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Consolidating some skip npair classes

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This commit is contained in:
jtclemm
2023-12-09 22:00:22 -07:00
parent a365cb15b0
commit bab9fc5533
20 changed files with 214 additions and 1056 deletions
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33
src/npair_skip.cpp
View File

@ -22,7 +22,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
NPairSkip::NPairSkip(LAMMPS *lmp) : NPair(lmp) {} template<int SIZE, int TRIM>
NPairSkipTemp<SIZE, TRIM>::NPairSkipTemp(LAMMPS *lmp) : NPair(lmp) {}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
build skip list for subset of types from parent list build skip list for subset of types from parent list
@ -32,7 +33,8 @@ NPairSkip::NPairSkip(LAMMPS *lmp) : NPair(lmp) {}
if ghost, also store neighbors of ghost atoms & set inum,gnum correctly if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void NPairSkip::build(NeighList *list) template<int SIZE, int TRIM>
void NPairSkipTemp<SIZE, TRIM>::build(NeighList *list)
{ {
int i, j, ii, jj, n, itype, jnum, joriginal; int i, j, ii, jj, n, itype, jnum, joriginal;
int *neighptr, *jlist; int *neighptr, *jlist;
@ -57,6 +59,11 @@ void NPairSkip::build(NeighList *list)
int inum = 0; int inum = 0;
ipage->reset(); ipage->reset();
double **x = atom->x;
double xtmp, ytmp, ztmp;
double delx, dely, delz, rsq;
double cutsq_custom = cutoff_custom * cutoff_custom;
// loop over atoms in other list // loop over atoms in other list
// skip I atom entirely if iskip is set for type[I] // skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J] // skip I,J pair if ijskip is set for type[I],type[J]
@ -66,6 +73,12 @@ void NPairSkip::build(NeighList *list)
itype = type[i]; itype = type[i];
if (iskip[itype]) continue; if (iskip[itype]) continue;
if (TRIM) {
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
}
n = 0; n = 0;
neighptr = ipage->vget(); neighptr = ipage->vget();
@ -78,6 +91,15 @@ void NPairSkip::build(NeighList *list)
joriginal = jlist[jj]; joriginal = jlist[jj];
j = joriginal & NEIGHMASK; j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue; if (ijskip[itype][type[j]]) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
}
neighptr[n++] = joriginal; neighptr[n++] = joriginal;
} }
@ -100,3 +122,10 @@ void NPairSkip::build(NeighList *list)
list->gnum = inum - num; list->gnum = inum - num;
} }
} }
namespace LAMMPS_NS {
template class NPairSkipTemp<0,0>;
template class NPairSkipTemp<1,0>;
template class NPairSkipTemp<0,1>;
template class NPairSkipTemp<1,1>;
}

34
src/npair_skip.h
View File

@ -13,17 +13,46 @@
#ifdef NPAIR_CLASS #ifdef NPAIR_CLASS
// clang-format off // clang-format off
typedef NPairSkipTemp<0, 0> NPairSkip;
NPairStyle(skip, NPairStyle(skip,
NPairSkip, NPairSkip,
NP_SKIP | NP_HALF | NP_FULL | NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairSkipTemp<0, 0> NPairSkip;
NPairStyle(skip/ghost, NPairStyle(skip/ghost,
NPairSkip, NPairSkip,
NP_SKIP | NP_HALF | NP_FULL | NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST); NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST);
typedef NPairSkipTemp<1, 0> NPairSkipSize;
NPairStyle(skip/half/size,
NPairSkipSize,
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);
typedef NPairSkipTemp<0, 1> NPairSkipTrim;
NPairStyle(skip/trim,
NPairSkipTrim,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM);
typedef NPairSkipTemp<0, 1> NPairSkipTrim;
NPairStyle(skip/ghost/trim,
NPairSkipTrim,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM);
typedef NPairSkipTemp<1, 1> NPairSkipTrimSize;
NPairStyle(skip/trim/half/size,
NPairSkipTrimSize,
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_TRIM);
// clang-format on // clang-format on
#else #else
@ -34,9 +63,10 @@ NPairStyle(skip/ghost,
namespace LAMMPS_NS { namespace LAMMPS_NS {
class NPairSkip : public NPair { template<int SIZE, int TRIM>
class NPairSkipTemp : public NPair {
public: public:
NPairSkip(class LAMMPS *); NPairSkipTemp(class LAMMPS *);
void build(class NeighList *) override; void build(class NeighList *) override;
}; };

49
src/npair_skip_respa.cpp
View File

@ -23,7 +23,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
NPairSkipRespa::NPairSkipRespa(LAMMPS *lmp) : NPair(lmp) {} template<int TRIM>
NPairSkipRespaTemp<TRIM>::NPairSkipRespaTemp(LAMMPS *lmp) : NPair(lmp) {}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
build skip list for subset of types from parent list build skip list for subset of types from parent list
@ -31,7 +32,8 @@ NPairSkipRespa::NPairSkipRespa(LAMMPS *lmp) : NPair(lmp) {}
this is for respa lists, copy the inner/middle values from parent this is for respa lists, copy the inner/middle values from parent
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void NPairSkipRespa::build(NeighList *list) template<int TRIM>
void NPairSkipRespaTemp<TRIM>::build(NeighList *list)
{ {
int i, j, ii, jj, n, itype, jnum, joriginal, n_inner, n_middle; int i, j, ii, jj, n, itype, jnum, joriginal, n_inner, n_middle;
int *neighptr, *jlist, *neighptr_inner, *neighptr_middle; int *neighptr, *jlist, *neighptr_inner, *neighptr_middle;
@ -76,6 +78,11 @@ void NPairSkipRespa::build(NeighList *list)
ipage_inner->reset(); ipage_inner->reset();
if (respamiddle) ipage_middle->reset(); if (respamiddle) ipage_middle->reset();
double **x = atom->x;
double xtmp, ytmp, ztmp;
double delx, dely, delz, rsq;
double cutsq_custom = cutoff_custom * cutoff_custom;
// loop over atoms in other list // loop over atoms in other list
// skip I atom entirely if iskip is set for type[I] // skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J] // skip I,J pair if ijskip is set for type[I],type[J]
@ -85,6 +92,12 @@ void NPairSkipRespa::build(NeighList *list)
itype = type[i]; itype = type[i];
if (iskip[itype]) continue; if (iskip[itype]) continue;
if (TRIM) {
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
}
n = n_inner = 0; n = n_inner = 0;
neighptr = ipage->vget(); neighptr = ipage->vget();
neighptr_inner = ipage_inner->vget(); neighptr_inner = ipage_inner->vget();
@ -102,6 +115,15 @@ void NPairSkipRespa::build(NeighList *list)
joriginal = jlist[jj]; joriginal = jlist[jj];
j = joriginal & NEIGHMASK; j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue; if (ijskip[itype][type[j]]) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
}
neighptr[n++] = joriginal; neighptr[n++] = joriginal;
} }
@ -114,6 +136,15 @@ void NPairSkipRespa::build(NeighList *list)
joriginal = jlist[jj]; joriginal = jlist[jj];
j = joriginal & NEIGHMASK; j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue; if (ijskip[itype][type[j]]) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
}
neighptr_inner[n_inner++] = joriginal; neighptr_inner[n_inner++] = joriginal;
} }
@ -127,6 +158,15 @@ void NPairSkipRespa::build(NeighList *list)
joriginal = jlist[jj]; joriginal = jlist[jj];
j = joriginal & NEIGHMASK; j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue; if (ijskip[itype][type[j]]) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
}
neighptr_middle[n_middle++] = joriginal; neighptr_middle[n_middle++] = joriginal;
} }
} }
@ -158,3 +198,8 @@ void NPairSkipRespa::build(NeighList *list)
list->inum_inner = inum; list->inum_inner = inum;
if (respamiddle) list->inum_middle = inum; if (respamiddle) list->inum_middle = inum;
} }
namespace LAMMPS_NS {
template class NPairSkipRespaTemp<0>;
template class NPairSkipRespaTemp<1>;
}

14
src/npair_skip_respa.h
View File

@ -13,11 +13,20 @@
#ifdef NPAIR_CLASS #ifdef NPAIR_CLASS
// clang-format off // clang-format off
typedef NPairSkipRespaTemp<0> NPairSkipRespa;
NPairStyle(skip/half/respa, NPairStyle(skip/half/respa,
NPairSkipRespa, NPairSkipRespa,
NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairSkipRespaTemp<0> NPairSkipTrimRespa;
NPairStyle(skip/trim/half/respa,
NPairSkipTrimRespa,
NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM);
// clang-format on // clang-format on
#else #else
@ -28,9 +37,10 @@ NPairStyle(skip/half/respa,
namespace LAMMPS_NS { namespace LAMMPS_NS {
class NPairSkipRespa : public NPair { template<int TRIM>
class NPairSkipRespaTemp : public NPair {
public: public:
NPairSkipRespa(class LAMMPS *); NPairSkipRespaTemp(class LAMMPS *);
void build(class NeighList *) override; void build(class NeighList *) override;
}; };

86
src/npair_skip_size.cpp
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@ -1,86 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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.
------------------------------------------------------------------------- */
#include "npair_skip_size.h"
#include "atom.h"
#include "error.h"
#include "my_page.h"
#include "neigh_list.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairSkipSize::NPairSkipSize(LAMMPS *lmp) : NPair(lmp) {}
/* ----------------------------------------------------------------------
build skip list for subset of types from parent list
iskip and ijskip flag which atom types and type pairs to skip
------------------------------------------------------------------------- */
void NPairSkipSize::build(NeighList *list)
{
int i, j, ii, jj, n, itype, jnum, joriginal;
int *neighptr, *jlist;
int *type = atom->type;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
MyPage<int> *ipage = list->ipage;
int *ilist_skip = list->listskip->ilist;
int *numneigh_skip = list->listskip->numneigh;
int **firstneigh_skip = list->listskip->firstneigh;
int inum_skip = list->listskip->inum;
int *iskip = list->iskip;
int **ijskip = list->ijskip;
int inum = 0;
ipage->reset();
// loop over atoms in other list
// skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J]
for (ii = 0; ii < inum_skip; ii++) {
i = ilist_skip[ii];
itype = type[i];
if (iskip[itype]) continue;
n = 0;
neighptr = ipage->vget();
// loop over parent non-skip size list
jlist = firstneigh_skip[i];
jnum = numneigh_skip[i];
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
neighptr[n++] = joriginal;
}
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
ipage->vgot(n);
if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
}
list->inum = inum;
}

39
src/npair_skip_size.h
View File

@ -1,39 +0,0 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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
// clang-format off
NPairStyle(skip/half/size,
NPairSkipSize,
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);
// clang-format on
#else
#ifndef LMP_NPAIR_SKIP_SIZE_H
#define LMP_NPAIR_SKIP_SIZE_H
#include "npair.h"
namespace LAMMPS_NS {
class NPairSkipSize : public NPair {
public:
NPairSkipSize(class LAMMPS *);
void build(class NeighList *) override;
};
} // namespace LAMMPS_NS
#endif
#endif

30
src/npair_skip_size_off2on.cpp
View File

@ -22,7 +22,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
NPairSkipSizeOff2on::NPairSkipSizeOff2on(LAMMPS *lmp) : NPair(lmp) {} template<int TRIM>
NPairSkipSizeOff2onTemp<TRIM>::NPairSkipSizeOff2onTemp(LAMMPS *lmp) : NPair(lmp) {}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
build skip list for subset of types from parent list build skip list for subset of types from parent list
@ -30,7 +31,8 @@ NPairSkipSizeOff2on::NPairSkipSizeOff2on(LAMMPS *lmp) : NPair(lmp) {}
parent non-skip list used newton off, this skip list is newton on parent non-skip list used newton off, this skip list is newton on
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void NPairSkipSizeOff2on::build(NeighList *list) template<int TRIM>
void NPairSkipSizeOff2onTemp<TRIM>::build(NeighList *list)
{ {
int i, j, ii, jj, n, itype, jnum, joriginal; int i, j, ii, jj, n, itype, jnum, joriginal;
tagint itag, jtag; tagint itag, jtag;
@ -56,6 +58,11 @@ void NPairSkipSizeOff2on::build(NeighList *list)
int inum = 0; int inum = 0;
ipage->reset(); ipage->reset();
double **x = atom->x;
double xtmp, ytmp, ztmp;
double delx, dely, delz, rsq;
double cutsq_custom = cutoff_custom * cutoff_custom;
// loop over atoms in other list // loop over atoms in other list
// skip I atom entirely if iskip is set for type[I] // skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J] // skip I,J pair if ijskip is set for type[I],type[J]
@ -66,6 +73,12 @@ void NPairSkipSizeOff2on::build(NeighList *list)
if (iskip[itype]) continue; if (iskip[itype]) continue;
itag = tag[i]; itag = tag[i];
if (TRIM) {
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
}
n = 0; n = 0;
neighptr = ipage->vget(); neighptr = ipage->vget();
@ -84,6 +97,14 @@ void NPairSkipSizeOff2on::build(NeighList *list)
jtag = tag[j]; jtag = tag[j];
if (j >= nlocal && jtag < itag) continue; if (j >= nlocal && jtag < itag) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
}
neighptr[n++] = joriginal; neighptr[n++] = joriginal;
} }
@ -95,3 +116,8 @@ void NPairSkipSizeOff2on::build(NeighList *list)
} }
list->inum = inum; list->inum = inum;
} }
namespace LAMMPS_NS {
template class NPairSkipSizeOff2onTemp<0>;
template class NPairSkipSizeOff2onTemp<1>;
}

13
src/npair_skip_size_off2on.h
View File

@ -13,11 +13,19 @@
#ifdef NPAIR_CLASS #ifdef NPAIR_CLASS
// clang-format off // clang-format off
typedef NPairSkipSizeOff2onTemp<0> NPairSkipSizeOff2on;
NPairStyle(skip/size/off2on, NPairStyle(skip/size/off2on,
NPairSkipSizeOff2on, NPairSkipSizeOff2on,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairSkipSizeOff2onTemp<0> NPairSkipTrimSizeOff2on;
NPairStyle(skip/trim/size/off2on,
NPairSkipTrimSizeOff2on,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM);
// clang-format on // clang-format on
#else #else
@ -28,9 +36,10 @@ NPairStyle(skip/size/off2on,
namespace LAMMPS_NS { namespace LAMMPS_NS {
class NPairSkipSizeOff2on : public NPair { template<int TRIM>
class NPairSkipSizeOff2onTemp : public NPair {
public: public:
NPairSkipSizeOff2on(class LAMMPS *); NPairSkipSizeOff2onTemp(class LAMMPS *);
void build(class NeighList *) override; void build(class NeighList *) override;
}; };

44
src/npair_skip_size_off2on_oneside.cpp
View File

@ -24,7 +24,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
NPairSkipSizeOff2onOneside::NPairSkipSizeOff2onOneside(LAMMPS *lmp) : template<int TRIM>
NPairSkipSizeOff2onOnesideTemp<TRIM>::NPairSkipSizeOff2onOnesideTemp(LAMMPS *lmp) :
NPair(lmp) {} NPair(lmp) {}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -34,7 +35,8 @@ NPairSkipSizeOff2onOneside::NPairSkipSizeOff2onOneside(LAMMPS *lmp) :
this skip list is newton on and onesided this skip list is newton on and onesided
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void NPairSkipSizeOff2onOneside::build(NeighList *list) template<int TRIM>
void NPairSkipSizeOff2onOnesideTemp<TRIM>::build(NeighList *list)
{ {
int i, j, ii, jj, itype, jnum, joriginal, flip, tmp; int i, j, ii, jj, itype, jnum, joriginal, flip, tmp;
int *surf, *jlist; int *surf, *jlist;
@ -61,6 +63,11 @@ void NPairSkipSizeOff2onOneside::build(NeighList *list)
int inum = 0; int inum = 0;
ipage->reset(); ipage->reset();
double **x = atom->x;
double xtmp, ytmp, ztmp;
double delx, dely, delz, rsq;
double cutsq_custom = cutoff_custom * cutoff_custom;
// two loops over parent list required, one to count, one to store // two loops over parent list required, one to count, one to store
// because onesided constraint means pair I,J may be stored with I or J // because onesided constraint means pair I,J may be stored with I or J
// so don't know in advance how much space to alloc for each atom's neighs // so don't know in advance how much space to alloc for each atom's neighs
@ -76,6 +83,12 @@ void NPairSkipSizeOff2onOneside::build(NeighList *list)
itype = type[i]; itype = type[i];
if (iskip[itype]) continue; if (iskip[itype]) continue;
if (TRIM) {
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
}
// loop over parent non-skip size list // loop over parent non-skip size list
jlist = firstneigh_skip[i]; jlist = firstneigh_skip[i];
@ -86,6 +99,14 @@ void NPairSkipSizeOff2onOneside::build(NeighList *list)
j = joriginal & NEIGHMASK; j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue; if (ijskip[itype][type[j]]) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
}
// flip I,J if necessary to satisfy onesided constraint // flip I,J if necessary to satisfy onesided constraint
// do not keep if I is now ghost // do not keep if I is now ghost
@ -121,6 +142,12 @@ void NPairSkipSizeOff2onOneside::build(NeighList *list)
itype = type[i]; itype = type[i];
if (iskip[itype]) continue; if (iskip[itype]) continue;
if (TRIM) {
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
}
// loop over parent non-skip size list and optionally its history info // loop over parent non-skip size list and optionally its history info
jlist = firstneigh_skip[i]; jlist = firstneigh_skip[i];
@ -131,6 +158,14 @@ void NPairSkipSizeOff2onOneside::build(NeighList *list)
j = joriginal & NEIGHMASK; j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue; if (ijskip[itype][type[j]]) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
}
// flip I,J if necessary to satisfy onesided constraint // flip I,J if necessary to satisfy onesided constraint
// do not keep if I is now ghost // do not keep if I is now ghost
@ -157,3 +192,8 @@ void NPairSkipSizeOff2onOneside::build(NeighList *list)
list->inum = inum; list->inum = inum;
} }
namespace LAMMPS_NS {
template class NPairSkipSizeOff2onOnesideTemp<0>;
template class NPairSkipSizeOff2onOnesideTemp<1>;
}

13
src/npair_skip_size_off2on_oneside.h
View File

@ -13,11 +13,19 @@
#ifdef NPAIR_CLASS #ifdef NPAIR_CLASS
// clang-format off // clang-format off
typedef NPairSkipSizeOff2onOnesideTemp<0> NPairSkipSizeOff2onOneside;
NPairStyle(skip/size/off2on/oneside, NPairStyle(skip/size/off2on/oneside,
NPairSkipSizeOff2onOneside, NPairSkipSizeOff2onOneside,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI); NP_ORTHO | NP_TRI);
typedef NPairSkipSizeOff2onOnesideTemp<1> NPairSkipTrimSizeOff2onOneside;
NPairStyle(skip/trim/size/off2on/oneside,
NPairSkipTrimSizeOff2onOneside,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI | NP_TRIM);
// clang-format on // clang-format on
#else #else
@ -28,9 +36,10 @@ NPairStyle(skip/size/off2on/oneside,
namespace LAMMPS_NS { namespace LAMMPS_NS {
class NPairSkipSizeOff2onOneside : public NPair { template<int TRIM>
class NPairSkipSizeOff2onOnesideTemp : public NPair {
public: public:
NPairSkipSizeOff2onOneside(class LAMMPS *); NPairSkipSizeOff2onOnesideTemp(class LAMMPS *);
void build(class NeighList *) override; void build(class NeighList *) override;
}; };

118
src/npair_skip_trim.cpp
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@ -1,118 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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.
------------------------------------------------------------------------- */
#include "npair_skip_trim.h"
#include "atom.h"
#include "error.h"
#include "my_page.h"
#include "neigh_list.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairSkipTrim::NPairSkipTrim(LAMMPS *lmp) : NPair(lmp) {}
/* ----------------------------------------------------------------------
build skip list for subset of types from parent list
works for half and full lists
works for owned (non-ghost) list, also for ghost list
iskip and ijskip flag which atom types and type pairs to skip
if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
------------------------------------------------------------------------- */
void NPairSkipTrim::build(NeighList *list)
{
int i, j, ii, jj, n, itype, jnum, joriginal;
int *neighptr, *jlist;
int *type = atom->type;
int nlocal = atom->nlocal;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
MyPage<int> *ipage = list->ipage;
int *ilist_skip = list->listskip->ilist;
int *numneigh_skip = list->listskip->numneigh;
int **firstneigh_skip = list->listskip->firstneigh;
int num_skip = list->listskip->inum;
if (list->ghost) num_skip += list->listskip->gnum;
int *iskip = list->iskip;
int **ijskip = list->ijskip;
int inum = 0;
ipage->reset();
double **x = atom->x;
double xtmp, ytmp, ztmp;
double delx, dely, delz, rsq;
double cutsq_custom = cutoff_custom * cutoff_custom;
// loop over atoms in other list
// skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J]
for (ii = 0; ii < num_skip; ii++) {
i = ilist_skip[ii];
itype = type[i];
if (iskip[itype]) continue;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
n = 0;
neighptr = ipage->vget();
// loop over parent non-skip list
jlist = firstneigh_skip[i];
jnum = numneigh_skip[i];
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
neighptr[n++] = joriginal;
}
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
ipage->vgot(n);
if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
}
list->inum = inum;
if (list->ghost) {
int num = 0;
for (i = 0; i < inum; i++)
if (ilist[i] < nlocal)
num++;
else
break;
list->inum = num;
list->gnum = inum - num;
}
}

46
src/npair_skip_trim.h
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@ -1,46 +0,0 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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
// clang-format off
NPairStyle(skip/trim,
NPairSkipTrim,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM);
NPairStyle(skip/ghost/trim,
NPairSkipTrim,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM);
// clang-format on
#else
#ifndef LMP_NPAIR_SKIP_TRIM_H
#define LMP_NPAIR_SKIP_TRIM_H
#include "npair.h"
namespace LAMMPS_NS {
class NPairSkipTrim : public NPair {
public:
NPairSkipTrim(class LAMMPS *);
void build(class NeighList *) override;
};
} // namespace LAMMPS_NS
#endif
#endif

193
src/npair_skip_trim_respa.cpp
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@ -1,193 +0,0 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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.
------------------------------------------------------------------------- */
#include "npair_skip_trim_respa.h"
#include "atom.h"
#include "error.h"
#include "my_page.h"
#include "neigh_list.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairSkipTrimRespa::NPairSkipTrimRespa(LAMMPS *lmp) : NPair(lmp) {}
/* ----------------------------------------------------------------------
build skip list for subset of types from parent list
iskip and ijskip flag which atom types and type pairs to skip
this is for respa lists, copy the inner/middle values from parent
------------------------------------------------------------------------- */
void NPairSkipTrimRespa::build(NeighList *list)
{
int i,j,ii,jj,n,itype,jnum,joriginal,n_inner,n_middle;
int *neighptr,*jlist,*neighptr_inner,*neighptr_middle;
int *type = atom->type;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
MyPage<int> *ipage = list->ipage;
int *ilist_skip = list->listskip->ilist;
int *numneigh_skip = list->listskip->numneigh;
int **firstneigh_skip = list->listskip->firstneigh;
int inum_skip = list->listskip->inum;
int *iskip = list->iskip;
int **ijskip = list->ijskip;
int *ilist_inner = list->ilist_inner;
int *numneigh_inner = list->numneigh_inner;
int **firstneigh_inner = list->firstneigh_inner;
MyPage<int> *ipage_inner = list->ipage_inner;
int *numneigh_inner_skip = list->listskip->numneigh_inner;
int **firstneigh_inner_skip = list->listskip->firstneigh_inner;
int *ilist_middle,*numneigh_middle,**firstneigh_middle;
MyPage<int> *ipage_middle;
int *numneigh_middle_skip,**firstneigh_middle_skip;
int respamiddle = list->respamiddle;
if (respamiddle) {
ilist_middle = list->ilist_middle;
numneigh_middle = list->numneigh_middle;
firstneigh_middle = list->firstneigh_middle;
ipage_middle = list->ipage_middle;
numneigh_middle_skip = list->listskip->numneigh_middle;
firstneigh_middle_skip = list->listskip->firstneigh_middle;
}
int inum = 0;
ipage->reset();
ipage_inner->reset();
if (respamiddle) ipage_middle->reset();
double **x = atom->x;
double xtmp, ytmp, ztmp;
double delx, dely, delz, rsq;
double cutsq_custom = cutoff_custom * cutoff_custom;
// loop over atoms in other list
// skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J]
for (ii = 0; ii < inum_skip; ii++) {
i = ilist_skip[ii];
itype = type[i];
if (iskip[itype]) continue;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
n = n_inner = 0;
neighptr = ipage->vget();
neighptr_inner = ipage_inner->vget();
if (respamiddle) {
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
// loop over parent outer rRESPA list
jlist = firstneigh_skip[i];
jnum = numneigh_skip[i];
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
neighptr[n++] = joriginal;
}
// loop over parent inner rRESPA list
jlist = firstneigh_inner_skip[i];
jnum = numneigh_inner_skip[i];
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
neighptr_inner[n_inner++] = joriginal;
}
// loop over parent middle rRESPA list
if (respamiddle) {
jlist = firstneigh_middle_skip[i];
jnum = numneigh_middle_skip[i];
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
neighptr_middle[n_middle++] = joriginal;
}
}
ilist[inum] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
ilist_inner[inum] = i;
firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner;
ipage_inner->vgot(n);
if (ipage_inner->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) {
ilist_middle[inum] = i;
firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle;
ipage_middle->vgot(n);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
inum++;
}
list->inum = inum;
list->inum_inner = inum;
if (respamiddle) list->inum_middle = inum;
}

40
src/npair_skip_trim_respa.h
View File

@ -1,40 +0,0 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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
// clang-format off
NPairStyle(skip/trim/half/respa,
NPairSkipTrimRespa,
NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM);
// clang-format on
#else
#ifndef LMP_NPAIR_SKIP_TRIM_RESPA_H
#define LMP_NPAIR_SKIP_TRIM_RESPA_H
#include "npair.h"
namespace LAMMPS_NS {
class NPairSkipTrimRespa : public NPair {
public:
NPairSkipTrimRespa(class LAMMPS *);
void build(class NeighList *) override;
};
} // namespace LAMMPS_NS
#endif
#endif

102
src/npair_skip_trim_size.cpp
View File

@ -1,102 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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.
------------------------------------------------------------------------- */
#include "npair_skip_trim_size.h"
#include "atom.h"
#include "error.h"
#include "my_page.h"
#include "neigh_list.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairSkipTrimSize::NPairSkipTrimSize(LAMMPS *lmp) : NPair(lmp) {}
/* ----------------------------------------------------------------------
build skip list for subset of types from parent list
iskip and ijskip flag which atom types and type pairs to skip
------------------------------------------------------------------------- */
void NPairSkipTrimSize::build(NeighList *list)
{
int i, j, ii, jj, n, itype, jnum, joriginal;
int *neighptr, *jlist;
int *type = atom->type;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
MyPage<int> *ipage = list->ipage;
int *ilist_skip = list->listskip->ilist;
int *numneigh_skip = list->listskip->numneigh;
int **firstneigh_skip = list->listskip->firstneigh;
int inum_skip = list->listskip->inum;
int *iskip = list->iskip;
int **ijskip = list->ijskip;
int inum = 0;
ipage->reset();
double **x = atom->x;
double xtmp, ytmp, ztmp;
double delx, dely, delz, rsq;
double cutsq_custom = cutoff_custom * cutoff_custom;
// loop over atoms in other list
// skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J]
for (ii = 0; ii < inum_skip; ii++) {
i = ilist_skip[ii];
itype = type[i];
if (iskip[itype]) continue;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
n = 0;
neighptr = ipage->vget();
// loop over parent non-skip size list
jlist = firstneigh_skip[i];
jnum = numneigh_skip[i];
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
neighptr[n++] = joriginal;
}
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
ipage->vgot(n);
if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
}
list->inum = inum;
}

39
src/npair_skip_trim_size.h
View File

@ -1,39 +0,0 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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
// clang-format off
NPairStyle(skip/trim/half/size,
NPairSkipTrimSize,
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_TRIM);
// clang-format on
#else
#ifndef LMP_NPAIR_SKIP_TRIM_SIZE_H
#define LMP_NPAIR_SKIP_TRIM_SIZE_H
#include "npair.h"
namespace LAMMPS_NS {
class NPairSkipTrimSize : public NPair {
public:
NPairSkipTrimSize(class LAMMPS *);
void build(class NeighList *) override;
};
} // namespace LAMMPS_NS
#endif
#endif

112
src/npair_skip_trim_size_off2on.cpp
View File

@ -1,112 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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.
------------------------------------------------------------------------- */
#include "npair_skip_trim_size_off2on.h"
#include "atom.h"
#include "error.h"
#include "my_page.h"
#include "neigh_list.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairSkipTrimSizeOff2on::NPairSkipTrimSizeOff2on(LAMMPS *lmp) : NPair(lmp) {}
/* ----------------------------------------------------------------------
build skip list for subset of types from parent list
iskip and ijskip flag which atom types and type pairs to skip
parent non-skip list used newton off, this skip list is newton on
------------------------------------------------------------------------- */
void NPairSkipTrimSizeOff2on::build(NeighList *list)
{
int i, j, ii, jj, n, itype, jnum, joriginal;
tagint itag, jtag;
int *neighptr, *jlist;
tagint *tag = atom->tag;
int *type = atom->type;
int nlocal = atom->nlocal;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
MyPage<int> *ipage = list->ipage;
int *ilist_skip = list->listskip->ilist;
int *numneigh_skip = list->listskip->numneigh;
int **firstneigh_skip = list->listskip->firstneigh;
int inum_skip = list->listskip->inum;
int *iskip = list->iskip;
int **ijskip = list->ijskip;
int inum = 0;
ipage->reset();
double **x = atom->x;
double xtmp, ytmp, ztmp;
double delx, dely, delz, rsq;
double cutsq_custom = cutoff_custom * cutoff_custom;
// loop over atoms in other list
// skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J]
for (ii = 0; ii < inum_skip; ii++) {
i = ilist_skip[ii];
itype = type[i];
if (iskip[itype]) continue;
itag = tag[i];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
n = 0;
neighptr = ipage->vget();
// loop over parent non-skip size list and optionally its history info
jlist = firstneigh_skip[i];
jnum = numneigh_skip[i];
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
// only keep I,J when J = ghost if Itag < Jtag
jtag = tag[j];
if (j >= nlocal && jtag < itag) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
neighptr[n++] = joriginal;
}
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
ipage->vgot(n);
if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
}
list->inum = inum;
}

40
src/npair_skip_trim_size_off2on.h
View File

@ -1,40 +0,0 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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
// clang-format off
NPairStyle(skip/trim/size/off2on,
NPairSkipTrimSizeOff2on,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM);
// clang-format on
#else
#ifndef LMP_NPAIR_SKIP_TRIM_SIZE_OFF2ON_H
#define LMP_NPAIR_SKIP_TRIM_SIZE_OFF2ON_H
#include "npair.h"
namespace LAMMPS_NS {
class NPairSkipTrimSizeOff2on : public NPair {
public:
NPairSkipTrimSizeOff2on(class LAMMPS *);
void build(class NeighList *) override;
};
} // namespace LAMMPS_NS
#endif
#endif

185
src/npair_skip_trim_size_off2on_oneside.cpp
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@ -1,185 +0,0 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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.
------------------------------------------------------------------------- */
#include "npair_skip_trim_size_off2on_oneside.h"
#include "atom.h"
#include "domain.h"
#include "error.h"
#include "my_page.h"
#include "neigh_list.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairSkipTrimSizeOff2onOneside::NPairSkipTrimSizeOff2onOneside(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------
build skip list for subset of types from parent list
iskip and ijskip flag which atom types and type pairs to skip
parent non-skip list used newton off and was not onesided,
this skip list is newton on and onesided
------------------------------------------------------------------------- */
void NPairSkipTrimSizeOff2onOneside::build(NeighList *list)
{
int i,j,ii,jj,itype,jnum,joriginal,flip,tmp;
int *surf,*jlist;
int *type = atom->type;
int nlocal = atom->nlocal;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
MyPage<int> *ipage = list->ipage;
int *ilist_skip = list->listskip->ilist;
int *numneigh_skip = list->listskip->numneigh;
int **firstneigh_skip = list->listskip->firstneigh;
int inum_skip = list->listskip->inum;
int *iskip = list->iskip;
int **ijskip = list->ijskip;
if (domain->dimension == 2) surf = atom->line;
else surf = atom->tri;
int inum = 0;
ipage->reset();
double **x = atom->x;
double xtmp, ytmp, ztmp;
double delx, dely, delz, rsq;
double cutsq_custom = cutoff_custom * cutoff_custom;
// two loops over parent list required, one to count, one to store
// because onesided constraint means pair I,J may be stored with I or J
// so don't know in advance how much space to alloc for each atom's neighs
// first loop over atoms in other list to count neighbors
// skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J]
for (i = 0; i < nlocal; i++) numneigh[i] = 0;
for (ii = 0; ii < inum_skip; ii++) {
i = ilist_skip[ii];
itype = type[i];
if (iskip[itype]) continue;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
// loop over parent non-skip size list
jlist = firstneigh_skip[i];
jnum = numneigh_skip[i];
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
// flip I,J if necessary to satisfy onesided constraint
// do not keep if I is now ghost
if (surf[i] >= 0) {
if (j >= nlocal) continue;
tmp = i;
i = j;
j = tmp;
flip = 1;
} else flip = 0;
numneigh[i]++;
if (flip) i = j;
}
}
// allocate all per-atom neigh list chunks
for (i = 0; i < nlocal; i++) {
if (numneigh[i] == 0) continue;
firstneigh[i] = ipage->get(numneigh[i]);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
// second loop over atoms in other list to store neighbors
// skip I atom entirely if iskip is set for type[I]
// skip I,J pair if ijskip is set for type[I],type[J]
for (i = 0; i < nlocal; i++) numneigh[i] = 0;
for (ii = 0; ii < inum_skip; ii++) {
i = ilist_skip[ii];
itype = type[i];
if (iskip[itype]) continue;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
// loop over parent non-skip size list and optionally its history info
jlist = firstneigh_skip[i];
jnum = numneigh_skip[i];
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (ijskip[itype][type[j]]) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
// flip I,J if necessary to satisfy onesided constraint
// do not keep if I is now ghost
if (surf[i] >= 0) {
if (j >= nlocal) continue;
tmp = i;
i = j;
j = tmp;
flip = 1;
} else flip = 0;
// store j in neigh list, not joriginal, like other neigh methods
// OK, b/c there is no special list flagging for surfs
firstneigh[i][numneigh[i]] = j;
numneigh[i]++;
if (flip) i = j;
}
// only add atom I to ilist if it has neighbors
if (numneigh[i]) ilist[inum++] = i;
}
list->inum = inum;
}

40
src/npair_skip_trim_size_off2on_oneside.h
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@ -1,40 +0,0 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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
// clang-format off
NPairStyle(skip/trim/size/off2on/oneside,
NPairSkipTrimSizeOff2onOneside,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI | NP_TRIM);
// clang-format on
#else
#ifndef LMP_NPAIR_SKIP_TRIM_SIZE_OFF2ON_ONESIDE_H
#define LMP_NPAIR_SKIP_TRIM_SIZE_OFF2ON_ONESIDE_H
#include "npair.h"
namespace LAMMPS_NS {
class NPairSkipTrimSizeOff2onOneside : public NPair {
public:
NPairSkipTrimSizeOff2onOneside(class LAMMPS *);
void build(class NeighList *) override;
};
} // namespace LAMMPS_NS
#endif
#endif