git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14911 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/BODY/fix_nh_body.cpp

@@ -104,7 +104,6 @@ void FixNHBody::nve_x()
   AtomVecBody::Bonus *bonus = avec->bonus;
   int *body = atom->body;
   double **angmom = atom->angmom;
-  double *rmass = atom->rmass;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
   if (igroup == atom->firstgroup) nlocal = atom->nfirst;

src/MANYBODY/pair_airebo.cpp

@@ -3184,12 +3184,11 @@ double PairAIREBO::piRCSpline(double Nij, double Nji, double Nijconj,
 
     if (done==0) {
       for (i=0; i<piCCdom[0][1]; i++)
-        if (Nij>=(double) i && Nij<=(double) i+1 || Nij==(double) i) x=i;
+        if (Nij>=(double) i && Nij<=(double) i+1) x=i;
       for (i=0; i<piCCdom[1][1]; i++)
-        if (Nji>=(double) i && Nji<=(double) i+1 || Nji==(double) i) y=i;
+        if (Nji>=(double) i && Nji<=(double) i+1) y=i;
       for (i=0; i<piCCdom[2][1]; i++)
-        if (Nijconj>=(double) i && Nijconj<=(double) i+1 ||
-            Nijconj==(double) i) z=i;
+        if (Nijconj>=(double) i && Nijconj<=(double) i+1) z=i;
 
       for (i=0; i<64; i++) coeffs[i]=piCC[x][y][z][i];
       piRC=Sptricubic(Nij,Nji,Nijconj,coeffs,dN3);
@@ -3199,7 +3198,7 @@ double PairAIREBO::piRCSpline(double Nij, double Nji, double Nijconj,
 
   // CH interaction
 
-  if (typei==0 && typej==1 || typei==1 && typej==0) {
+  if ((typei==0 && typej==1) || (typei==1 && typej==0)) {
     // if the inputs are out of bounds set them back to a point in bounds
 
     if (Nij<piCHdom[0][0] || Nij>piCHdom[0][1] ||

src/USER-REAXC/reaxc_tool_box.cpp

@@ -54,7 +54,7 @@ int Tokenize( char* s, char*** tok )
 }
 
 /* safe malloc */
-void *smalloc( long n, const char *name, MPI_Comm comm )
+void *smalloc( rc_bigint n, const char *name, MPI_Comm comm )
 {
   void *ptr;
 
@@ -77,19 +77,19 @@ void *smalloc( long n, const char *name, MPI_Comm comm )
 
 
 /* safe calloc */
-void *scalloc( int n, int size, const char *name, MPI_Comm comm )
+void *scalloc( rc_bigint n, rc_bigint size, const char *name, MPI_Comm comm )
 {
   void *ptr;
 
   if( n <= 0 ) {
-    fprintf( stderr, "WARNING: trying to allocate %d elements for array %s. ",
+    fprintf( stderr, "WARNING: trying to allocate %ld elements for array %s. ",
              n, name );
     fprintf( stderr, "returning NULL.\n" );
     return NULL;
   }
 
   if( size <= 0 ) {
-    fprintf( stderr, "WARNING: elements size for array %s is %d. ",
+    fprintf( stderr, "WARNING: elements size for array %s is %ld. ",
              name, size );
     fprintf( stderr, "returning NULL.\n" );
     return NULL;
@@ -97,7 +97,7 @@ void *scalloc( int n, int size, const char *name, MPI_Comm comm )
 
   ptr = calloc( n, size );
   if( ptr == NULL ) {
-    fprintf( stderr, "ERROR: failed to allocate %d bytes for array %s",
+    fprintf( stderr, "ERROR: failed to allocate %ld bytes for array %s",
              n*size, name );
     MPI_Abort( comm, INSUFFICIENT_MEMORY );
   }

src/USER-REAXC/reaxc_tool_box.h

@@ -37,7 +37,7 @@ double Get_Time( );
 int   Tokenize( char*, char*** );
 
 /* from lammps */
-void *smalloc( long, const char*, MPI_Comm );
-void *scalloc( int, int, const char*, MPI_Comm );
+void *smalloc( rc_bigint, const char*, MPI_Comm );
+void *scalloc( rc_bigint, rc_bigint, const char*, MPI_Comm );
 void sfree( void*, const char* );
 #endif

src/USER-REAXC/reaxc_traj.cpp

@@ -101,7 +101,7 @@ int Write_Header( reax_system *system, control_params *control,
              out_control->traj_title );
     strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 );
 
-    sprintf( out_control->line, INT_LINE, "number_of_atoms:", system->bigN );
+    sprintf( out_control->line, BIGINT_LINE, "number_of_atoms:", system->bigN );
     strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 );
 
     sprintf( out_control->line, STR_LINE, "ensemble_type:",

src/USER-REAXC/reaxc_traj.h

@@ -36,6 +36,7 @@
 #define HEADER_LINE_LEN 62
 #define STR_LINE  "%-37s%-24s\n"
 #define INT_LINE  "%-37s%-24d\n"
+#define BIGINT_LINE  "%-37s%-24ld\n"
 #define INT2_LINE  "%-36s%-12d,%-12d\n"
 #define REAL_LINE "%-37s%-24.3f\n"
 #define SCI_LINE  "%-37s%-24g\n"

src/USER-REAXC/reaxc_types.h

@@ -68,8 +68,9 @@ typedef double rvec2[2];
 typedef double rvec4[4];
 
 
-// import LAMMPS' definition of tagint
+// import LAMMPS' definition of tagint and bigint
 typedef LAMMPS_NS::tagint rc_tagint;
+typedef LAMMPS_NS::bigint rc_bigint;
 
 typedef struct
 {
@@ -383,7 +384,8 @@ struct _reax_system
 {
   reax_interaction reax_param;
 
-  int              n, N, bigN, numH;
+  rc_bigint        bigN;
+  int              n, N, numH;
   int              local_cap, total_cap, gcell_cap, Hcap;
   int              est_recv, est_trans, max_recved;
   int              wsize, my_rank, num_nbrs;