git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@956 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MEAM/pair_meam.cpp

@@ -120,7 +120,7 @@ void PairMEAM::compute(int eflag, int vflag)
 {
   int i,j,ii,n,inum_half,itype,jtype,errorflag;
   int *ilist_half,*jlist_half,*numneigh_half,**firstneigh_half;
-  int *numneigh_full,*firstneigh_full;
+  int *numneigh_full,**firstneigh_full;
 
   // grow local arrays if necessary
 
@@ -227,7 +227,7 @@ void PairMEAM::compute(int eflag, int vflag)
   errorflag = 0;
 
   for (ii = 0; ii < inum_half; ii++) {
-    i = ilist[ii];
+    i = ilist_half[ii];
     ifort = i+1;
     meam_dens_init_(&ifort,&nmax,&eflag,&eng_vdwl,&ntype,type,fmap,&x[0][0],
 		    &numneigh_half[i],firstneigh_half[i],
@@ -240,7 +240,7 @@ void PairMEAM::compute(int eflag, int vflag)
       sprintf(str,"MEAM library error %d",errorflag);
       error->one(str);
     }
-    offset += numneigh[i];
+    offset += numneigh_half[i];
   }
 
   reverse_flag = 0;
@@ -261,7 +261,7 @@ void PairMEAM::compute(int eflag, int vflag)
   offset = 0;
 
   for (ii = 0; ii < inum_half; ii++) {
-    i = ilist[ii];
+    i = ilist_half[ii];
     ifort = i+1;
     meam_force_(&ifort,&nmax,&eflag,&eng_vdwl,&ntype,type,fmap,&x[0][0],
 		&numneigh_half[i],firstneigh_half[i],
@@ -275,7 +275,7 @@ void PairMEAM::compute(int eflag, int vflag)
       sprintf(str,"MEAM library error %d",errorflag);
       error->one(str);
     }
-    offset += numneigh[i];
+    offset += numneigh_half[i];
   }
 
   reverse_flag = 1;
@@ -904,26 +904,26 @@ double PairMEAM::memory_usage()
    needed for access by MEAM Fortran library
 ------------------------------------------------------------------------- */
 
-void PairMEAM::neigh_f2c(int inum, int *nlist, int *numneigh, int **firstneigh)
+void PairMEAM::neigh_f2c(int inum, int *ilist, int *numneigh, int **firstneigh)
 {
   int i,j,ii,jnum;
   int *jlist;
 
   for (ii = 0; ii < inum; ii++) {
-    i = list[ii];
+    i = ilist[ii];
     jlist = firstneigh[i];
     jnum = numneigh[i];
     for (j = 0; j < jnum; j++) jlist[j]--;
   }
 }
 
-void PairMEAM::neigh_c2f(int inum, int *nlist, int *numneigh, int **firstneigh)
+void PairMEAM::neigh_c2f(int inum, int *ilist, int *numneigh, int **firstneigh)
 {
   int i,j,ii,jnum;
   int *jlist;
 
   for (ii = 0; ii < inum; ii++) {
-    i = list[ii];
+    i = ilist[ii];
     jlist = firstneigh[i];
     jnum = numneigh[i];
     for (j = 0; j < jnum; j++) jlist[j]++;

src/MEAM/pair_meam.h

@@ -87,8 +87,8 @@ class PairMEAM : public Pair {
 
   void allocate();
   void read_files(char *, char *);
-  void neigh_f2c(int *, int **);
+  void neigh_f2c(int, int *, int *, int **);
-  void neigh_c2f(int *, int **);
+  void neigh_c2f(int, int *, int *, int **);
 };
 
 }

src/POEMS/fix_poems.cpp

@@ -1543,7 +1543,7 @@ void FixPOEMS::copy_arrays(int i, int j)
 double FixPOEMS::memory_usage()
 {
   int nmax = atom->nmax;
-  int double = nmax * sizeof(int);
+  double bytes = nmax * sizeof(int);
   bytes += nmax*MAXBODY * sizeof(int);
   bytes += nmax*3 * sizeof(double);
   return bytes;

src/pair_table.cpp

@@ -982,5 +982,5 @@ void *PairTable::extract(char *str)
   for (int m = 1; m < ntables; m++)
     if (tables[m].cut != cut_coul)
       error->all("Pair table cutoffs must all be equal to use with KSpace");
-  return &cut_coul;
+  return &tables[0].cut;
 }

src/style_meam.h

@@ -0,0 +1,20 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PairInclude
+#include "pair_meam.h"
+#endif
+
+#ifdef PairClass
+PairStyle(meam,PairMEAM)
+#endif

src/style_poems.h

@@ -0,0 +1,20 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FixInclude
+#include "fix_poems.h"
+#endif
+
+#ifdef FixClass
+FixStyle(poems,FixPOEMS)
+#endif