git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13952 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/info.cpp

@@ -27,6 +27,7 @@
 #include "group.h"
 #include "input.h"
 #include "modify.h"
+#include "neighbor.h"
 #include "output.h"
 #include "region.h"
 #include "universe.h"
@@ -237,6 +238,24 @@ void Info::command(int narg, char **arg)
     fprintf(out,"MPI library level: MPI v%d.%d\n",major,minor);
     fprintf(out,"Comm style = %s,  Comm layout = %s\n",
             commstyles[comm->style], commlayout[comm->layout]); 
+    fprintf(out,"Communicate velocities for ghost atoms = %s\n",
+            comm->ghost_velocity ? "yes" : "no");
+
+    if (comm->mode == 0) {
+      fprintf(out,"Communication mode = single\n");
+      fprintf(out,"Communication cutoff = %g\n",
+              MAX(comm->cutghostuser,neighbor->cutneighmax));
+    }
+
+    if (comm->mode == 1) {
+      fprintf(out,"Communication mode = multi\n");
+      double cut;
+      for (int i=1; i <= atom->ntypes && neighbor->cuttype; ++i) {
+        cut = neighbor->cuttype[i];
+        if (comm->cutusermulti) cut = MAX(cut,comm->cutusermulti[i]);
+        fprintf(out,"Communication cutoff for type %d = %g\n", i, cut);
+      }
+    }
     fprintf(out,"Nprocs = %d    Nthreads = %d\n",
             comm->nprocs, comm->nthreads);
     fprintf(out,"Processor grid = %d x %d x %d\n",comm->procgrid[0],

src/lammps.cpp

@@ -546,6 +546,20 @@ LAMMPS::~LAMMPS()
 
   delete citeme;
 
+  int me = comm->me;
+  double totalclock = MPI_Wtime() - initclock;
+  if ((me == 0) && (screen || logfile)) {
+    char outtime[128];
+    int seconds = fmod(totalclock,60.0);
+    totalclock  = (totalclock - seconds) / 60.0;
+    int minutes = fmod(totalclock,60.0);
+    int hours = (totalclock - minutes) / 60.0;
+    sprintf(outtime,"Total wall time: "
+            "%d:%02d:%02d\n", hours, minutes, seconds);
+    if (screen) fputs(outtime,screen);
+    if (logfile) fputs(outtime,logfile);
+  }
+
   if (universe->nworlds == 1) {
     if (screen && screen != stdout) fclose(screen);
     if (logfile) fclose(logfile);
@@ -716,21 +730,37 @@ void LAMMPS::init()
 void LAMMPS::destroy()
 {
   delete update;
+  update = NULL;
+
   delete neighbor;
+  neighbor = NULL;
+
   delete comm;
+  comm = NULL;
+
   delete force;
+  force = NULL;
+
   delete group;
+  group = NULL;
+
   delete output;
+  output = NULL;
+
   delete modify;          // modify must come after output, force, update
                           //   since they delete fixes
+  modify = NULL;
+
   delete domain;          // domain must come after modify
                           //   since fix destructors access domain
+  domain = NULL;
+
   delete atom;            // atom must come after modify, neighbor
                           //   since fixes delete callbacks in atom
-  delete timer;
+  atom = NULL;
 
-  modify = NULL;          // necessary since input->variable->varreader
-                          // will be destructed later
+  delete timer;
+  timer = NULL;
 }
 
 /* ----------------------------------------------------------------------

src/neighbor.cpp

@@ -84,6 +84,7 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
   cluster_check = 0;
   binatomflag = 1;
 
+  cutneighmax = 0.0;
   cutneighsq = NULL;
   cutneighghostsq = NULL;
   cuttype = NULL;

src/read_data.cpp

@@ -298,6 +298,7 @@ void ReadData::command(int narg, char **arg)
   nbonds = nangles = ndihedrals = nimpropers = 0;
   nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;
   triclinic = 0;
+  keyword[0] = '\0';
 
   int nlocal_previous = atom->nlocal;
   int firstpass = 1;
@@ -1763,7 +1764,10 @@ void ReadData::parse_keyword(int first)
         if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
       } else done = 1;
     }
-    if (fgets(buffer,MAXLINE,fp) == NULL) eof = 1;
+    if (fgets(buffer,MAXLINE,fp) == NULL) {
+      eof = 1;
+      buffer[0] = '\0';
+    }
   }
 
   // if eof, set keyword empty and return