Renaming multi->multi/old, updating lmpcite

src/USER-OMP/npair_full_multi_old_omp.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "omp_compat.h"
-#include "npair_full_multi_omp.h"
+#include "npair_full_multi_old_omp.h"
 #include "npair_omp.h"
 #include "neigh_list.h"
 #include "atom.h"
@@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairFullMultiOmp::NPairFullMultiOmp(LAMMPS *lmp) : NPair(lmp) {}
+NPairFullMultiOldOmp::NPairFullMultiOldOmp(LAMMPS *lmp) : NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
    binned neighbor list construction for all neighbors
@@ -34,7 +34,7 @@ NPairFullMultiOmp::NPairFullMultiOmp(LAMMPS *lmp) : NPair(lmp) {}
    every neighbor pair appears in list of both atoms i and j
 ------------------------------------------------------------------------- */
 
-void NPairFullMultiOmp::build(NeighList *list)
+void NPairFullMultiOldOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
   const int molecular = atom->molecular;

src/USER-OMP/npair_full_multi_old_omp.h

@@ -13,24 +13,24 @@
 
 #ifdef NPAIR_CLASS
 
-NPairStyle(full/multi/omp,
+NPairStyle(full/multi/old/omp,
-           NPairFullMultiOmp,
+           NPairFullMultiOldOmp,
-           NP_FULL | NP_MULTI | NP_OMP |
+           NP_FULL | NP_MULTI_OLD | NP_OMP |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else
 
-#ifndef LMP_NPAIR_FULL_MULTI_OMP_H
+#ifndef LMP_NPAIR_FULL_MULTI_OLD_OMP_H
-#define LMP_NPAIR_FULL_MULTI_OMP_H
+#define LMP_NPAIR_FULL_MULTI_OLD_OMP_H
 
 #include "npair.h"
 
 namespace LAMMPS_NS {
 
-class NPairFullMultiOmp : public NPair {
+class NPairFullMultiOldOmp : public NPair {
  public:
-  NPairFullMultiOmp(class LAMMPS *);
+  NPairFullMultiOldOmp(class LAMMPS *);
-  ~NPairFullMultiOmp() {}
+  ~NPairFullMultiOldOmp() {}
   void build(class NeighList *);
 };
 

src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "omp_compat.h"
-#include "npair_half_multi_newtoff_omp.h"
+#include "npair_half_multi_old_newtoff_omp.h"
 #include "npair_omp.h"
 #include "neigh_list.h"
 #include "atom.h"
@@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfMultiNewtoffOmp::NPairHalfMultiNewtoffOmp(LAMMPS *lmp) : NPair(lmp) {}
+NPairHalfMultiOldNewtoffOmp::NPairHalfMultiOldNewtoffOmp(LAMMPS *lmp) : NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
    binned neighbor list construction with partial Newton's 3rd law
@@ -36,7 +36,7 @@ NPairHalfMultiNewtoffOmp::NPairHalfMultiNewtoffOmp(LAMMPS *lmp) : NPair(lmp) {}
    pair stored by me if j is ghost (also stored by proc owning j)
 ------------------------------------------------------------------------- */
 
-void NPairHalfMultiNewtoffOmp::build(NeighList *list)
+void NPairHalfMultiOldNewtoffOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
   const int molecular = atom->molecular;

src/USER-OMP/npair_half_multi_old_newtoff_omp.h

@@ -13,23 +13,23 @@
 
 #ifdef NPAIR_CLASS
 
-NPairStyle(half/multi/newton/tri/omp,
+NPairStyle(half/multi/old/newtoff/omp,
-           NPairHalfMultiNewtonTriOmp,
+           NPairHalfMultiOldNewtoffOmp,
-           NP_HALF | NP_MULTI | NP_NEWTON | NP_TRI | NP_OMP)
+           NP_HALF | NP_MULTI_OLD | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI)
 
 #else
 
-#ifndef LMP_NPAIR_HALF_MULTI_NEWTON_TRI_OMP_H
+#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTOFF_OMP_H
-#define LMP_NPAIR_HALF_MULTI_NEWTON_TRI_OMP_H
+#define LMP_NPAIR_HALF_MULTI_OLD_NEWTOFF_OMP_H
 
 #include "npair.h"
 
 namespace LAMMPS_NS {
 
-class NPairHalfMultiNewtonTriOmp : public NPair {
+class NPairHalfMultiOldNewtoffOmp : public NPair {
  public:
-  NPairHalfMultiNewtonTriOmp(class LAMMPS *);
+  NPairHalfMultiOldNewtoffOmp(class LAMMPS *);
-  ~NPairHalfMultiNewtonTriOmp() {}
+  ~NPairHalfMultiOldNewtoffOmp() {}
   void build(class NeighList *);
 };
 

src/USER-OMP/npair_half_multi_old_newton_omp.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "omp_compat.h"
-#include "npair_half_multi_newton_omp.h"
+#include "npair_half_multi_old_newton_omp.h"
 #include "npair_omp.h"
 #include "neigh_list.h"
 #include "atom.h"
@@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfMultiNewtonOmp::NPairHalfMultiNewtonOmp(LAMMPS *lmp) : NPair(lmp) {}
+NPairHalfMultiOldNewtonOmp::NPairHalfMultiOldNewtonOmp(LAMMPS *lmp) : NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
    binned neighbor list construction with full Newton's 3rd law
@@ -35,7 +35,7 @@ NPairHalfMultiNewtonOmp::NPairHalfMultiNewtonOmp(LAMMPS *lmp) : NPair(lmp) {}
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
 
-void NPairHalfMultiNewtonOmp::build(NeighList *list)
+void NPairHalfMultiOldNewtonOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
   const int molecular = atom->molecular;

src/USER-OMP/npair_half_multi_old_newton_omp.h

@@ -13,23 +13,23 @@
 
 #ifdef NPAIR_CLASS
 
-NPairStyle(half/multi/newton/omp,
+NPairStyle(half/multi/old/newton/omp,
-           NPairHalfMultiNewtonOmp,
+           NPairHalfMultiOldNewtonOmp,
-           NP_HALF | NP_MULTI | NP_NEWTON | NP_OMP | NP_ORTHO)
+           NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_OMP | NP_ORTHO)
 
 #else
 
-#ifndef LMP_NPAIR_HALF_MULTI_NEWTON_OMP_H
+#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTON_OMP_H
-#define LMP_NPAIR_HALF_MULTI_NEWTON_OMP_H
+#define LMP_NPAIR_HALF_MULTI_OLD_NEWTON_OMP_H
 
 #include "npair.h"
 
 namespace LAMMPS_NS {
 
-class NPairHalfMultiNewtonOmp : public NPair {
+class NPairHalfMultiOldNewtonOmp : public NPair {
  public:
-  NPairHalfMultiNewtonOmp(class LAMMPS *);
+  NPairHalfMultiOldNewtonOmp(class LAMMPS *);
-  ~NPairHalfMultiNewtonOmp() {}
+  ~NPairHalfMultiOldNewtonOmp() {}
   void build(class NeighList *);
 };
 

src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "omp_compat.h"
-#include "npair_half_multi_newton_tri_omp.h"
+#include "npair_half_multi_old_newton_tri_omp.h"
 #include "npair_omp.h"
 #include "neigh_list.h"
 #include "atom.h"
@@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfMultiNewtonTriOmp::NPairHalfMultiNewtonTriOmp(LAMMPS *lmp) :
+NPairHalfMultiOldNewtonTriOmp::NPairHalfMultiOldNewtonTriOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
@@ -36,7 +36,7 @@ NPairHalfMultiNewtonTriOmp::NPairHalfMultiNewtonTriOmp(LAMMPS *lmp) :
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
 
-void NPairHalfMultiNewtonTriOmp::build(NeighList *list)
+void NPairHalfMultiOldNewtonTriOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
   const int molecular = atom->molecular;

src/USER-OMP/npair_half_multi_old_newton_tri_omp.h

@@ -13,23 +13,23 @@
 
 #ifdef NPAIR_CLASS
 
-NPairStyle(half/multi/newtoff/omp,
+NPairStyle(half/multi/old/newton/tri/omp,
-           NPairHalfMultiNewtoffOmp,
+           NPairHalfMultiOldNewtonTriOmp,
-           NP_HALF | NP_MULTI | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI)
+           NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_TRI | NP_OMP)
 
 #else
 
-#ifndef LMP_NPAIR_HALF_MULTI_NEWTOFF_OMP_H
+#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTON_TRI_OMP_H
-#define LMP_NPAIR_HALF_MULTI_NEWTOFF_OMP_H
+#define LMP_NPAIR_HALF_MULTI_OLD_NEWTON_TRI_OMP_H
 
 #include "npair.h"
 
 namespace LAMMPS_NS {
 
-class NPairHalfMultiNewtoffOmp : public NPair {
+class NPairHalfMultiOldNewtonTriOmp : public NPair {
  public:
-  NPairHalfMultiNewtoffOmp(class LAMMPS *);
+  NPairHalfMultiOldNewtonTriOmp(class LAMMPS *);
-  ~NPairHalfMultiNewtoffOmp() {}
+  ~NPairHalfMultiOldNewtonTriOmp() {}
   void build(class NeighList *);
 };
 

src/USER-OMP/npair_half_size_multi_newton_omp.h

@@ -1,43 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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 NPAIR_CLASS
-
-NPairStyle(half/size/multi/newton/omp,
-           NPairHalfSizeMultiNewtonOmp,
-           NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_OMP | NP_ORTHO)
-
-#else
-
-#ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_OMP_H
-#define LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_OMP_H
-
-#include "npair.h"
-
-namespace LAMMPS_NS {
-
-class NPairHalfSizeMultiNewtonOmp : public NPair {
- public:
-  NPairHalfSizeMultiNewtonOmp(class LAMMPS *);
-  ~NPairHalfSizeMultiNewtonOmp() {}
-  void build(class NeighList *);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/USER-OMP/npair_half_size_multi_newton_tri_omp.h

@@ -1,43 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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 NPAIR_CLASS
-
-NPairStyle(half/size/multi/newton/tri/omp,
-           NPairHalfSizeMultiNewtonTriOmp,
-           NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_TRI | NP_OMP)
-
-#else
-
-#ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_TRI_OMP_H
-#define LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_TRI_OMP_H
-
-#include "npair.h"
-
-namespace LAMMPS_NS {
-
-class NPairHalfSizeMultiNewtonTriOmp : public NPair {
- public:
-  NPairHalfSizeMultiNewtonTriOmp(class LAMMPS *);
-  ~NPairHalfSizeMultiNewtonTriOmp() {}
-  void build(class NeighList *);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-*/

src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "omp_compat.h"
-#include "npair_half_size_multi_newtoff_omp.h"
+#include "npair_half_size_multi_old_newtoff_omp.h"
 #include "npair_omp.h"
 #include "neigh_list.h"
 #include "atom.h"
@@ -24,7 +24,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeMultiNewtoffOmp::NPairHalfSizeMultiNewtoffOmp(LAMMPS *lmp) :
+NPairHalfSizeMultiNewtoffOldOmp::NPairHalfSizeMultiNewtoffOldOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
@@ -36,7 +36,7 @@ NPairHalfSizeMultiNewtoffOmp::NPairHalfSizeMultiNewtoffOmp(LAMMPS *lmp) :
    pair stored by me if j is ghost (also stored by proc owning j)
 ------------------------------------------------------------------------- */
 
-void NPairHalfSizeMultiNewtoffOmp::build(NeighList *list)
+void NPairHalfSizeMultiNewtoffOldOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
   const int history = list->history;

src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h

@@ -13,24 +13,24 @@
 
 #ifdef NPAIR_CLASS
 
-NPairStyle(half/size/multi/newtoff/omp,
+NPairStyle(half/size/multi/old/newtoff/omp,
-           NPairHalfSizeMultiNewtoffOmp,
+           NPairHalfSizeMultiOldNewtoffOmp,
-           NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTOFF | NP_OMP |
+           NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTOFF | NP_OMP |
            NP_ORTHO | NP_TRI)
 
 #else
 
-#ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTOFF_OMP_H
+#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTOFF_OMP_H
-#define LMP_NPAIR_HALF_SIZE_MULTI_NEWTOFF_OMP_H
+#define LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTOFF_OMP_H
 
 #include "npair.h"
 
 namespace LAMMPS_NS {
 
-class NPairHalfSizeMultiNewtoffOmp : public NPair {
+class NPairHalfSizeMultiOldNewtoffOmp : public NPair {
  public:
-  NPairHalfSizeMultiNewtoffOmp(class LAMMPS *);
+  NPairHalfSizeMultiOldNewtoffOmp(class LAMMPS *);
-  ~NPairHalfSizeMultiNewtoffOmp() {}
+  ~NPairHalfSizeMultiOldNewtoffOmp() {}
   void build(class NeighList *);
 };
 

src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "omp_compat.h"
-#include "npair_half_size_multi_newton_omp.h"
+#include "npair_half_size_multi_old_newton_omp.h"
 #include "npair_omp.h"
 #include "neigh_list.h"
 #include "atom.h"
@@ -24,7 +24,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeMultiNewtonOmp::NPairHalfSizeMultiNewtonOmp(LAMMPS *lmp) :
+NPairHalfSizeMultiNewtonOldOmp::NPairHalfSizeMultiNewtonOldOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
@@ -35,7 +35,7 @@ NPairHalfSizeMultiNewtonOmp::NPairHalfSizeMultiNewtonOmp(LAMMPS *lmp) :
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
 
-void NPairHalfSizeMultiNewtonOmp::build(NeighList *list)
+void NPairHalfSizeMultiNewtonOldOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
   const int history = list->history;

src/USER-OMP/npair_half_size_multi_old_newton_omp.h

@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   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 NPAIR_CLASS
+
+NPairStyle(half/size/multi/old/newton/omp,
+           NPairHalfSizeMultiOldNewtonOmp,
+           NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_OMP | NP_ORTHO)
+
+#else
+
+#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_OMP_H
+#define LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_OMP_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalfSizeMultiOldNewtonOmp : public NPair {
+ public:
+  NPairHalfSizeMultiOldNewtonOmp(class LAMMPS *);
+  ~NPairHalfSizeMultiOldNewtonOmp() {}
+  void build(class NeighList *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "omp_compat.h"
-#include "npair_half_size_multi_newton_tri_omp.h"
+#include "npair_half_size_multi_old_newton_tri_omp.h"
 #include "npair_omp.h"
 #include "neigh_list.h"
 #include "atom.h"
@@ -24,7 +24,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeMultiNewtonTriOmp::NPairHalfSizeMultiNewtonTriOmp(LAMMPS *lmp) :
+NPairHalfSizeMultiOldNewtonTriOmp::NPairHalfSizeMultiOldNewtonTriOmp(LAMMPS *lmp) :
   NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
@@ -35,7 +35,7 @@ NPairHalfSizeMultiNewtonTriOmp::NPairHalfSizeMultiNewtonTriOmp(LAMMPS *lmp) :
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
 
-void NPairHalfSizeMultiNewtonTriOmp::build(NeighList *list)
+void NPairHalfSizeMultiOldNewtonTriOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
   const int history = list->history;

src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h

@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   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 NPAIR_CLASS
+
+NPairStyle(half/size/multi/old/newton/tri/omp,
+           NPairHalfSizeMultiOldNewtonTriOmp,
+           NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_TRI | NP_OMP)
+
+#else
+
+#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_TRI_OMP_H
+#define LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_TRI_OMP_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalfSizeMultiOldNewtonTriOmp : public NPair {
+ public:
+  NPairHalfSizeMultiOldNewtonTriOmp(class LAMMPS *);
+  ~NPairHalfSizeMultiOldNewtonTriOmp() {}
+  void build(class NeighList *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

src/USER-OMP/npair_halffull_newtoff_omp.h

@@ -15,12 +15,12 @@
 
 NPairStyle(halffull/newtoff/omp,
            NPairHalffullNewtoffOmp,
-           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
            NP_ORTHO | NP_TRI |NP_OMP)
 
 NPairStyle(halffull/newtoff/skip/omp,
            NPairHalffullNewtoffOmp,
-           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
            NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP)
 #else
 

src/USER-OMP/npair_halffull_newton_omp.h

@@ -15,12 +15,12 @@
 
 NPairStyle(halffull/newton/omp,
            NPairHalffullNewtonOmp,
-           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_ORTHO | NP_TRI| NP_OMP)
 
 NPairStyle(halffull/newton/skip/omp,
            NPairHalffullNewtonOmp,
-           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP)
 
 #else

src/USER-OMP/npair_skip_omp.h

@@ -19,36 +19,36 @@
 NPairStyle(skip/omp,
            NPairSkip,
            NP_SKIP | NP_HALF | NP_FULL |
-           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP)
 
 NPairStyle(skip/half/respa/omp,
            NPairSkipRespa,
            NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
-           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP)
 
 NPairStyle(skip/half/size/omp,
            NPairSkipSize,
-           NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP)
 
 NPairStyle(skip/size/off2on/omp,
            NPairSkipSizeOff2on,
            NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
-           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP)
 
 NPairStyle(skip/size/off2on/oneside/omp,
            NPairSkipSizeOff2onOneside,
            NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
-           NP_NSQ | NP_BIN | NP_MULTI | NP_NEWTON | NP_NEWTOFF |
+           NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF |
            NP_ORTHO | NP_TRI | NP_OMP)
 
 NPairStyle(skip/ghost/omp,
            NPairSkip,
            NP_SKIP | NP_HALF | NP_FULL |
-           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST)
 
 #endif

src/comm.h

@@ -152,6 +152,7 @@ class Comm : protected Pointers {
   int ncores;                       // # of cores per node
   int coregrid[3];                  // 3d grid of cores within a node
   int user_coregrid[3];             // user request for cores in each dim
+  int multi2;                        // 1 if multi cutoff is intra-type cutoff
 
   void init_exchange();
   int rendezvous_irregular(int, char *, int, int, int *,
@@ -161,7 +162,6 @@ class Comm : protected Pointers {
                          int (*)(int, char *, int &, int *&, char *&, void *),
                          int, char *&, int, void *, int);
   void rendezvous_stats(int, int, int, int, int, int, bigint);
-  int multi2;                        // 1 if multi cutoff is intra-type cutoff
 
  public:
   enum{MULTIPLE};

src/nbin_standard.cpp

@@ -115,7 +115,7 @@ void NBinStandard::setup_bins(int style)
 
   // optimal bin size is roughly 1/2 the cutoff
   // for BIN style, binsize = 1/2 of max neighbor cutoff
-  // for MULTI style, binsize = 1/2 of min neighbor cutoff
+  // for MULTI_OLD style, binsize = 1/2 of min neighbor cutoff
   // special case of all cutoffs = 0.0, binsize = box size
 
   double binsize_optimal;

src/neighbor.cpp

@@ -58,6 +58,19 @@ using namespace NeighConst;
 
 enum{NONE,ALL,PARTIAL,TEMPLATE};
 
+static const char cite_neigh_multi_old[] =
+  "neighbor multi/old command:\n\n"
+  "@Article{Intveld08,\n"
+  " author =  {P.{\\,}J.~in{\\,}'t~Veld and S.{\\,}J.~Plimpton"
+  " and G.{\\,}S.~Grest},\n"
+  " title =   {Accurate and Efficient Methods for Modeling Colloidal\n"
+  "            Mixtures in an Explicit Solvent using Molecular Dynamics},\n"
+  " journal = {Comp.~Phys.~Comm.},\n"
+  " year =    2008,\n"
+  " volume =  179,\n"
+  " pages =   {320--329}\n"
+  "}\n\n";
+
 static const char cite_neigh_multi[] =
   "neighbor multi command:\n\n"
   "@Article{Intveld08,\n"
@@ -69,6 +82,13 @@ static const char cite_neigh_multi[] =
   " year =    2008,\n"
   " volume =  179,\n"
   " pages =   {320--329}\n"
+  "}\n\n"
+  "@article{Shire2020,\n"
+  " author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},\n"
+  " title = {DEM simulations of polydisperse media: efficient contact\n"
+  "          detection applied to investigate the quasi-static limit},\n"
+  " journal = {Computational Particle Mechanics},\n"
+  " year = {2020}\n"
   "}\n\n";
 
 //#define NEIGH_LIST_DEBUG 1
@@ -1622,10 +1642,10 @@ int Neighbor::choose_bin(NeighRequest *rq)
 
     // neighbor style is BIN or MULTI or MULTI2 and must match
 
-    if (style == Neighbor::BIN || style == Neighbor::MULTI) {
+    if (style == Neighbor::BIN || style == Neighbor::MULTI_OLD) {
       if (!(mask & NB_STANDARD)) continue;
-    } else if (style == Neighbor::MULTI2) {
+    } else if (style == Neighbor::MULTI) {
-      if (!(mask & NB_MULTI2)) continue;
+      if (!(mask & NB_MULTI)) continue;
     }
 
     return i+1;
@@ -1695,14 +1715,14 @@ int Neighbor::choose_stencil(NeighRequest *rq)
     if (!rq->ghost != !(mask & NS_GHOST)) continue;
     if (!rq->ssa != !(mask & NS_SSA)) continue;
 
-    // neighbor style is one of BIN, MULTI, or MULTI2 and must match
+    // neighbor style is one of BIN, MULTI_OLD, or MULTI and must match
 
     if (style == Neighbor::BIN) {
       if (!(mask & NS_BIN)) continue;
+    } else if (style == Neighbor::MULTI_OLD) {
+      if (!(mask & NS_MULTI_OLD)) continue;
     } else if (style == Neighbor::MULTI) {
       if (!(mask & NS_MULTI)) continue;
-    } else if (style == Neighbor::MULTI2) {
-      if (!(mask & NS_MULTI2)) continue;
     }
 
     // dimension is 2 or 3 and must match
@@ -1832,16 +1852,16 @@ int Neighbor::choose_pair(NeighRequest *rq)
     if (!rq->halffull != !(mask & NP_HALF_FULL)) continue;
     if (!rq->off2on != !(mask & NP_OFF2ON)) continue;
 
-    // neighbor style is one of NSQ, BIN, MULTI, or MULTI2 and must match
+    // neighbor style is one of NSQ, BIN, MULTI_OLD, or MULTI and must match
 
     if (style == Neighbor::NSQ) {
       if (!(mask & NP_NSQ)) continue;
     } else if (style == Neighbor::BIN) {
       if (!(mask & NP_BIN)) continue;
+    } else if (style == Neighbor::MULTI_OLD) {
+      if (!(mask & NP_MULTI_OLD)) continue;
     } else if (style == Neighbor::MULTI) {
       if (!(mask & NP_MULTI)) continue;
-    } else if (style == Neighbor::MULTI2) {
-      if (!(mask & NP_MULTI2)) continue;
     }
 
     // domain triclinic flag is on or off and must match
@@ -2211,9 +2231,10 @@ void Neighbor::set(int narg, char **arg)
   if (strcmp(arg[1],"nsq") == 0) style = Neighbor::NSQ;
   else if (strcmp(arg[1],"bin") == 0) style = Neighbor::BIN;
   else if (strcmp(arg[1],"multi") == 0) style = Neighbor::MULTI;
-  else if (strcmp(arg[1],"multi2") == 0) style = Neighbor::MULTI2;
+  else if (strcmp(arg[1],"multi/old") == 0) style = Neighbor::MULTI_OLD;
   else error->all(FLERR,"Illegal neighbor command");
 
+  if (style == Neighbor::MULTI_OLD && lmp->citeme) lmp->citeme->add(cite_neigh_multi_old);
   if (style == Neighbor::MULTI && lmp->citeme) lmp->citeme->add(cite_neigh_multi);
 }
 

src/neighbor.h

@@ -20,8 +20,8 @@ namespace LAMMPS_NS {
 
 class Neighbor : protected Pointers {
  public:
-  enum{NSQ,BIN,MULTI,MULTI2};
+  enum{NSQ,BIN,MULTI_OLD,MULTI};
-  int style;                       // 0,1,2 = nsq, bin, multi
+  int style;                       // 0,1,2 = nsq, bin, multi/old, multi
   int every;                       // build every this many steps
   int delay;                       // delay build for this many steps
   int dist_check;                  // 0 = always build, 1 = only if 1/2 dist
@@ -239,7 +239,7 @@ namespace NeighConst {
   static const int NB_KOKKOS_DEVICE = 1<<1;
   static const int NB_KOKKOS_HOST   = 1<<2;
   static const int NB_SSA           = 1<<3;
-  static const int NB_MULTI2        = 1<<4; 
+  static const int NB_MULTI         = 1<<4; 
   static const int NB_STANDARD      = 1<<5;
 
   static const int NS_BIN           = 1<<0;
@@ -252,7 +252,7 @@ namespace NeighConst {
   static const int NS_TRI           = 1<<7;
   static const int NS_GHOST         = 1<<8;
   static const int NS_SSA           = 1<<9;
-  static const int NS_MULTI2        = 1<<10;
+  static const int NS_MULTI_OLD     = 1<<10;
 
   static const int NP_NSQ           = 1<<0;
   static const int NP_BIN           = 1<<1;
@@ -279,7 +279,7 @@ namespace NeighConst {
   static const int NP_SKIP          = 1<<22;
   static const int NP_HALF_FULL     = 1<<23;
   static const int NP_OFF2ON        = 1<<24;
-  static const int NP_MULTI2        = 1<<25;
+  static const int NP_MULTI_OLD     = 1<<25;
 }
 
 }

src/npair_full_multi_old.cpp

@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "npair_full_multi.h"
+#include "npair_full_multi_old.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
@@ -24,7 +24,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairFullMulti::NPairFullMulti(LAMMPS *lmp) : NPair(lmp) {}
+NPairFullMultiOld::NPairFullMultiOld(LAMMPS *lmp) : NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
    binned neighbor list construction for all neighbors
@@ -32,7 +32,7 @@ NPairFullMulti::NPairFullMulti(LAMMPS *lmp) : NPair(lmp) {}
    every neighbor pair appears in list of both atoms i and j
 ------------------------------------------------------------------------- */
 
-void NPairFullMulti::build(NeighList *list)
+void NPairFullMultiOld::build(NeighList *list)
 {
   int i,j,k,n,itype,jtype,ibin,which,ns,imol,iatom,moltemplate;
   tagint tagprev;

src/npair_full_multi_old.h

@@ -13,23 +13,23 @@
 
 #ifdef NPAIR_CLASS
 
-NPairStyle(full/multi,
+NPairStyle(full/multi/old,
-           NPairFullMulti,
+           NPairFullMultiOld,
-           NP_FULL | NP_MULTI | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
+           NP_FULL | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else
 
-#ifndef LMP_NPAIR_FULL_MULTI_H
+#ifndef LMP_NPAIR_FULL_MULTI_OLD_H
-#define LMP_NPAIR_FULL_MULTI_H
+#define LMP_NPAIR_FULL_MULTI_OLD_H
 
 #include "npair.h"
 
 namespace LAMMPS_NS {
 
-class NPairFullMulti : public NPair {
+class NPairFullMultiOld : public NPair {
  public:
-  NPairFullMulti(class LAMMPS *);
+  NPairFullMultiOld(class LAMMPS *);
-  ~NPairFullMulti() {}
+  ~NPairFullMultiOld() {}
   void build(class NeighList *);
 };
 

src/npair_half_multi_old_newtoff.cpp

@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "npair_half_multi_newtoff.h"
+#include "npair_half_multi_old_newtoff.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
@@ -24,7 +24,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfMultiNewtoff::NPairHalfMultiNewtoff(LAMMPS *lmp) : NPair(lmp) {}
+NPairHalfMultiOldNewtoff::NPairHalfMultiOldNewtoff(LAMMPS *lmp) : NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
    binned neighbor list construction with partial Newton's 3rd law
@@ -34,7 +34,7 @@ NPairHalfMultiNewtoff::NPairHalfMultiNewtoff(LAMMPS *lmp) : NPair(lmp) {}
    pair stored by me if j is ghost (also stored by proc owning j)
 ------------------------------------------------------------------------- */
 
-void NPairHalfMultiNewtoff::build(NeighList *list)
+void NPairHalfMultiOldNewtoff::build(NeighList *list)
 {
   int i,j,k,n,itype,jtype,ibin,which,ns,imol,iatom,moltemplate;
   tagint tagprev;

src/npair_half_multi_old_newtoff.h

@@ -13,23 +13,23 @@
 
 #ifdef NPAIR_CLASS
 
-NPairStyle(half/multi/newton,
+NPairStyle(half/multi/old/newtoff,
-           NPairHalfMultiNewton,
+           NPairHalfMultiOldNewtoff,
-           NP_HALF | NP_MULTI | NP_NEWTON | NP_ORTHO)
+           NP_HALF | NP_MULTI_OLD | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else
 
-#ifndef LMP_NPAIR_HALF_MULTI_NEWTON_H
+#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTOFF_H
-#define LMP_NPAIR_HALF_MULTI_NEWTON_H
+#define LMP_NPAIR_HALF_MULTI_OLD_NEWTOFF_H
 
 #include "npair.h"
 
 namespace LAMMPS_NS {
 
-class NPairHalfMultiNewton : public NPair {
+class NPairHalfMultiOldNewtoff : public NPair {
  public:
-  NPairHalfMultiNewton(class LAMMPS *);
+  NPairHalfMultiOldNewtoff(class LAMMPS *);
-  ~NPairHalfMultiNewton() {}
+  ~NPairHalfMultiOldNewtoff() {}
   void build(class NeighList *);
 };
 

src/npair_half_multi_old_newton.cpp

@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "npair_half_multi_newton.h"
+#include "npair_half_multi_old_newton.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
@@ -24,7 +24,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfMultiNewton::NPairHalfMultiNewton(LAMMPS *lmp) : NPair(lmp) {}
+NPairHalfMultiOldNewton::NPairHalfMultiOldNewton(LAMMPS *lmp) : NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
    binned neighbor list construction with full Newton's 3rd law
@@ -33,7 +33,7 @@ NPairHalfMultiNewton::NPairHalfMultiNewton(LAMMPS *lmp) : NPair(lmp) {}
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
 
-void NPairHalfMultiNewton::build(NeighList *list)
+void NPairHalfMultiOldNewton::build(NeighList *list)
 {
   int i,j,k,n,itype,jtype,ibin,which,ns,imol,iatom,moltemplate;
   tagint tagprev;

src/npair_half_multi_old_newton.h

@@ -13,23 +13,23 @@
 
 #ifdef NPAIR_CLASS
 
-NPairStyle(half/multi/newtoff,
+NPairStyle(half/multi/old/newton,
-           NPairHalfMultiNewtoff,
+           NPairHalfMultiOldNewton,
-           NP_HALF | NP_MULTI | NP_NEWTOFF | NP_ORTHO | NP_TRI)
+           NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_ORTHO)
 
 #else
 
-#ifndef LMP_NPAIR_HALF_MULTI_NEWTOFF_H
+#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTON_H
-#define LMP_NPAIR_HALF_MULTI_NEWTOFF_H
+#define LMP_NPAIR_HALF_MULTI_OLD_NEWTON_H
 
 #include "npair.h"
 
 namespace LAMMPS_NS {
 
-class NPairHalfMultiNewtoff : public NPair {
+class NPairHalfMultiOldNewton : public NPair {
  public:
-  NPairHalfMultiNewtoff(class LAMMPS *);
+  NPairHalfMultiOldNewton(class LAMMPS *);
-  ~NPairHalfMultiNewtoff() {}
+  ~NPairHalfMultiOldNewton() {}
   void build(class NeighList *);
 };
 

src/npair_half_multi_old_newton_tri.cpp

@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "npair_half_multi_newton_tri.h"
+#include "npair_half_multi_old_newton_tri.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
@@ -24,7 +24,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfMultiNewtonTri::NPairHalfMultiNewtonTri(LAMMPS *lmp) : NPair(lmp) {}
+NPairHalfMultiOldNewtonTri::NPairHalfMultiOldNewtonTri(LAMMPS *lmp) : NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
    binned neighbor list construction with Newton's 3rd law for triclinic
@@ -33,7 +33,7 @@ NPairHalfMultiNewtonTri::NPairHalfMultiNewtonTri(LAMMPS *lmp) : NPair(lmp) {}
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
 
-void NPairHalfMultiNewtonTri::build(NeighList *list)
+void NPairHalfMultiOldNewtonTri::build(NeighList *list)
 {
   int i,j,k,n,itype,jtype,ibin,which,ns,imol,iatom,moltemplate;
   tagint tagprev;

src/npair_half_multi_old_newton_tri.h

@@ -13,23 +13,23 @@
 
 #ifdef NPAIR_CLASS
 
-NPairStyle(half/multi/newton/tri,
+NPairStyle(half/multi/old/newton/tri,
-           NPairHalfMultiNewtonTri,
+           NPairHalfMultiOldNewtonTri,
-           NP_HALF | NP_MULTI | NP_NEWTON | NP_TRI)
+           NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_TRI)
 
 #else
 
-#ifndef LMP_NPAIR_HALF_MULTI_NEWTON_TRI_H
+#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTON_TRI_H
-#define LMP_NPAIR_HALF_MULTI_NEWTON_TRI_H
+#define LMP_NPAIR_HALF_MULTI_OLD_NEWTON_TRI_H
 
 #include "npair.h"
 
 namespace LAMMPS_NS {
 
-class NPairHalfMultiNewtonTri : public NPair {
+class NPairHalfMultiOldNewtonTri : public NPair {
  public:
-  NPairHalfMultiNewtonTri(class LAMMPS *);
+  NPairHalfMultiOldNewtonTri(class LAMMPS *);
-  ~NPairHalfMultiNewtonTri() {}
+  ~NPairHalfMultiOldNewtonTri() {}
   void build(class NeighList *);
 };
 

src/npair_half_size_multi_newtoff.h

@@ -1,46 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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 NPAIR_CLASS
-
-NPairStyle(half/size/multi/newtoff,
-           NPairHalfSizeMultiNewtoff,
-           NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTOFF | NP_ORTHO | NP_TRI)
-
-#else
-
-#ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTOFF_H
-#define LMP_NPAIR_HALF_SIZE_MULTI_NEWTOFF_H
-
-#include "npair.h"
-
-namespace LAMMPS_NS {
-
-class NPairHalfSizeMultiNewtoff : public NPair {
- public:
-  NPairHalfSizeMultiNewtoff(class LAMMPS *);
-  ~NPairHalfSizeMultiNewtoff() {}
-  void build(class NeighList *);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Neighbor list overflow, boost neigh_modify one
-
-UNDOCUMENTED
-*/

src/npair_half_size_multi_newton.h

@@ -1,46 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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 NPAIR_CLASS
-
-NPairStyle(half/size/multi/newton,
-           NPairHalfSizeMultiNewton,
-           NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_ORTHO)
-
-#else
-
-#ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_H
-#define LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_H
-
-#include "npair.h"
-
-namespace LAMMPS_NS {
-
-class NPairHalfSizeMultiNewton : public NPair {
- public:
-  NPairHalfSizeMultiNewton(class LAMMPS *);
-  ~NPairHalfSizeMultiNewton() {}
-  void build(class NeighList *);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Neighbor list overflow, boost neigh_modify one
-
-UNDOCUMENTED
-*/

src/npair_half_size_multi_newton_tri.h

@@ -1,46 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   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 NPAIR_CLASS
-
-NPairStyle(half/size/multi/newton/tri,
-           NPairHalfSizeMultiNewtonTri,
-           NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_TRI)
-
-#else
-
-#ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_TRI_H
-#define LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_TRI_H
-
-#include "npair.h"
-
-namespace LAMMPS_NS {
-
-class NPairHalfSizeMultiNewtonTri : public NPair {
- public:
-  NPairHalfSizeMultiNewtonTri(class LAMMPS *);
-  ~NPairHalfSizeMultiNewtonTri() {}
-  void build(class NeighList *);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Neighbor list overflow, boost neigh_modify one
-
-UNDOCUMENTED
-*/

src/npair_half_size_multi_old_newtoff.cpp

@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "npair_half_size_multi_newtoff.h"
+#include "npair_half_size_multi_old_newtoff.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
@@ -22,7 +22,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeMultiNewtoff::NPairHalfSizeMultiNewtoff(LAMMPS *lmp) : NPair(lmp) {}
+NPairHalfSizeMultiOldNewtoff::NPairHalfSizeMultiOldNewtoff(LAMMPS *lmp) : NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
    size particles
@@ -33,7 +33,7 @@ NPairHalfSizeMultiNewtoff::NPairHalfSizeMultiNewtoff(LAMMPS *lmp) : NPair(lmp) {
    pair stored by me if j is ghost (also stored by proc owning j)
 ------------------------------------------------------------------------- */
 
-void NPairHalfSizeMultiNewtoff::build(NeighList *list)
+void NPairHalfSizeMultiOldNewtoff::build(NeighList *list)
 {
   int i,j,k,m,n,itype,jtype,ibin,ns;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;

src/npair_half_size_multi_old_newtoff.h

@@ -0,0 +1,46 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   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 NPAIR_CLASS
+
+NPairStyle(half/size/multi/old/newtoff,
+           NPairHalfSizeMultiOldNewtoff,
+           NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTOFF | NP_ORTHO | NP_TRI)
+
+#else
+
+#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTOFF_H
+#define LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTOFF_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalfSizeMultiOldNewtoff : public NPair {
+ public:
+  NPairHalfSizeMultiOldNewtoff(class LAMMPS *);
+  ~NPairHalfSizeMultiOldNewtoff() {}
+  void build(class NeighList *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Neighbor list overflow, boost neigh_modify one
+
+UNDOCUMENTED
+*/

src/npair_half_size_multi_old_newton.cpp

@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "npair_half_size_multi_newton.h"
+#include "npair_half_size_multi_old_newton.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
@@ -22,7 +22,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeMultiNewton::NPairHalfSizeMultiNewton(LAMMPS *lmp) : NPair(lmp) {}
+NPairHalfSizeMultiOldNewton::NPairHalfSizeMultiOldNewton(LAMMPS *lmp) : NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
    size particles
@@ -32,7 +32,7 @@ NPairHalfSizeMultiNewton::NPairHalfSizeMultiNewton(LAMMPS *lmp) : NPair(lmp) {}
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
 
-void NPairHalfSizeMultiNewton::build(NeighList *list)
+void NPairHalfSizeMultiOldNewton::build(NeighList *list)
 {
   int i,j,k,m,n,itype,jtype,ibin,ns;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;

src/npair_half_size_multi_old_newton.h

@@ -0,0 +1,46 @@
+g/* -*- c++ -*- ----------------------------------------------------------
+   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 NPAIR_CLASS
+
+NPairStyle(half/size/multi/old/newton,
+           NPairHalfSizeMultiOldNewton,
+           NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_ORTHO)
+
+#else
+
+#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_H
+#define LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalfSizeMultiOldNewton : public NPair {
+ public:
+  NPairHalfSizeMultiOldNewton(class LAMMPS *);
+  ~NPairHalfSizeMultiOldNewton() {}
+  void build(class NeighList *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Neighbor list overflow, boost neigh_modify one
+
+UNDOCUMENTED
+*/

src/npair_half_size_multi_old_newton_tri.cpp

@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+re/* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "npair_half_size_multi_newton_tri.h"
+#include "npair_half_size_multi_old_newton_tri.h"
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
@@ -22,7 +22,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfSizeMultiNewtonTri::NPairHalfSizeMultiNewtonTri(LAMMPS *lmp) : NPair(lmp) {}
+NPairHalfSizeMultiOldNewtonTri::NPairHalfSizeMultiOldNewtonTri(LAMMPS *lmp) : NPair(lmp) {}
 
 /* ----------------------------------------------------------------------
    binned neighbor list construction with Newton's 3rd law for triclinic
@@ -31,7 +31,7 @@ NPairHalfSizeMultiNewtonTri::NPairHalfSizeMultiNewtonTri(LAMMPS *lmp) : NPair(lm
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
 
-void NPairHalfSizeMultiNewtonTri::build(NeighList *list)
+void NPairHalfSizeMultiOldNewtonTri::build(NeighList *list)
 {
   int i,j,k,m,n,itype,jtype,ibin,ns;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;

src/npair_half_size_multi_old_newton_tri.h

@@ -0,0 +1,46 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   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 NPAIR_CLASS
+
+NPairStyle(half/size/multi/old/newton/tri,
+           NPairHalfSizeMultiOldNewtonTri,
+           NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_TRI)
+
+#else
+
+#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_TRI_H
+#define LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_TRI_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalfSizeMultiOldNewtonTri : public NPair {
+ public:
+  NPairHalfSizeMultiOldNewtonTri(class LAMMPS *);
+  ~NPairHalfSizeMultiOldNewtonTri() {}
+  void build(class NeighList *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Neighbor list overflow, boost neigh_modify one
+
+UNDOCUMENTED
+*/

src/npair_halffull_newtoff.h

@@ -15,22 +15,22 @@
 
 NPairStyle(halffull/newtoff,
            NPairHalffullNewtoff,
-           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
            NP_ORTHO | NP_TRI)
 
 NPairStyle(halffull/newtoff/skip,
            NPairHalffullNewtoff,
-           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
            NP_ORTHO | NP_TRI | NP_SKIP)
 
 NPairStyle(halffull/newtoff/ghost,
            NPairHalffullNewtoff,
-           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
            NP_ORTHO | NP_TRI | NP_GHOST)
 
 NPairStyle(halffull/newtoff/skip/ghost,
            NPairHalffullNewtoff,
-           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
            NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST)
 
 #else

src/npair_halffull_newton.h

@@ -15,12 +15,12 @@
 
 NPairStyle(halffull/newton,
            NPairHalffullNewton,
-           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_ORTHO | NP_TRI)
 
 NPairStyle(halffull/newton/skip,
            NPairHalffullNewton,
-           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_ORTHO | NP_TRI | NP_SKIP)
 
 #else

src/npair_skip.h

@@ -16,13 +16,13 @@
 NPairStyle(skip,
            NPairSkip,
            NP_SKIP | NP_HALF | NP_FULL |
-           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 NPairStyle(skip/ghost,
            NPairSkip,
            NP_SKIP | NP_HALF | NP_FULL |
-           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST)
 
 #else

src/npair_skip_respa.h

@@ -16,7 +16,7 @@
 NPairStyle(skip/half/respa,
            NPairSkipRespa,
            NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
-           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else

src/npair_skip_size.h

@@ -15,7 +15,7 @@
 
 NPairStyle(skip/half/size,
            NPairSkipSize,
-           NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else

src/npair_skip_size_off2on.h

@@ -16,7 +16,7 @@
 NPairStyle(skip/size/off2on,
            NPairSkipSizeOff2on,
            NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
-           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
            NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
 
 #else

src/npair_skip_size_off2on_oneside.h

@@ -16,7 +16,7 @@
 NPairStyle(skip/size/off2on/oneside,
            NPairSkipSizeOff2onOneside,
            NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
-           NP_NSQ | NP_BIN | NP_MULTI | NP_NEWTON | NP_NEWTOFF |
+           NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF |
            NP_ORTHO | NP_TRI)
 
 #else