diff --git a/src/Make.sh b/src/Make.sh
index 9c115e1bdf77434910a603796c3b6a00275e24db..3332be92c4ec784f485826305849dbd04d298dc5 100644
--- a/src/Make.sh
+++ b/src/Make.sh
@@ -54,8 +54,7 @@ style () {
# col 1 = string to search for
# col 2 = search in *.h files starting with this name
# col 3 = prefix of style file
-# col 4 = file that includes the style file
-# col 5 = optional 2nd file that includes the style file
+# col 4
if (test $1 = "style") then
@@ -63,9 +62,8 @@ if (test $1 = "style") then
style ATOM_CLASS atom_vec_ atom atom atom_vec_hybrid
style BODY_CLASS body_ body atom_vec_body
style BOND_CLASS bond_ bond force
- style BUILD_CLASS build_ build neighbor
style COMMAND_CLASS "" command input
- style COMPUTE_CLASS compute_ compute modify
+ style COMPUTE_CLASS compute_ compute modify modify_cuda
style DIHEDRAL_CLASS dihedral_ dihedral force
style DUMP_CLASS dump_ dump output write_dump
style FIX_CLASS fix_ fix modify
@@ -76,7 +74,6 @@ if (test $1 = "style") then
style PAIR_CLASS pair_ pair force
style READER_CLASS reader_ reader read_dump
style REGION_CLASS region_ region domain
- style STENCIL_CLASS stencil_ stencil neighbor
# edit Makefile.lib, for creating non-shared lib
# called by "make makelib"
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index c4ce8b2eeb1f169a5102a57c0d61210ef90c9382..5aad5bfd6f67c8dd25198a70fde6533d4545f103 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -22,8 +22,6 @@
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
-#include "style_stencil.h"
-#include "style_build.h"
#include "atom.h"
#include "atom_vec.h"
#include "comm.h"
@@ -37,13 +35,10 @@
#include "update.h"
#include "respa.h"
#include "output.h"
-#include "stencil.h"
#include "citeme.h"
#include "memory.h"
#include "error.h"
-#include <map>
-
using namespace LAMMPS_NS;
#define RQDELTA 1
@@ -56,9 +51,6 @@ using namespace LAMMPS_NS;
enum{NSQ,BIN,MULTI}; // also in neigh_list.cpp
-enum{STENCIL_HALF_BIN_3D_NEWTON};
-enum{BUILD_HALF_BIN_NEWTON};
-
static const char cite_neigh_multi[] =
"neighbor multi command:\n\n"
"@Article{Intveld08,\n"
@@ -133,9 +125,7 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
nlist = 0;
lists = NULL;
- pair_build_new = NULL;
pair_build = NULL;
- stencil_create_new = NULL;
stencil_create = NULL;
blist = glist = slist = NULL;
anyghostlist = 0;
@@ -169,28 +159,6 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
improperlist = NULL;
copymode = 0;
-
- // fill map with stencil classes listed in style_stencil.h
-
- stencil_map = new std::map<int,StencilCreator>();
-
-#define STENCIL_CLASS
-#define StencilStyle(key,Class) \
- (*stencil_map)[key] = &stencil_creator<Class>;
-#include "style_stencil.h"
-#undef StencilStyle
-#undef STENCIL_CLASS
-
- // fill map with build classes listed in style_build.h
-
- build_map = new std::map<int,BuildCreator>();
-
-#define BUILD_CLASS
-#define BuildStyle(key,Class) \
- (*build_map)[key] = &build_creator<Class>;
-#include "style_build.h"
-#undef BuildStyle
-#undef BUILD_CLASS
}
/* ---------------------------------------------------------------------- */
@@ -224,11 +192,7 @@ Neighbor::~Neighbor()
for (int i = 0; i < nlist; i++) delete lists[i];
delete [] lists;
- for (int i = 0; i < nlist; i++) delete pair_build_new[i];
- delete [] pair_build_new;
delete [] pair_build;
- for (int i = 0; i < nlist; i++) delete stencil_create_new[i];
- delete [] stencil_create_new;
delete [] stencil_create;
delete [] blist;
delete [] glist;
@@ -245,9 +209,6 @@ Neighbor::~Neighbor()
memory->destroy(anglelist);
memory->destroy(dihedrallist);
memory->destroy(improperlist);
-
- delete stencil_map;
- delete build_map;
}
/* ---------------------------------------------------------------------- */
@@ -531,29 +492,21 @@ void Neighbor::init()
for (i = 0; i < nlist; i++) delete lists[i];
delete [] lists;
- for (i = 0; i < nlist; i++) delete pair_build_new[i];
- delete [] pair_build_new;
delete [] pair_build;
- for (i = 0; i < nlist; i++) delete stencil_create_new[i];
- delete [] stencil_create_new;
delete [] stencil_create;
if (lmp->kokkos) nlist = init_lists_kokkos();
else nlist = nrequest;
lists = new NeighList*[nrequest];
- pair_build_new = new Build*[nrequest];
pair_build = new PairPtr[nrequest];
- stencil_create_new = new Stencil*[nrequest];
stencil_create = new StencilPtr[nrequest];
// initialize to NULL since some may be Kokkos lists
for (i = 0; i < nrequest; i++) {
lists[i] = NULL;
- pair_build_new[i] = NULL;
pair_build[i] = NULL;
- stencil_create_new[i] = NULL;
stencil_create[i] = NULL;
}
@@ -718,15 +671,9 @@ void Neighbor::init()
// ptrs set to NULL if not set explicitly
for (i = 0; i < nrequest; i++) {
- choose_build_new(i,requests[i]);
choose_build(i,requests[i]);
- if (style != NSQ) {
- choose_stencil_new(i,requests[i]);
- choose_stencil(i,requests[i]);
- } else {
- stencil_create_new[i] = NULL;
- stencil_create[i] = NULL;
- }
+ if (style != NSQ) choose_stencil(i,requests[i]);
+ else stencil_create[i] = NULL;
}
// set each list's build/grow/stencil/ghost flags based on neigh request
@@ -742,8 +689,6 @@ void Neighbor::init()
for (i = 0; i < nrequest; i++) {
if (lists[i]) {
lists[i]->buildflag = 1;
- // NOTE: let old pair_build determine buildflag
- //if (pair_build_new[i] == NULL) lists[i]->buildflag = 0;
if (pair_build[i] == NULL) lists[i]->buildflag = 0;
if (requests[i]->occasional) lists[i]->buildflag = 0;
if (lists[i]->buildflag) anybuild = 1;
@@ -753,8 +698,6 @@ void Neighbor::init()
lists[i]->stencilflag = 1;
if (style == NSQ) lists[i]->stencilflag = 0;
- // NOTE: let old stencil_create determine stencilflag
- //if (stencil_create_new[i] == NULL) lists[i]->stencilflag = 0;
if (stencil_create[i] == NULL) lists[i]->stencilflag = 0;
lists[i]->ghostflag = 0;
@@ -1075,331 +1018,6 @@ int Neighbor::request(void *requestor, int instance)
return nrequest-1;
}
-/* ----------------------------------------------------------------------
- determine which Build class each neigh list needs
- based on settings of neigh request
- copy -> copy_from function
- skip -> granular function if gran, several options
- respa function if respaouter,
- skip_from function for everything else
- ssa -> special case for USER-DPD pair styles
- half_from_full, half, full, gran, respaouter ->
- choose by newton and rq->newton and triclinic settings
- style NSQ options = newton off, newton on
- style BIN options = newton off, newton on and not tri, newton on and tri
- stlye MULTI options = same options as BIN
- if none of these, ptr = NULL since pair_build is not invoked for this list
- use "else if" logic b/c skip,copy can be set in addition to half,full,etc
-------------------------------------------------------------------------- */
-
-void Neighbor::choose_build_new(int index, NeighRequest *rq)
-{
- int build = -1;
-
- if (rq->omp == 0 && rq->intel == 0) {
-
- if (rq->copy) build = -1; // BUILD_COPY_FROM;
-
- else if (rq->skip) {
- if (rq->gran) {
- NeighRequest *otherrq = requests[rq->otherlist];
- if (otherrq->newton == 0) {
- build = -1; // BUILD_SKIP_FROM_GRANULAR;
- } else if (otherrq->newton == 1) {
- error->all(FLERR,"Neighbor build method not supported");
- } else if (otherrq->newton == 2) {
- if (rq->granonesided == 0)
- build = -1; // BUILD_SKIP_FROM_GRANULAR_OFF2ON;
- else if (rq->granonesided == 1)
- build = -1; // BUILD_SKIP_FROM_GRANULAR_OFF2ON_ONESIDED;
- }
- }
- else if (rq->respaouter) build = -1; // BUILD_SKIP_FROM_RESPA;
- else build = -1; // BUILD_SKIP_FROM;
-
- } else if (rq->ssa) {
- if (rq->half_from_full) build = -1; // BUILD_HALF_FROM_FULL_NEWTON_SSA;
- else build = -1; // BUILD_HALF_BIN_NEWTON_SSA;
-
- } else if (rq->half_from_full) {
- if (rq->newton == 0) {
- if (newton_pair == 0) build = -1; // BUILD_HALF_FROM_FULL_NO_NEWTON;
- else if (newton_pair == 1) build = -1; // BUILD_HALF_FROM_FULL_NEWTON;
- } else if (rq->newton == 1) {
- build = -1; // BUILD_HALF_FROM_FULL_NEWTON;
- } else if (rq->newton == 2) {
- build = -1; // BUILD_HALF_FROM_FULL_NO_NEWTON;
- }
-
- } else if (rq->half) {
- if (style == NSQ) {
- if (rq->newton == 0) {
- if (newton_pair == 0) {
- if (rq->ghost == 0) build = -1; // BUILD_HALF_NSQ_NO_NEWTON;
- else if (includegroup)
- error->all(FLERR,"Neighbor include group not allowed "
- "with ghost neighbors");
- else build = -1; // BUILD_HALF_NSQ_NO_NEWTON_GHOST;
- } else if (newton_pair == 1) build = -1; // BUILD_HALF_NSQ_NEWTON;
- } else if (rq->newton == 1) {
- build = -1; // BUILD_HALF_NSQ_NEWTON;
- } else if (rq->newton == 2) {
- if (rq->ghost == 0) build = -1; // BUILD_HALF_NSQ_NO_NEWTON;
- else if (includegroup)
- error->all(FLERR,"Neighbor include group not allowed "
- "with ghost neighbors");
- else build = -1; // BUILD_HALF_NSQ_NO_NEWTON_GHOST;
- }
- } else if (style == BIN) {
- if (rq->newton == 0) {
- if (newton_pair == 0) {
- if (rq->ghost == 0) build = -1; // BUILD_HALF_BIN_NO_NEWTON;
- else if (includegroup)
- error->all(FLERR,"Neighbor include group not allowed "
- "with ghost neighbors");
- else build = -1; // BUILD_HALF_BIN_NO_NEWTON_GHOST;
- } else if (triclinic == 0) {
- build = BUILD_HALF_BIN_NEWTON;
- } else if (triclinic == 1)
- build = -1; // BUILD_HALF_BIN_NEWTON_TRI;
- } else if (rq->newton == 1) {
- if (triclinic == 0) build = BUILD_HALF_BIN_NEWTON;
- else if (triclinic == 1) build = -1; // BUILD_HALF_BIN_NEWTON_TRI;
- } else if (rq->newton == 2) {
- if (rq->ghost == 0) build = -1; // BUILD_HALF_BIN_NO_NEWTON;
- else if (includegroup)
- error->all(FLERR,"Neighbor include group not allowed "
- "with ghost neighbors");
- else build = -1; // BUILD_HALF_BIN_NO_NEWTON_GHOST;
- }
- } else if (style == MULTI) {
- if (rq->ghost == 1)
- error->all(FLERR,
- "Neighbor multi not yet enabled for ghost neighbors");
- if (rq->newton == 0) {
- if (newton_pair == 0) build = -1; // BUILD_HALF_MULTI_NO_NEWTON;
- else if (triclinic == 0) build = -1; // BUILD_HALF_MULTI_NEWTON;
- else if (triclinic == 1) build = -1; // BUILD_HALF_MULTI_NEWTON_TRI;
- } else if (rq->newton == 1) {
- if (triclinic == 0) build = -1; // BUILD_HALF_MULTI_NEWTON;
- else if (triclinic == 1) build = -1; // BUILD_HALF_MULTI_NEWTON_TRI;
- } else if (rq->newton == 2) build = -1; // BUILD_HALF_MULTI_NO_NEWTON;
- }
-
- } else if (rq->full) {
- if (style == NSQ) {
- if (rq->ghost == 0) build = -1; // BUILD_FULL_NSQ;
- else if (includegroup)
- error->all(FLERR,
- "Neighbor include group not allowed with ghost neighbors");
- else build = -1; // BUILD_FULL_NSQ_GHOST;
- } else if (style == BIN) {
- if (rq->ghost == 0) build = -1; // BUILD_FULL_BIN;
- else if (includegroup)
- error->all(FLERR,
- "Neighbor include group not allowed with ghost neighbors");
- else build = -1; // BUILD_FULL_BIN_GHOST;
- } else if (style == MULTI) {
- if (rq->ghost == 1)
- error->all(FLERR,
- "Neighbor multi not yet enabled for ghost neighbors");
- build = -1; // BUILD_FULL_MULTI;
- }
-
- } else if (rq->gran) {
- if (rq->newton == 0) {
- if (style == NSQ) {
- if (newton_pair == 0) build = -1; // BUILD_GRANULAR_NSQ_NO_NEWTON;
- else if (newton_pair == 1) {
- if (rq->granonesided == 0) build = -1; // BUILD_GRANULAR_NSQ_NEWTON;
- else build = -1; // BUILD_GRANULAR_NSQ_NEWTON_ONESIDED;
- }
- } else if (style == BIN) {
- if (newton_pair == 0) build = -1; // BUILD_GRANULAR_BIN_NO_NEWTON;
- else if (newton_pair == 1) {
- if (triclinic == 0) {
- if (rq->granonesided == 0) build = -1; // BUILD_GRANULAR_BIN_NEWTON;
- else build = -1; // BUILD_GRANULAR_BIN_NEWTON_ONESIDED;
- } else if (triclinic == 1) {
- if (rq->granonesided == 0)
- build = -1; // BUILD_GRANULAR_BIN_NEWTON_TRI;
- else error->all(FLERR,"Neighbor build method not supported");
- }
- }
- } else if (style == MULTI)
- error->all(FLERR,"Neighbor multi not yet enabled for granular");
- } else if (rq->newton == 1) {
- error->all(FLERR,"Neighbor build method not yet supported");
- } else if (rq->newton == 2) {
- if (style == NSQ) build = -1; // BUILD_GRANULAR_NSQ_NO_NEWTON;
- else if (style == BIN) {
- if (triclinic == 0) build = -1; // BUILD_GRANULAR_BIN_NO_NEWTON;
- else if (triclinic == 1)
- error->all(FLERR,"Neighbor build method not yet supported");
- } else if (style == MULTI)
- error->all(FLERR,"Neighbor multi not yet enabled for granular");
- }
-
- } else if (rq->respaouter) {
- if (style == NSQ) {
- if (newton_pair == 0) build = -1; // BUILD_RESPA_NSQ_NO_NEWTON;
- else if (newton_pair == 1) build = -1; // BUILD_RESPA_NSQ_NEWTON;
- } else if (style == BIN) {
- if (newton_pair == 0) build = -1; // BUILD_RESPA_BIN_NO_NEWTON;
- else if (triclinic == 0) build = -1; // BUILD_RESPA_BIN_NEWTON;
- else if (triclinic == 1) build = -1; // BUILD_RESPA_BIN_NEWTON_TRI;
- } else if (style == MULTI)
- error->all(FLERR,"Neighbor multi not yet enabled for rRESPA");
- }
-
- // OMP versions of build methods
-
- } else {
-
- if (rq->copy) build = -1; // BUILD_COPY_FROM;
-
- else if (rq->skip) {
- if (rq->gran && lists[index]->listgranhistory)
- build = -1; // BUILD_SKIP_FROM_GRANULAR;
- else if (rq->respaouter) build = -1; // BUILD_SKIP_FROM_RESPA;
- else build = -1; // BUILD_SKIP_FROM;
-
- } else if (rq->half_from_full) {
- if (newton_pair == 0) build = -1; // BUILD_HALF_FROM_FULL_NO_NEWTON_OMP;
- else if (newton_pair == 1) build = -1; // BUILD_HALF_FROM_FULL_NEWTON_OMP;
-
- } else if (rq->half) {
- if (style == NSQ) {
- if (rq->newton == 0) {
- if (newton_pair == 0) {
- if (rq->ghost == 0) build = -1; // BUILD_HALF_NSQ_NO_NEWTON_OMP;
- else if (includegroup)
- error->all(FLERR,"Neighbor include group not allowed "
- "with ghost neighbors");
- else build = -1; // BUILD_HALF_NSQ_NO_NEWTON_GHOST_OMP;
- } else if (newton_pair == 1) build = -1; // BUILD_HALF_NSQ_NEWTON_OMP;
- } else if (rq->newton == 1) {
- build = -1; // BUILD_HALF_NSQ_NEWTON_OMP;
- } else if (rq->newton == 2) {
- if (rq->ghost == 0) build = -1; // BUILD_HALF_NSQ_NO_NEWTON_OMP;
- else if (includegroup)
- error->all(FLERR,"Neighbor include group not allowed "
- "with ghost neighbors");
- else build = -1; // BUILD_HALF_NSQ_NO_NEWTON_GHOST_OMP;
- }
- } else if (style == BIN) {
- if (rq->newton == 0) {
- if (newton_pair == 0) {
- if (rq->ghost == 0) {
- if (rq->intel) build = -1; // BUILD_HALF_BIN_NO_NEWTON_INTEL;
- else build = -1; // BUILD_HALF_BIN_NO_NEWTON_OMP;
- } else if (includegroup)
- error->all(FLERR,"Neighbor include group not allowed "
- "with ghost neighbors");
- else build = -1; // BUILD_HALF_BIN_NO_NEWTON_GHOST_OMP;
- } else if (triclinic == 0) {
- if (rq->intel) build = -1; // BUILD_HALF_BIN_NEWTON_INTEL;
- else build = -1; // BUILD_HALF_BIN_NEWTON_OMP;
- } else if (triclinic == 1) {
- if (rq->intel) build = -1; // BUILD_HALF_BIN_NEWTON_TRI_INTEL;
- else build = -1; // BUILD_HALF_BIN_NEWTON_TRI_OMP;
- }
- } else if (rq->newton == 1) {
- if (triclinic == 0) {
- if (rq->intel) build = -1; // BUILD_HALF_BIN_NEWTON_INTEL;
- else build = -1; // BUILD_HALF_BIN_NEWTON_OMP;
- } else if (triclinic == 1) {
- if (rq->intel) build = -1; // BUILD_HALF_BIN_NEWTON_TRI_INTEL;
- else build = -1; // BUILD_HALF_BIN_NEWTON_TRI_OMP;
- }
- } else if (rq->newton == 2) {
- if (rq->ghost == 0) {
- if (rq->intel) build = -1; // BUILD_HALF_BIN_NO_NEWTON_INTEL;
- else build = -1; // BUILD_HALF_BIN_NO_NEWTON_OMP;
- } else if (includegroup)
- error->all(FLERR,"Neighbor include group not allowed "
- "with ghost neighbors");
- else build = -1; // BUILD_HALF_BIN_NO_NEWTON_GHOST_OMP;
- }
- } else if (style == MULTI) {
- if (rq->ghost == 1)
- error->all(FLERR,
- "Neighbor multi not yet enabled for ghost neighbors");
- if (rq->newton == 0) {
- if (newton_pair == 0) build = -1; // BUILD_HALF_MULTI_NO_NEWTON_OMP;
- else if (triclinic == 0) build = -1; // BUILD_HALF_MULTI_NEWTON_OMP;
- else if (triclinic == 1) build = -1; // BUILD_HALF_MULTI_NEWTON_TRI_OMP;
- } else if (rq->newton == 1) {
- if (triclinic == 0) build = -1; // BUILD_HALF_MULTI_NEWTON_OMP;
- else if (triclinic == 1) build = -1; // BUILD_HALF_MULTI_NEWTON_TRI_OMP;
- } else if (rq->newton == 2) build = -1; // BUILD_HALF_MULTI_NO_NEWTON_OMP;
- }
-
- } else if (rq->full) {
- if (style == NSQ) {
- if (rq->ghost == 0) build = -1; // BUILD_FULL_NSQ_OMP;
- else if (includegroup)
- error->all(FLERR,
- "Neighbor include group not allowed with ghost neighbors");
- else build = -1; // BUILD_FULL_NSQ_GHOST_OMP;
- } else if (style == BIN) {
- if (rq->ghost == 0) {
- if (rq->intel) build = -1; // BUILD_FULL_BIN_INTEL;
- else build = -1; // BUILD_FULL_BIN_OMP;
- } else if (includegroup)
- error->all(FLERR,
- "Neighbor include group not allowed with ghost neighbors");
- else build = -1; // BUILD_FULL_BIN_GHOST_OMP;
- } else if (style == MULTI) {
- if (rq->ghost == 1)
- error->all(FLERR,
- "Neighbor multi not yet enabled for ghost neighbors");
- build = -1; // BUILD_FULL_MULTI_OMP;
- }
-
- } else if (rq->gran) {
- if (style == NSQ) {
- if (newton_pair == 0) build = -1; // BUILD_GRANULAR_NSQ_NO_NEWTON_OMP;
- else if (newton_pair == 1) build = -1; // BUILD_GRANULAR_NSQ_NEWTON_OMP;
- } else if (style == BIN) {
- if (newton_pair == 0) build = -1; // BUILD_GRANULAR_BIN_NO_NEWTON_OMP;
- else if (triclinic == 0) build = -1; // BUILD_GRANULAR_BIN_NEWTON_OMP;
- else if (triclinic == 1) build = -1; // BUILD_GRANULAR_BIN_NEWTON_TRI_OMP;
- } else if (style == MULTI)
- error->all(FLERR,"Neighbor multi not yet enabled for granular");
-
- } else if (rq->respaouter) {
- if (style == NSQ) {
- if (newton_pair == 0) build = -1; // BUILD_RESPA_NSQ_NO_NEWTON_OMP;
- else if (newton_pair == 1) build = -1; // BUILD_RESPA_NSQ_NEWTON_OMP;
- } else if (style == BIN) {
- if (newton_pair == 0) build = -1; // BUILD_RESPA_BIN_NO_NEWTON_OMP;
- else if (triclinic == 0) build = -1; // BUILD_RESPA_BIN_NEWTON_OMP;
- else if (triclinic == 1) build = -1; // BUILD_RESPA_BIN_NEWTON_TRI_OMP;
- } else if (style == MULTI)
- error->all(FLERR,"Neighbor multi not yet enabled for rRESPA");
- }
- }
-
- // instantiate selected Stencil class
-
- if (build < 0) pair_build_new[index] = NULL;
- else if (build_map->find(build) != build_map->end()) {
- BuildCreator build_creator = (*build_map)[build];
- pair_build_new[index] = build_creator(lmp);
- } else error->all(FLERR,"Neighbor build class does not exit");
-}
-
-/* ----------------------------------------------------------------------
- one instance per fix in style_build.h
-------------------------------------------------------------------------- */
-
-template <typename T>
-Build *Neighbor::build_creator(LAMMPS *lmp)
-{
- return new T(lmp);
-}
-
/* ----------------------------------------------------------------------
determine which pair_build function each neigh list needs
based on settings of neigh request
@@ -1709,133 +1327,6 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
pair_build[index] = pb;
}
-/* ----------------------------------------------------------------------
- determine which Stencil class each neigh list needs
- based on settings of neigh request, only called if style != NSQ
- skip or copy or half_from_full -> no stencil
- ssa = special case for USER-DPD pair styles
- half, gran, respaouter, full -> choose by newton and tri and dimension
- if none of these, ptr = NULL since this list needs no stencils
- use "else if" b/c skip,copy can be set in addition to half,full,etc
-------------------------------------------------------------------------- */
-
-void Neighbor::choose_stencil_new(int index, NeighRequest *rq)
-{
- int stencil = -1;
-
- if (rq->skip || rq->copy || rq->half_from_full) stencil = -1;
-
- else if (rq->ssa) {
- if (dimension == 2) stencil = -1; // STENCIL_HALF_BIN_2D_SSA;
- else if (dimension == 3) stencil = -1; // STENCIL_HALF_BIN_3D_SSA;
-
- } else if (rq->half || rq->gran || rq->respaouter) {
- if (style == BIN) {
- if (rq->newton == 0) {
- if (newton_pair == 0) {
- if (dimension == 2) {
- if (rq->ghost) stencil = -1; // STENCIL_HALF_GHOST_BIN_2D_NO_NEWTON;
- else stencil = -1; // STENCIL_HALF_BIN_2D_NO_NEWTON;
- } else if (dimension == 3) {
- if (rq->ghost) stencil = -1; // STENCIL_HALF_GHOST_BIN_3D_NO_NEWTON;
- else stencil = -1; // STENCIL_HALF_BIN_3D_NO_NEWTON;
- }
- } else if (triclinic == 0) {
- if (dimension == 2)
- stencil = -1; // STENCIL_HALF_BIN_2D_NEWTON;
- else if (dimension == 3)
- stencil = STENCIL_HALF_BIN_3D_NEWTON;
- } else if (triclinic == 1) {
- if (dimension == 2)
- stencil = -1; // STENCIL_HALF_BIN_2D_NEWTON_TRI;
- else if (dimension == 3)
- stencil = -1; // STENCIL_HALF_BIN_3D_NEWTON_TRI;
- }
- } else if (rq->newton == 1) {
- if (triclinic == 0) {
- if (dimension == 2)
- stencil = -1; // STENCIL_HALF_BIN_2D_NEWTON;
- else if (dimension == 3)
- stencil = STENCIL_HALF_BIN_3D_NEWTON;
- } else if (triclinic == 1) {
- if (dimension == 2)
- stencil = -1; // STENCIL_HALF_BIN_2D_NEWTON_TRI;
- else if (dimension == 3)
- stencil = -1; // STENCIL_HALF_BIN_3D_NEWTON_TRI;
- }
- } else if (rq->newton == 2) {
- if (dimension == 2)
- if (rq->ghost) stencil = -1; // STENCIL_HALF_GHOST_BIN_2D_NO_NEWTON;
- else stencil = -1; // STENCIL_HALF_BIN_2D_NO_NEWTON;
- else if (dimension == 3) {
- if (rq->ghost) stencil = -1; // STENCIL_HALF_GHOST_BIN_3D_NO_NEWTON;
- else stencil = -1; // STENCIL_HALF_BIN_3D_NO_NEWTON;
- }
- }
-
- } else if (style == MULTI) {
- if (rq->newton == 0) {
- if (newton_pair == 0) {
- if (dimension == 2)
- stencil = -1; // STENCIL_HALF_MULTI_2D_NO_NEWTON;
- else if (dimension == 3)
- stencil = -1; // STENCIL_HALF_MULTI_3D_NO_NEWTON;
- } else if (triclinic == 0) {
- if (dimension == 2)
- stencil = -1; // STENCIL_HALF_MULTI_2D_NEWTON;
- else if (dimension == 3)
- stencil = -1; // STENCIL_HALF_MULTI_3D_NEWTON;
- } else if (triclinic == 1) {
- if (dimension == 2)
- stencil = -1; // STENCIL_HALF_MULTI_2D_NEWTON_TRI;
- else if (dimension == 3)
- stencil = -1; // STENCIL_HALF_MULTI_3D_NEWTON_TRI;
- }
- } else if (rq->newton == 1) {
- if (triclinic == 0) {
- if (dimension == 2)
- stencil = -1; // STENCIL_HALF_MULTI_2D_NEWTON;
- else if (dimension == 3)
- stencil = -1; // STENCIL_HALF_MULTI_3D_NEWTON;
- } else if (triclinic == 1) {
- if (dimension == 2)
- stencil = -1; // STENCIL_HALF_MULTI_2D_NEWTON_TRI;
- else if (dimension == 3)
- stencil = -1; // STENCIL_HALF_MULTI_3D_NEWTON_TRI;
- }
- } else if (rq->newton == 2) {
- if (dimension == 2)
- stencil = -1; // STENCIL_HALF_MULTI_2D_NO_NEWTON;
- else if (dimension == 3)
- stencil = -1; // STENCIL_HALF_MULTI_3D_NO_NEWTON;
- }
- }
-
- } else if (rq->full) {
- if (style == BIN) {
- if (dimension == 2) {
- if (rq->ghost) stencil = -1; // STENCIL_FULL_GHOST_BIN_2D;
- else stencil = -1; // STENCIL_FULL_BIN_2D;
- }
- else if (dimension == 3) {
- if (rq->ghost) stencil = -1; // STENCIL_FULL_GHOST_BIN_3D;
- else stencil = -1; // STENCIL_FULL_BIN_3D;
- }
- } else if (style == MULTI) {
- if (dimension == 2) stencil = -1; // STENCIL_FULL_MULTI_2D;
- else if (dimension == 3) stencil = -1; // STENCIL_FULL_MULTI_3D;
- }
- }
-
- // instantiate selected Stencil class
-
- if (stencil < 0) stencil_create_new[index] = NULL;
- else if (stencil_map->find(stencil) != stencil_map->end()) {
- StencilCreator stencil_creator = (*stencil_map)[stencil];
- stencil_create_new[index] = stencil_creator(lmp);
- } else error->all(FLERR,"Neighbor stencil class does not exit");
-}
-
/* ----------------------------------------------------------------------
determine which stencil_create function each neigh list needs
based on settings of neigh request, only called if style != NSQ
@@ -1957,16 +1448,6 @@ void Neighbor::choose_stencil(int index, NeighRequest *rq)
stencil_create[index] = sc;
}
-/* ----------------------------------------------------------------------
- one instance per fix in style_stencil.h
-------------------------------------------------------------------------- */
-
-template <typename T>
-Stencil *Neighbor::stencil_creator(LAMMPS *lmp)
-{
- return new T(lmp);
-}
-
/* ---------------------------------------------------------------------- */
void Neighbor::print_lists_of_lists()
@@ -2146,11 +1627,8 @@ void Neighbor::build(int topoflag)
// only for pairwise lists with buildflag set
// blist is for standard neigh lists, otherwise is a Kokkos list
- for (i = 0; i < nblist; i++) {
- if (pair_build_new[blist[i]])
- pair_build_new[blist[i]]->compute(lists[blist[i]]);
- else (this->*pair_build[blist[i]])(lists[blist[i]]);
- }
+ for (i = 0; i < nblist; i++)
+ (this->*pair_build[blist[i]])(lists[blist[i]]);
if (atom->molecular && topoflag) build_topology();
}
@@ -2199,9 +1677,7 @@ void Neighbor::build_one(class NeighList *mylist, int preflag)
if (mylist->stencilflag) {
mylist->stencil_allocate(smax,style);
- if (stencil_create_new[mylist->index])
- stencil_create_new[mylist->index]->compute(mylist,sx,sy,sz);
- else (this->*stencil_create[mylist->index])(mylist,sx,sy,sz);
+ (this->*stencil_create[mylist->index])(mylist,sx,sy,sz);
}
if (mylist->growflag) mylist->grow(maxatom);
@@ -2212,9 +1688,7 @@ void Neighbor::build_one(class NeighList *mylist, int preflag)
// leading to errors or even a crash
binatomflag = 0;
- if (pair_build_new[mylist->index])
- pair_build_new[mylist->index]->compute(mylist);
- else (this->*pair_build[mylist->index])(mylist);
+ (this->*pair_build[mylist->index])(mylist);
binatomflag = 1;
}
@@ -2406,9 +1880,7 @@ void Neighbor::setup_bins()
for (int i = 0; i < nslist; i++) {
if (lists[slist[i]]) {
lists[slist[i]]->stencil_allocate(smax,style);
- if (stencil_create_new[slist[i]])
- stencil_create_new[slist[i]]->compute(lists[slist[i]],sx,sy,sz);
- else (this->*stencil_create[slist[i]])(lists[slist[i]],sx,sy,sz);
+ (this->*stencil_create[slist[i]])(lists[slist[i]],sx,sy,sz);
} else setup_bins_kokkos(i);
}
}
diff --git a/src/neighbor.h b/src/neighbor.h
index c2c3cdde978570f103bdb1c63592fa797d18d135..7a098e9be23e8658ffb902a0feac3cbf85c6486c 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -15,13 +15,11 @@
#define LMP_NEIGHBOR_H
#include "pointers.h"
-#include <map>
namespace LAMMPS_NS {
class Neighbor : protected Pointers {
- friend class StencilHalfBin3dNewton;
- friend class BuildHalfBinNewton;
+ friend class Cuda;
public:
int style; // 0,1,2 = nsq, bin, multi
@@ -188,29 +186,9 @@ class Neighbor : protected Pointers {
int exclusion(int, int, int,
int, int *, tagint *) const; // test for pair exclusion
- // choose stencil and build methods
-
virtual void choose_build(int, class NeighRequest *);
void choose_stencil(int, class NeighRequest *);
- // new versions
- // choose stencil and build classes
-
- void choose_stencil_new(int, class NeighRequest *);
- void choose_build_new(int, class NeighRequest *);
-
- typedef class Stencil *(*StencilCreator)(class LAMMPS *);
- std::map<int,StencilCreator> *stencil_map;
-
- typedef class Build *(*BuildCreator)(class LAMMPS *);
- std::map<int,BuildCreator> *build_map;
-
- template <typename T> static Stencil *stencil_creator(class LAMMPS *);
- template <typename T> static Build *build_creator(class LAMMPS *);
-
- class Stencil **stencil_create_new;
- class Build **pair_build_new;
-
// dummy functions provided by NeighborKokkos
virtual void init_cutneighsq_kokkos(int) {}