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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15338 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-07-16 22:27:01 +00:00
parent 1111c8ba93
commit 778ae37e6e
4 changed files with 584 additions and 32 deletions
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542
src/neighbor.cpp
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@ -22,6 +22,8 @@
#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"
@ -35,10 +37,13 @@
#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
@ -51,6 +56,9 @@ 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"
@ -125,7 +133,9 @@ 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;
@ -159,6 +169,28 @@ 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
}
/* ---------------------------------------------------------------------- */
@ -192,7 +224,11 @@ 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;
@ -209,6 +245,9 @@ Neighbor::~Neighbor()
memory->destroy(anglelist);
memory->destroy(dihedrallist);
memory->destroy(improperlist);
delete stencil_map;
delete build_map;
}
/* ---------------------------------------------------------------------- */
@ -492,21 +531,29 @@ 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;
}
@ -671,9 +718,15 @@ 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(i,requests[i]);
else stencil_create[i] = NULL;
if (style != NSQ) {
choose_stencil_new(i,requests[i]);
choose_stencil(i,requests[i]);
} else {
stencil_create_new[i] = NULL;
stencil_create[i] = NULL;
}
}
// set each list's build/grow/stencil/ghost flags based on neigh request
@ -689,6 +742,8 @@ 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;
@ -698,6 +753,8 @@ 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;
@ -1018,6 +1075,331 @@ 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
@ -1327,6 +1709,133 @@ 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
@ -1448,6 +1957,16 @@ 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()
@ -1627,8 +2146,11 @@ 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++)
(this->*pair_build[blist[i]])(lists[blist[i]]);
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]]);
}
if (atom->molecular && topoflag) build_topology();
}
@ -1677,7 +2199,9 @@ void Neighbor::build_one(class NeighList *mylist, int preflag)
if (mylist->stencilflag) {
mylist->stencil_allocate(smax,style);
(this->*stencil_create[mylist->index])(mylist,sx,sy,sz);
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);
}
if (mylist->growflag) mylist->grow(maxatom);
@ -1688,7 +2212,9 @@ void Neighbor::build_one(class NeighList *mylist, int preflag)
// leading to errors or even a crash
binatomflag = 0;
(this->*pair_build[mylist->index])(mylist);
if (pair_build_new[mylist->index])
pair_build_new[mylist->index]->compute(mylist);
else (this->*pair_build[mylist->index])(mylist);
binatomflag = 1;
}
@ -1880,7 +2406,9 @@ void Neighbor::setup_bins()
for (int i = 0; i < nslist; i++) {
if (lists[slist[i]]) {
lists[slist[i]]->stencil_allocate(smax,style);
(this->*stencil_create[slist[i]])(lists[slist[i]],sx,sy,sz);
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);
} else setup_bins_kokkos(i);
}
}