git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3903 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/lammps.h

@@ -22,21 +22,21 @@ namespace LAMMPS_NS {
 class LAMMPS {
  public:
                                  // ptrs to fundamental LAMMPS classes
-  class Memory *memory;             // memory allocation functions
-  class Error *error;               // error handling
-  class Universe *universe;         // universe of processors
-  class Input *input;               // input script processing
+  class Memory *memory;          // memory allocation functions
+  class Error *error;            // error handling
+  class Universe *universe;      // universe of processors
+  class Input *input;            // input script processing
                                  // ptrs to top-level LAMMPS-specific classes
-  class Atom *atom;                 // atom-based quantities
-  class Update *update;             // integrators/minimizers
-  class Neighbor *neighbor;         // neighbor lists
-  class Comm *comm;                 // inter-processor communication
-  class Domain *domain;             // simulation box
-  class Force *force;               // inter-particle forces
-  class Modify *modify;             // fixes and computes
-  class Group *group;               // groups of atoms
-  class Output *output;             // thermo/dump/restart
-  class Timer *timer;               // CPU timing info
+  class Atom *atom;              // atom-based quantities
+  class Update *update;          // integrators/minimizers
+  class Neighbor *neighbor;      // neighbor lists
+  class Comm *comm;              // inter-processor communication
+  class Domain *domain;          // simulation box
+  class Force *force;            // inter-particle forces
+  class Modify *modify;          // fixes and computes
+  class Group *group;            // groups of atoms
+  class Output *output;          // thermo/dump/restart
+  class Timer *timer;            // CPU timing info
 
   MPI_Comm world;                // MPI communicator
   FILE *infile;                  // infile

src/memory.h

@@ -24,7 +24,7 @@ class Memory : protected Pointers {
 
   void *smalloc(int n, const char *);
   void sfree(void *);
-  void *srealloc(void *, int n, const char *name);
+  void *srealloc(void *, int n, const char *);
 
   double *create_1d_double_array(int, int, const char *);
   void destroy_1d_double_array(double *, int);

src/shell.cpp

@@ -11,18 +11,21 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "mpi.h"
 #include "string.h"
 #include "unistd.h"
 #include "sys/stat.h"
 #include "shell.h"
-#include "comm.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-Shell::Shell(LAMMPS *lmp) : Pointers(lmp) {}
+Shell::Shell(LAMMPS *lmp) : Pointers(lmp)
+{
+  MPI_Comm_rank(world,&me);
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -37,24 +40,24 @@ void Shell::command(int narg, char **arg)
   } else if (strcmp(arg[0],"mkdir") == 0) {
     if (narg < 2) error->all("Illegal shell command");
 #ifndef WINDOWS
-    if (comm->me == 0)
+    if (me == 0)
       for (int i = 1; i < narg; i++)
 	mkdir(arg[i], S_IRWXU | S_IRGRP | S_IXGRP);
 #endif
 
   } else if (strcmp(arg[0],"mv") == 0) {
     if (narg != 3) error->all("Illegal shell command");
-    if (comm->me == 0) rename(arg[1],arg[2]);
+    if (me == 0) rename(arg[1],arg[2]);
 
   } else if (strcmp(arg[0],"rm") == 0) {
     if (narg < 2) error->all("Illegal shell command");
-    if (comm->me == 0)
+    if (me == 0)
       for (int i = 1; i < narg; i++)
 	unlink(arg[i]);
 
   } else if (strcmp(arg[0],"rmdir") == 0) {
     if (narg < 2) error->all("Illegal shell command");
-    if (comm->me == 0)
+    if (me == 0)
       for (int i = 1; i < narg; i++)
 	rmdir(arg[i]);
 

src/shell.h

@@ -28,6 +28,9 @@ class Shell : protected Pointers {
  public:
   Shell(class LAMMPS *);
   void command(int, char **);
+
+ private:
+  int me;
 };
 
 }

src/variable.cpp

@@ -1086,7 +1086,6 @@ double Variable::evaluate(char *str, Tree **tree)
 	  else if (group_function(word,contents,tree,
 				  treestack,ntreestack,argstack,nargstack));
 	  else error->all("Invalid math or group function in variable formula");
-
 	  delete [] contents;
 
 	// ----------------