From 0549da668d1556dddcd49c5f031732ff82dda0ca Mon Sep 17 00:00:00 2001 From: Joel Clemmer Date: Sat, 19 Dec 2020 16:06:47 -0700 Subject: [PATCH] Renaming multi->multi/old, updating lmpcite --- ...i_omp.cpp => npair_full_multi_old_omp.cpp} | 6 +-- ...multi_omp.h => npair_full_multi_old_omp.h} | 16 +++---- ...p => npair_half_multi_old_newtoff_omp.cpp} | 6 +-- ...p.h => npair_half_multi_old_newtoff_omp.h} | 16 +++---- ...pp => npair_half_multi_old_newton_omp.cpp} | 6 +-- ...mp.h => npair_half_multi_old_newton_omp.h} | 16 +++---- ...> npair_half_multi_old_newton_tri_omp.cpp} | 6 +-- ... => npair_half_multi_old_newton_tri_omp.h} | 16 +++---- .../npair_half_size_multi_newton_omp.h | 43 ----------------- .../npair_half_size_multi_newton_tri_omp.h | 43 ----------------- ...npair_half_size_multi_old_newtoff_omp.cpp} | 6 +-- ...> npair_half_size_multi_old_newtoff_omp.h} | 16 +++---- ... npair_half_size_multi_old_newton_omp.cpp} | 6 +-- .../npair_half_size_multi_old_newton_omp.h | 43 +++++++++++++++++ ...ir_half_size_multi_old_newton_tri_omp.cpp} | 6 +-- ...npair_half_size_multi_old_newton_tri_omp.h | 43 +++++++++++++++++ src/USER-OMP/npair_halffull_newtoff_omp.h | 4 +- src/USER-OMP/npair_halffull_newton_omp.h | 4 +- src/USER-OMP/npair_skip_omp.h | 12 ++--- src/comm.h | 2 +- src/nbin_standard.cpp | 2 +- src/neighbor.cpp | 41 +++++++++++++---- src/neighbor.h | 10 ++-- ...ull_multi.cpp => npair_full_multi_old.cpp} | 6 +-- ...ir_full_multi.h => npair_full_multi_old.h} | 16 +++---- ...f.cpp => npair_half_multi_old_newtoff.cpp} | 6 +-- ...ewton.h => npair_half_multi_old_newtoff.h} | 16 +++---- ...on.cpp => npair_half_multi_old_newton.cpp} | 6 +-- ...ewtoff.h => npair_half_multi_old_newton.h} | 16 +++---- ...pp => npair_half_multi_old_newton_tri.cpp} | 6 +-- ...ri.h => npair_half_multi_old_newton_tri.h} | 16 +++---- src/npair_half_size_multi_newtoff.h | 46 ------------------- src/npair_half_size_multi_newton.h | 46 ------------------- src/npair_half_size_multi_newton_tri.h | 46 ------------------- ... => npair_half_size_multi_old_newtoff.cpp} | 6 +-- src/npair_half_size_multi_old_newtoff.h | 46 +++++++++++++++++++ ...p => npair_half_size_multi_old_newton.cpp} | 6 +-- src/npair_half_size_multi_old_newton.h | 46 +++++++++++++++++++ ... npair_half_size_multi_old_newton_tri.cpp} | 8 ++-- src/npair_half_size_multi_old_newton_tri.h | 46 +++++++++++++++++++ src/npair_halffull_newtoff.h | 8 ++-- src/npair_halffull_newton.h | 4 +- src/npair_skip.h | 4 +- src/npair_skip_respa.h | 2 +- src/npair_skip_size.h | 2 +- src/npair_skip_size_off2on.h | 2 +- src/npair_skip_size_off2on_oneside.h | 2 +- 47 files changed, 399 insertions(+), 378 deletions(-) rename src/USER-OMP/{npair_full_multi_omp.cpp => npair_full_multi_old_omp.cpp} (96%) rename src/USER-OMP/{npair_full_multi_omp.h => npair_full_multi_old_omp.h} (73%) rename src/USER-OMP/{npair_half_multi_newtoff_omp.cpp => npair_half_multi_old_newtoff_omp.cpp} (95%) rename src/USER-OMP/{npair_half_multi_newton_tri_omp.h => npair_half_multi_old_newtoff_omp.h} (67%) rename src/USER-OMP/{npair_half_multi_newton_omp.cpp => npair_half_multi_old_newton_omp.cpp} (96%) rename src/USER-OMP/{npair_half_multi_newton_omp.h => npair_half_multi_old_newton_omp.h} (68%) rename src/USER-OMP/{npair_half_multi_newton_tri_omp.cpp => npair_half_multi_old_newton_tri_omp.cpp} (96%) rename src/USER-OMP/{npair_half_multi_newtoff_omp.h => npair_half_multi_old_newton_tri_omp.h} (67%) delete mode 100644 src/USER-OMP/npair_half_size_multi_newton_omp.h delete mode 100644 src/USER-OMP/npair_half_size_multi_newton_tri_omp.h rename src/USER-OMP/{npair_half_size_multi_newtoff_omp.cpp => npair_half_size_multi_old_newtoff_omp.cpp} (95%) rename src/USER-OMP/{npair_half_size_multi_newtoff_omp.h => npair_half_size_multi_old_newtoff_omp.h} (67%) rename src/USER-OMP/{npair_half_size_multi_newton_omp.cpp => npair_half_size_multi_old_newton_omp.cpp} (95%) create mode 100644 src/USER-OMP/npair_half_size_multi_old_newton_omp.h rename src/USER-OMP/{npair_half_size_multi_newton_tri_omp.cpp => npair_half_size_multi_old_newton_tri_omp.cpp} (95%) create mode 100644 src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h rename src/{npair_full_multi.cpp => npair_full_multi_old.cpp} (96%) rename src/{npair_full_multi.h => npair_full_multi_old.h} (73%) rename src/{npair_half_multi_newtoff.cpp => npair_half_multi_old_newtoff.cpp} (95%) rename src/{npair_half_multi_newton.h => npair_half_multi_old_newtoff.h} (71%) rename src/{npair_half_multi_newton.cpp => npair_half_multi_old_newton.cpp} (96%) rename src/{npair_half_multi_newtoff.h => npair_half_multi_old_newton.h} (72%) rename src/{npair_half_multi_newton_tri.cpp => npair_half_multi_old_newton_tri.cpp} (96%) rename src/{npair_half_multi_newton_tri.h => npair_half_multi_old_newton_tri.h} (70%) delete mode 100644 src/npair_half_size_multi_newtoff.h delete mode 100644 src/npair_half_size_multi_newton.h delete mode 100644 src/npair_half_size_multi_newton_tri.h rename src/{npair_half_size_multi_newtoff.cpp => npair_half_size_multi_old_newtoff.cpp} (94%) create mode 100644 src/npair_half_size_multi_old_newtoff.h rename src/{npair_half_size_multi_newton.cpp => npair_half_size_multi_old_newton.cpp} (95%) create mode 100644 src/npair_half_size_multi_old_newton.h rename src/{npair_half_size_multi_newton_tri.cpp => npair_half_size_multi_old_newton_tri.cpp} (92%) create mode 100644 src/npair_half_size_multi_old_newton_tri.h diff --git a/src/USER-OMP/npair_full_multi_omp.cpp b/src/USER-OMP/npair_full_multi_old_omp.cpp similarity index 96% rename from src/USER-OMP/npair_full_multi_omp.cpp rename to src/USER-OMP/npair_full_multi_old_omp.cpp index ce17b4a5a9..ef4c4ef5e4 100644 --- a/src/USER-OMP/npair_full_multi_omp.cpp +++ b/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; diff --git a/src/USER-OMP/npair_full_multi_omp.h b/src/USER-OMP/npair_full_multi_old_omp.h similarity index 73% rename from src/USER-OMP/npair_full_multi_omp.h rename to src/USER-OMP/npair_full_multi_old_omp.h index 882e649183..2c1711f257 100644 --- a/src/USER-OMP/npair_full_multi_omp.h +++ b/src/USER-OMP/npair_full_multi_old_omp.h @@ -13,24 +13,24 @@ #ifdef NPAIR_CLASS -NPairStyle(full/multi/omp, - NPairFullMultiOmp, - NP_FULL | NP_MULTI | NP_OMP | +NPairStyle(full/multi/old/omp, + NPairFullMultiOldOmp, + NP_FULL | NP_MULTI_OLD | NP_OMP | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) #else -#ifndef LMP_NPAIR_FULL_MULTI_OMP_H -#define LMP_NPAIR_FULL_MULTI_OMP_H +#ifndef LMP_NPAIR_FULL_MULTI_OLD_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 *); - ~NPairFullMultiOmp() {} + NPairFullMultiOldOmp(class LAMMPS *); + ~NPairFullMultiOldOmp() {} void build(class NeighList *); }; diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp similarity index 95% rename from src/USER-OMP/npair_half_multi_newtoff_omp.cpp rename to src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp index 2bc90838d6..2839ebfa14 100644 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp +++ b/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; diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.h b/src/USER-OMP/npair_half_multi_old_newtoff_omp.h similarity index 67% rename from src/USER-OMP/npair_half_multi_newton_tri_omp.h rename to src/USER-OMP/npair_half_multi_old_newtoff_omp.h index 80faf8188f..0487be35ef 100644 --- a/src/USER-OMP/npair_half_multi_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_multi_old_newtoff_omp.h @@ -13,23 +13,23 @@ #ifdef NPAIR_CLASS -NPairStyle(half/multi/newton/tri/omp, - NPairHalfMultiNewtonTriOmp, - NP_HALF | NP_MULTI | NP_NEWTON | NP_TRI | NP_OMP) +NPairStyle(half/multi/old/newtoff/omp, + NPairHalfMultiOldNewtoffOmp, + NP_HALF | NP_MULTI_OLD | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI) #else -#ifndef LMP_NPAIR_HALF_MULTI_NEWTON_TRI_OMP_H -#define LMP_NPAIR_HALF_MULTI_NEWTON_TRI_OMP_H +#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTOFF_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 *); - ~NPairHalfMultiNewtonTriOmp() {} + NPairHalfMultiOldNewtoffOmp(class LAMMPS *); + ~NPairHalfMultiOldNewtoffOmp() {} void build(class NeighList *); }; diff --git a/src/USER-OMP/npair_half_multi_newton_omp.cpp b/src/USER-OMP/npair_half_multi_old_newton_omp.cpp similarity index 96% rename from src/USER-OMP/npair_half_multi_newton_omp.cpp rename to src/USER-OMP/npair_half_multi_old_newton_omp.cpp index dbaad2adec..bc77cc518b 100644 --- a/src/USER-OMP/npair_half_multi_newton_omp.cpp +++ b/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; diff --git a/src/USER-OMP/npair_half_multi_newton_omp.h b/src/USER-OMP/npair_half_multi_old_newton_omp.h similarity index 68% rename from src/USER-OMP/npair_half_multi_newton_omp.h rename to src/USER-OMP/npair_half_multi_old_newton_omp.h index 85df36bb09..145ef9d0be 100644 --- a/src/USER-OMP/npair_half_multi_newton_omp.h +++ b/src/USER-OMP/npair_half_multi_old_newton_omp.h @@ -13,23 +13,23 @@ #ifdef NPAIR_CLASS -NPairStyle(half/multi/newton/omp, - NPairHalfMultiNewtonOmp, - NP_HALF | NP_MULTI | NP_NEWTON | NP_OMP | NP_ORTHO) +NPairStyle(half/multi/old/newton/omp, + NPairHalfMultiOldNewtonOmp, + NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_OMP | NP_ORTHO) #else -#ifndef LMP_NPAIR_HALF_MULTI_NEWTON_OMP_H -#define LMP_NPAIR_HALF_MULTI_NEWTON_OMP_H +#ifndef LMP_NPAIR_HALF_MULTI_OLD_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 *); - ~NPairHalfMultiNewtonOmp() {} + NPairHalfMultiOldNewtonOmp(class LAMMPS *); + ~NPairHalfMultiOldNewtonOmp() {} void build(class NeighList *); }; diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp similarity index 96% rename from src/USER-OMP/npair_half_multi_newton_tri_omp.cpp rename to src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp index dd219a616e..3d5a577396 100644 --- a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp +++ b/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; diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.h b/src/USER-OMP/npair_half_multi_old_newton_tri_omp.h similarity index 67% rename from src/USER-OMP/npair_half_multi_newtoff_omp.h rename to src/USER-OMP/npair_half_multi_old_newton_tri_omp.h index a7aebf6579..29bb456570 100644 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.h +++ b/src/USER-OMP/npair_half_multi_old_newton_tri_omp.h @@ -13,23 +13,23 @@ #ifdef NPAIR_CLASS -NPairStyle(half/multi/newtoff/omp, - NPairHalfMultiNewtoffOmp, - NP_HALF | NP_MULTI | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI) +NPairStyle(half/multi/old/newton/tri/omp, + NPairHalfMultiOldNewtonTriOmp, + NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_TRI | NP_OMP) #else -#ifndef LMP_NPAIR_HALF_MULTI_NEWTOFF_OMP_H -#define LMP_NPAIR_HALF_MULTI_NEWTOFF_OMP_H +#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTON_TRI_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 *); - ~NPairHalfMultiNewtoffOmp() {} + NPairHalfMultiOldNewtonTriOmp(class LAMMPS *); + ~NPairHalfMultiOldNewtonTriOmp() {} void build(class NeighList *); }; diff --git a/src/USER-OMP/npair_half_size_multi_newton_omp.h b/src/USER-OMP/npair_half_size_multi_newton_omp.h deleted file mode 100644 index 03d712145f..0000000000 --- a/src/USER-OMP/npair_half_size_multi_newton_omp.h +++ /dev/null @@ -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: - -*/ diff --git a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h deleted file mode 100644 index 6e936c8da4..0000000000 --- a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h +++ /dev/null @@ -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: - -*/ diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp similarity index 95% rename from src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp rename to src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp index 33722eb9d3..e3001185c1 100644 --- a/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp +++ b/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; diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.h b/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h similarity index 67% rename from src/USER-OMP/npair_half_size_multi_newtoff_omp.h rename to src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h index dd883d7f3c..b7a7d9f4ac 100644 --- a/src/USER-OMP/npair_half_size_multi_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h @@ -13,24 +13,24 @@ #ifdef NPAIR_CLASS -NPairStyle(half/size/multi/newtoff/omp, - NPairHalfSizeMultiNewtoffOmp, - NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTOFF | NP_OMP | +NPairStyle(half/size/multi/old/newtoff/omp, + NPairHalfSizeMultiOldNewtoffOmp, + 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 -#define LMP_NPAIR_HALF_SIZE_MULTI_NEWTOFF_OMP_H +#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_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 *); - ~NPairHalfSizeMultiNewtoffOmp() {} + NPairHalfSizeMultiOldNewtoffOmp(class LAMMPS *); + ~NPairHalfSizeMultiOldNewtoffOmp() {} void build(class NeighList *); }; diff --git a/src/USER-OMP/npair_half_size_multi_newton_omp.cpp b/src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp similarity index 95% rename from src/USER-OMP/npair_half_size_multi_newton_omp.cpp rename to src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp index 0be87457e3..ee166a57cf 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_omp.cpp +++ b/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; diff --git a/src/USER-OMP/npair_half_size_multi_old_newton_omp.h b/src/USER-OMP/npair_half_size_multi_old_newton_omp.h new file mode 100644 index 0000000000..7573b8c89e --- /dev/null +++ b/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: + +*/ diff --git a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp similarity index 95% rename from src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp rename to src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp index ef26a5f2bd..81e896db6c 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp +++ b/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; diff --git a/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h b/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h new file mode 100644 index 0000000000..4cd1c58e6f --- /dev/null +++ b/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: + +*/ diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.h b/src/USER-OMP/npair_halffull_newtoff_omp.h index 961544a952..010921d13e 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.h +++ b/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 diff --git a/src/USER-OMP/npair_halffull_newton_omp.h b/src/USER-OMP/npair_halffull_newton_omp.h index ef8be32a74..88dbc3653b 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.h +++ b/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 diff --git a/src/USER-OMP/npair_skip_omp.h b/src/USER-OMP/npair_skip_omp.h index a6ee1930d4..c080296e36 100644 --- a/src/USER-OMP/npair_skip_omp.h +++ b/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 diff --git a/src/comm.h b/src/comm.h index d8d842ace5..5cd47bd5cd 100644 --- a/src/comm.h +++ b/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}; diff --git a/src/nbin_standard.cpp b/src/nbin_standard.cpp index 8295a621fb..ebf7114d94 100644 --- a/src/nbin_standard.cpp +++ b/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; diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 401bd7298b..0854dee227 100644 --- a/src/neighbor.cpp +++ b/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) { - if (!(mask & NB_MULTI2)) continue; + } else if (style == Neighbor::MULTI) { + 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); } diff --git a/src/neighbor.h b/src/neighbor.h index b1cc95f5e7..2943f7e082 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -20,8 +20,8 @@ namespace LAMMPS_NS { class Neighbor : protected Pointers { public: - enum{NSQ,BIN,MULTI,MULTI2}; - int style; // 0,1,2 = nsq, bin, multi + enum{NSQ,BIN,MULTI_OLD,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; } } diff --git a/src/npair_full_multi.cpp b/src/npair_full_multi_old.cpp similarity index 96% rename from src/npair_full_multi.cpp rename to src/npair_full_multi_old.cpp index 79a9c7cec3..9a800a80b5 100644 --- a/src/npair_full_multi.cpp +++ b/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; diff --git a/src/npair_full_multi.h b/src/npair_full_multi_old.h similarity index 73% rename from src/npair_full_multi.h rename to src/npair_full_multi_old.h index 481a673060..f53b6451e2 100644 --- a/src/npair_full_multi.h +++ b/src/npair_full_multi_old.h @@ -13,23 +13,23 @@ #ifdef NPAIR_CLASS -NPairStyle(full/multi, - NPairFullMulti, - NP_FULL | NP_MULTI | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) +NPairStyle(full/multi/old, + NPairFullMultiOld, + NP_FULL | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) #else -#ifndef LMP_NPAIR_FULL_MULTI_H -#define LMP_NPAIR_FULL_MULTI_H +#ifndef LMP_NPAIR_FULL_MULTI_OLD_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 *); - ~NPairFullMulti() {} + NPairFullMultiOld(class LAMMPS *); + ~NPairFullMultiOld() {} void build(class NeighList *); }; diff --git a/src/npair_half_multi_newtoff.cpp b/src/npair_half_multi_old_newtoff.cpp similarity index 95% rename from src/npair_half_multi_newtoff.cpp rename to src/npair_half_multi_old_newtoff.cpp index 3979e494a9..351fd65c32 100644 --- a/src/npair_half_multi_newtoff.cpp +++ b/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; diff --git a/src/npair_half_multi_newton.h b/src/npair_half_multi_old_newtoff.h similarity index 71% rename from src/npair_half_multi_newton.h rename to src/npair_half_multi_old_newtoff.h index 427b771780..7a3e7b3671 100644 --- a/src/npair_half_multi_newton.h +++ b/src/npair_half_multi_old_newtoff.h @@ -13,23 +13,23 @@ #ifdef NPAIR_CLASS -NPairStyle(half/multi/newton, - NPairHalfMultiNewton, - NP_HALF | NP_MULTI | NP_NEWTON | NP_ORTHO) +NPairStyle(half/multi/old/newtoff, + NPairHalfMultiOldNewtoff, + NP_HALF | NP_MULTI_OLD | NP_NEWTOFF | NP_ORTHO | NP_TRI) #else -#ifndef LMP_NPAIR_HALF_MULTI_NEWTON_H -#define LMP_NPAIR_HALF_MULTI_NEWTON_H +#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTOFF_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 *); - ~NPairHalfMultiNewton() {} + NPairHalfMultiOldNewtoff(class LAMMPS *); + ~NPairHalfMultiOldNewtoff() {} void build(class NeighList *); }; diff --git a/src/npair_half_multi_newton.cpp b/src/npair_half_multi_old_newton.cpp similarity index 96% rename from src/npair_half_multi_newton.cpp rename to src/npair_half_multi_old_newton.cpp index 7ea58d29ad..5af420017d 100644 --- a/src/npair_half_multi_newton.cpp +++ b/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; diff --git a/src/npair_half_multi_newtoff.h b/src/npair_half_multi_old_newton.h similarity index 72% rename from src/npair_half_multi_newtoff.h rename to src/npair_half_multi_old_newton.h index 593e2c1d9d..337e54abed 100644 --- a/src/npair_half_multi_newtoff.h +++ b/src/npair_half_multi_old_newton.h @@ -13,23 +13,23 @@ #ifdef NPAIR_CLASS -NPairStyle(half/multi/newtoff, - NPairHalfMultiNewtoff, - NP_HALF | NP_MULTI | NP_NEWTOFF | NP_ORTHO | NP_TRI) +NPairStyle(half/multi/old/newton, + NPairHalfMultiOldNewton, + NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_ORTHO) #else -#ifndef LMP_NPAIR_HALF_MULTI_NEWTOFF_H -#define LMP_NPAIR_HALF_MULTI_NEWTOFF_H +#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTON_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 *); - ~NPairHalfMultiNewtoff() {} + NPairHalfMultiOldNewton(class LAMMPS *); + ~NPairHalfMultiOldNewton() {} void build(class NeighList *); }; diff --git a/src/npair_half_multi_newton_tri.cpp b/src/npair_half_multi_old_newton_tri.cpp similarity index 96% rename from src/npair_half_multi_newton_tri.cpp rename to src/npair_half_multi_old_newton_tri.cpp index a1095c3fe2..f22e0fbf4f 100644 --- a/src/npair_half_multi_newton_tri.cpp +++ b/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; diff --git a/src/npair_half_multi_newton_tri.h b/src/npair_half_multi_old_newton_tri.h similarity index 70% rename from src/npair_half_multi_newton_tri.h rename to src/npair_half_multi_old_newton_tri.h index 6fe7577259..3c9202992a 100644 --- a/src/npair_half_multi_newton_tri.h +++ b/src/npair_half_multi_old_newton_tri.h @@ -13,23 +13,23 @@ #ifdef NPAIR_CLASS -NPairStyle(half/multi/newton/tri, - NPairHalfMultiNewtonTri, - NP_HALF | NP_MULTI | NP_NEWTON | NP_TRI) +NPairStyle(half/multi/old/newton/tri, + NPairHalfMultiOldNewtonTri, + NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_TRI) #else -#ifndef LMP_NPAIR_HALF_MULTI_NEWTON_TRI_H -#define LMP_NPAIR_HALF_MULTI_NEWTON_TRI_H +#ifndef LMP_NPAIR_HALF_MULTI_OLD_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 *); - ~NPairHalfMultiNewtonTri() {} + NPairHalfMultiOldNewtonTri(class LAMMPS *); + ~NPairHalfMultiOldNewtonTri() {} void build(class NeighList *); }; diff --git a/src/npair_half_size_multi_newtoff.h b/src/npair_half_size_multi_newtoff.h deleted file mode 100644 index f255f9a17d..0000000000 --- a/src/npair_half_size_multi_newtoff.h +++ /dev/null @@ -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 -*/ diff --git a/src/npair_half_size_multi_newton.h b/src/npair_half_size_multi_newton.h deleted file mode 100644 index 3e3d6f4180..0000000000 --- a/src/npair_half_size_multi_newton.h +++ /dev/null @@ -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 -*/ diff --git a/src/npair_half_size_multi_newton_tri.h b/src/npair_half_size_multi_newton_tri.h deleted file mode 100644 index 6afe8201a7..0000000000 --- a/src/npair_half_size_multi_newton_tri.h +++ /dev/null @@ -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 -*/ diff --git a/src/npair_half_size_multi_newtoff.cpp b/src/npair_half_size_multi_old_newtoff.cpp similarity index 94% rename from src/npair_half_size_multi_newtoff.cpp rename to src/npair_half_size_multi_old_newtoff.cpp index 813a642b96..394ad58981 100644 --- a/src/npair_half_size_multi_newtoff.cpp +++ b/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; diff --git a/src/npair_half_size_multi_old_newtoff.h b/src/npair_half_size_multi_old_newtoff.h new file mode 100644 index 0000000000..ca429d8914 --- /dev/null +++ b/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 +*/ diff --git a/src/npair_half_size_multi_newton.cpp b/src/npair_half_size_multi_old_newton.cpp similarity index 95% rename from src/npair_half_size_multi_newton.cpp rename to src/npair_half_size_multi_old_newton.cpp index 0d12924629..65b197a86b 100644 --- a/src/npair_half_size_multi_newton.cpp +++ b/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; diff --git a/src/npair_half_size_multi_old_newton.h b/src/npair_half_size_multi_old_newton.h new file mode 100644 index 0000000000..e954ee07b1 --- /dev/null +++ b/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 +*/ diff --git a/src/npair_half_size_multi_newton_tri.cpp b/src/npair_half_size_multi_old_newton_tri.cpp similarity index 92% rename from src/npair_half_size_multi_newton_tri.cpp rename to src/npair_half_size_multi_old_newton_tri.cpp index adc4c080ec..93d3beeb0a 100644 --- a/src/npair_half_size_multi_newton_tri.cpp +++ b/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; diff --git a/src/npair_half_size_multi_old_newton_tri.h b/src/npair_half_size_multi_old_newton_tri.h new file mode 100644 index 0000000000..126735e9c8 --- /dev/null +++ b/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 +*/ diff --git a/src/npair_halffull_newtoff.h b/src/npair_halffull_newtoff.h index 2f711629be..307156ef13 100644 --- a/src/npair_halffull_newtoff.h +++ b/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 diff --git a/src/npair_halffull_newton.h b/src/npair_halffull_newton.h index dc82225216..f5f36b9e8c 100644 --- a/src/npair_halffull_newton.h +++ b/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 diff --git a/src/npair_skip.h b/src/npair_skip.h index 5fde8e7039..aae8abf6e4 100644 --- a/src/npair_skip.h +++ b/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 diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h index a309d47124..31bcf0b510 100644 --- a/src/npair_skip_respa.h +++ b/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 diff --git a/src/npair_skip_size.h b/src/npair_skip_size.h index ae3f77d6ed..76f810bdc1 100644 --- a/src/npair_skip_size.h +++ b/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 diff --git a/src/npair_skip_size_off2on.h b/src/npair_skip_size_off2on.h index 59fc0878ef..7236e9e993 100644 --- a/src/npair_skip_size_off2on.h +++ b/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 diff --git a/src/npair_skip_size_off2on_oneside.h b/src/npair_skip_size_off2on_oneside.h index f7ae2338b7..e8b5977a34 100644 --- a/src/npair_skip_size_off2on_oneside.h +++ b/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