%d)\n"
+                      "Last command: %s\n",
+                      me,str,file,line,lastcmd);
+  if (logfile) fprintf(logfile,"ERROR on proc %d: %s (%s:%d)\n"
+                       "Last command: %s\n",
+                       me,str,file,line,lastcmd);
+
   if (universe->nworlds > 1)
     if (universe->uscreen)
       fprintf(universe->uscreen,"ERROR on proc %d: %s (%s:%d)\n",

src/input.cpp

@@ -530,8 +530,11 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
         value = variable->retrieve(var);
       }
 
-      if (value == NULL) error->one(FLERR,"Substitution for illegal variable");
-
+      if (value == NULL) {
+        char str[128];
+        sprintf(str,"Substitution for illegal variable %s",var);
+        error->one(FLERR,str);
+      }
       // check if storage in str2 needs to be expanded
       // re-initialize ptr and ptr2 to the point beyond the variable.