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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10230 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-07-08 20:10:50 +00:00
parent 0b8e46c7e3
commit 60d49a7aad
29 changed files with 934 additions and 1528 deletions
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69
src/MANYBODY/pair_airebo.cpp
View File

@ -31,6 +31,7 @@
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "my_page.h"
#include "math_const.h"
#include "math_special.h"
#include "memory.h"
@ -55,8 +56,9 @@ PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp)
maxlocal = 0;
REBO_numneigh = NULL;
REBO_firstneigh = NULL;
maxpage = 0;
pages = NULL;
ipage = NULL;
pgsize = oneatom = 0;
nC = nH = NULL;
manybody_flag = 1;
}
@ -69,8 +71,7 @@ PairAIREBO::~PairAIREBO()
{
memory->destroy(REBO_numneigh);
memory->sfree(REBO_firstneigh);
for (int i = 0; i < maxpage; i++) memory->destroy(pages[i]);
memory->sfree(pages);
delete [] ipage;
memory->destroy(nC);
memory->destroy(nH);
@ -221,11 +222,24 @@ void PairAIREBO::init_style()
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->ghost = 1;
// local REBO neighbor list memory
// local REBO neighbor list
// create pages if first time or if neighbor pgsize/oneatom has changed
pgsize = neighbor->pgsize;
oneatom = neighbor->oneatom;
if (maxpage == 0) add_pages();
int create = 0;
if (ipage == NULL) create = 1;
if (pgsize != neighbor->pgsize) create = 1;
if (oneatom != neighbor->oneatom) create = 1;
if (create) {
delete [] ipage;
pgsize = neighbor->pgsize;
oneatom = neighbor->oneatom;
int nmypage= comm->nthreads;
ipage = new MyPage<int>[nmypage];
for (int i = 0; i < nmypage; i++)
ipage[i].init(oneatom,pgsize,PGDELTA);
}
}
/* ----------------------------------------------------------------------
@ -329,19 +343,13 @@ void PairAIREBO::REBO_neigh()
// store all REBO neighs of owned and ghost atoms
// scan full neighbor list of I
int npage = 0;
int npnt = 0;
ipage->reset();
for (ii = 0; ii < allnum; ii++) {
i = ilist[ii];
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == maxpage) add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
xtmp = x[i][0];
ytmp = x[i][1];
@ -371,10 +379,9 @@ void PairAIREBO::REBO_neigh()
REBO_firstneigh[i] = neighptr;
REBO_numneigh[i] = n;
npnt += n;
if (npnt >= pgsize)
error->one(FLERR,
"Neighbor list overflow, boost neigh_modify one or page");
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
}
@ -3285,21 +3292,6 @@ double PairAIREBO::TijSpline(double Nij, double Nji,
return Tijf;
}
/* ----------------------------------------------------------------------
add pages to REBO neighbor list
------------------------------------------------------------------------- */
void PairAIREBO::add_pages(int howmany)
{
int toppage = maxpage;
maxpage += howmany*PGDELTA;
pages = (int **)
memory->srealloc(pages,maxpage*sizeof(int *),"AIREBO:pages");
for (int i = toppage; i < maxpage; i++)
memory->create(pages[i],pgsize,"AIREBO:pages[i]");
}
/* ----------------------------------------------------------------------
read AIREBO potential file
------------------------------------------------------------------------- */
@ -4199,7 +4191,10 @@ double PairAIREBO::memory_usage()
double bytes = 0.0;
bytes += maxlocal * sizeof(int);
bytes += maxlocal * sizeof(int *);
bytes += maxpage * neighbor->pgsize * sizeof(int);
bytes += 3 * maxlocal * sizeof(double);
for (int i = 0; i < comm->nthreads; i++)
bytes += ipage[i].size();
bytes += 2*maxlocal * sizeof(double);
return bytes;
}

12
src/MANYBODY/pair_airebo.h
View File

@ -21,6 +21,7 @@ PairStyle(airebo,PairAIREBO)
#define LMP_PAIR_AIREBO_H
#include "pair.h"
#include "my_page.h"
#include "math.h"
#include "math_const.h"
@ -38,15 +39,10 @@ class PairAIREBO : public Pair {
double memory_usage();
protected:
int **pages; // neighbor list pages
int *map; // 0 (C), 1 (H), or -1 (NULL) for each type
int me;
int ljflag,torflag; // 0/1 if LJ,torsion terms included
int maxlocal; // size of numneigh, firstneigh arrays
int maxpage; // # of pages currently allocated
int pgsize; // size of neighbor page
int oneatom; // max # of neighbors for one atom
double cutlj; // user-specified LJ cutoff
double cutljrebosq; // cut for when to compute
@ -56,8 +52,13 @@ class PairAIREBO : public Pair {
double **lj1,**lj2,**lj3,**lj4; // pre-computed LJ coeffs for C,H types
double cut3rebo; // maximum distance for 3rd REBO neigh
int maxlocal; // size of numneigh, firstneigh arrays
int pgsize; // size of neighbor page
int oneatom; // max # of neighbors for one atom
MyPage<int> *ipage; // neighbor list pages
int *REBO_numneigh; // # of pair neighbors for each atom
int **REBO_firstneigh; // ptr to 1st neighbor of each atom
double *closestdistsq; // closest owned atom dist to each ghost
double *nC,*nH; // sum of weighting fns with REBO neighs
@ -101,7 +102,6 @@ class PairAIREBO : public Pair {
double piRCSpline(double, double, double, int, int, double *);
double TijSpline(double, double, double, double *);
void add_pages(int howmany = 1);
void read_file(char *);
double Sp5th(double, double *, double *);

84
src/MANYBODY/pair_comb.cpp
View File

@ -31,6 +31,7 @@
#include "neigh_request.h"
#include "group.h"
#include "update.h"
#include "my_page.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
@ -73,8 +74,9 @@ PairComb::PairComb(LAMMPS *lmp) : Pair(lmp)
sht_num = NULL;
sht_first = NULL;
maxpage = 0;
pages = NULL;
ipage = NULL;
pgsize = oneatom = 0;
// set comm size needed by this Pair
@ -108,6 +110,8 @@ PairComb::~PairComb()
memory->destroy(sht_num);
memory->destroy(sht_first);
delete [] ipage;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
@ -541,9 +545,24 @@ void PairComb::init_style()
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
pgsize = neighbor->pgsize;
oneatom = neighbor->oneatom;
if (maxpage == 0) add_pages();
// local Comb neighbor list
// create pages if first time or if neighbor pgsize/oneatom has changed
int create = 0;
if (ipage == NULL) create = 1;
if (pgsize != neighbor->pgsize) create = 1;
if (oneatom != neighbor->oneatom) create = 1;
if (create) {
delete [] ipage;
pgsize = neighbor->pgsize;
oneatom = neighbor->oneatom;
int nmypage = comm->nthreads;
ipage = new MyPage<int>[nmypage];
for (int i = 0; i < nmypage; i++)
ipage[i].init(oneatom,pgsize);
}
}
/* ----------------------------------------------------------------------
@ -1364,8 +1383,7 @@ void PairComb::sm_table()
memory->create(NCo,nmax,"pair:NCo");
memory->create(bbij,nmax,MAXNEIGH,"pair:bbij");
memory->create(sht_num,nmax,"pair:sht_num");
sht_first = (int **) memory->smalloc(nmax*sizeof(int *),
"pair:sht_first");
sht_first = (int **) memory->smalloc(nmax*sizeof(int *),"pair:sht_first");
// set interaction number: 0-0=0, 1-1=1, 0-1=1-0=2
@ -2023,18 +2041,6 @@ void PairComb::unpack_reverse_comm(int n, int *list, double *buf)
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based arrays
------------------------------------------------------------------------- */
double PairComb::memory_usage()
{
double bytes = maxeatom * sizeof(double);
bytes += maxvatom*6 * sizeof(double);
bytes += nmax * sizeof(int);
bytes += MAXNEIGH * nmax * sizeof(int);
return bytes;
}
/* ---------------------------------------------------------------------- */
void PairComb::Short_neigh()
@ -2064,21 +2070,17 @@ void PairComb::Short_neigh()
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
int npntj = 0;
int npage = 0;
// create Comb neighbor list
ipage->reset();
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itype = type[i];
if (pgsize - npntj < oneatom) {
npntj = 0;
npage++;
if (npage == maxpage) add_pages();
}
nj = 0;
neighptrj = &pages[npage][npntj];
neighptrj = ipage->vget();
xtmp = x[i][0];
ytmp = x[i][1];
@ -2103,19 +2105,27 @@ void PairComb::Short_neigh()
sht_first[i] = neighptrj;
sht_num[i] = nj;
npntj += nj;
ipage->vgot(nj);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
}
/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
memory usage of local atom-based arrays
------------------------------------------------------------------------- */
void PairComb::add_pages(int howmany)
double PairComb::memory_usage()
{
int toppage = maxpage;
maxpage += howmany*PGDELTA;
double bytes = maxeatom * sizeof(double);
bytes += maxvatom*6 * sizeof(double);
bytes += nmax * sizeof(int);
bytes += nmax * sizeof(int *);
pages = (int **)
memory->srealloc(pages,maxpage*sizeof(int *),"pair:pages");
for (int i = toppage; i < maxpage; i++)
memory->create(pages[i],pgsize,"pair:pages[i]");
for (int i = 0; i < comm->nthreads; i++)
bytes += ipage[i].size();
bytes += nmax * sizeof(int);
bytes += MAXNEIGH*nmax * sizeof(double);
return bytes;
}

13
src/MANYBODY/pair_comb.h
View File

@ -21,6 +21,7 @@ PairStyle(comb,PairComb)
#define LMP_PAIR_COMB_H
#include "pair.h"
#include "my_page.h"
namespace LAMMPS_NS {
@ -77,6 +78,12 @@ class PairComb : public Pair {
int *NCo, cor_flag, cuo_flag, cuo_flag1, cuo_flag2;
double **bbij;
int pgsize; // size of neighbor page
int oneatom; // max # of neighbors for one atom
int *sht_num,**sht_first; // short-range neighbor list
MyPage<int> *ipage; // neighbor list pages
double cutmin;
void allocate();
virtual void read_file(char *);
void setup();
@ -145,13 +152,7 @@ class PairComb : public Pair {
int pack_comm(int , int *, double *, int, int *);
void unpack_comm(int , int , double *);
// short range neighbor list
void add_pages(int howmany = 1);
void Short_neigh();
int maxpage, pgsize, oneatom, **pages;
int *sht_num, **sht_first; // short-range neighbor list
double cutmin;
// vector functions, inline for efficiency

81
src/MANYBODY/pair_lcbop.cpp
View File

@ -30,6 +30,7 @@
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "my_page.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
@ -52,8 +53,9 @@ PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp) {
maxlocal = 0;
SR_numneigh = NULL;
SR_firstneigh = NULL;
maxpage = 0;
pages = NULL;
ipage = NULL;
pgsize = oneatom = 0;
N = NULL;
M = NULL;
}
@ -62,11 +64,11 @@ PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp) {
check if allocated, since class can be destructed when incomplete
------------------------------------------------------------------------- */
PairLCBOP::~PairLCBOP() {
PairLCBOP::~PairLCBOP()
{
memory->destroy(SR_numneigh);
memory->sfree(SR_firstneigh);
for (int i = 0; i < maxpage; i++) memory->destroy(pages[i]);
memory->sfree(pages);
delete [] ipage;
memory->destroy(N);
memory->destroy(M);
@ -191,11 +193,24 @@ void PairLCBOP::init_style()
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->ghost = 1;
// local SR neighbor list memory
// local SR neighbor list
// create pages if first time or if neighbor pgsize/oneatom has changed
pgsize = neighbor->pgsize;
oneatom = neighbor->oneatom;
if (maxpage == 0) add_pages();
int create = 0;
if (ipage == NULL) create = 1;
if (pgsize != neighbor->pgsize) create = 1;
if (oneatom != neighbor->oneatom) create = 1;
if (create) {
delete [] ipage;
pgsize = neighbor->pgsize;
oneatom = neighbor->oneatom;
int nmypage = comm->nthreads;
ipage = new MyPage<int>[nmypage];
for (int i = 0; i < nmypage; i++)
ipage[i].init(oneatom,pgsize,PGDELTA);
}
}
/* ----------------------------------------------------------------------
@ -238,9 +253,7 @@ double PairLCBOP::init_one(int i, int j)
void PairLCBOP::SR_neigh()
{
int i,j,ii,jj,n,
allnum, // number of atoms(both local and ghost) neighbors are stored for
jnum;
int i,j,ii,jj,n,allnum,jnum;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq,dS;
int *ilist,*jlist,*numneigh,**firstneigh;
int *neighptr;
@ -270,19 +283,13 @@ void PairLCBOP::SR_neigh()
// store all SR neighs of owned and ghost atoms
// scan full neighbor list of I
int npage = 0;
int npnt = 0; // position in current page
ipage->reset();
for (ii = 0; ii < allnum; ii++) {
i = ilist[ii];
if (pgsize - npnt < oneatom) { // ensure at least oneatom space free at current page
npnt = 0;
npage++;
if (npage == maxpage) add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
xtmp = x[i][0];
ytmp = x[i][1];
@ -307,14 +314,13 @@ void PairLCBOP::SR_neigh()
SR_firstneigh[i] = neighptr;
SR_numneigh[i] = n;
npnt += n;
if( npnt >= pgsize )
error->one(FLERR,
"Neighbor list overflow, boost neigh_modify one or page");
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
// calculate M_i
for (ii = 0; ii < allnum; ii++) {
i = ilist[ii];
@ -861,21 +867,6 @@ double PairLCBOP::b(int i, int j, double rij[3],
return bij;
}
/* ----------------------------------------------------------------------
add pages to SR neighbor list
------------------------------------------------------------------------- */
void PairLCBOP::add_pages(int howmany)
{
int toppage = maxpage;
maxpage += howmany*PGDELTA;
pages = (int **)
memory->srealloc(pages,maxpage*sizeof(int *),"LCBOP:pages");
for (int i = toppage; i < maxpage; i++)
memory->create(pages[i],pgsize,"LCBOP:pages[i]");
}
/* ----------------------------------------------------------------------
spline interpolation for G
------------------------------------------------------------------------- */
@ -1287,11 +1278,15 @@ void PairLCBOP::spline_init() {
memory usage of local atom-based arrays
------------------------------------------------------------------------- */
double PairLCBOP::memory_usage() {
double PairLCBOP::memory_usage()
{
double bytes = 0.0;
bytes += maxlocal * sizeof(int);
bytes += maxlocal * sizeof(int *);
bytes += maxpage * neighbor->pgsize * sizeof(int);
bytes += 3 * maxlocal * sizeof(double);
for (int i = 0; i < comm->nthreads; i++)
bytes += ipage[i].size();
bytes += 3*maxlocal * sizeof(double);
return bytes;
}

13
src/MANYBODY/pair_lcbop.h
View File

@ -21,6 +21,7 @@ PairStyle(lcbop,PairLCBOP)
#define LMP_PAIR_LCBOP_H
#include "pair.h"
#include "my_page.h"
#include "math.h"
#include "math_const.h"
@ -42,18 +43,20 @@ class PairLCBOP : public Pair {
int *map; // 0 (C) or -1 (NULL) for each type
int me;
int maxlocal; // size of numneigh, firstneigh arrays
int maxpage; // # of pages currently allocated
int pgsize; // size of neighbor page
int oneatom; // max # of neighbors for one atom
double cutLR; // LR cutoff
double cutLRsq; // LR cutoff squared
double cut3rebo; // maximum distance for 3rd SR neigh
int maxlocal; // size of numneigh, firstneigh arrays
int maxpage; // # of pages currently allocated
int pgsize; // size of neighbor page
int oneatom; // max # of neighbors for one atom
MyPage<int> *ipage; // neighbor list pages
int *SR_numneigh; // # of pair neighbors for each atom
int **SR_firstneigh; // ptr to 1st neighbor of each atom
double *N; // sum of cutoff fns ( f_C ) with SR neighs
double *M; // sum_j f_C_ij*F(N_j - f_C_ij)
@ -80,6 +83,7 @@ class PairLCBOP : public Pair {
f_y_10,
f_y_11;
} F_conj_field[3][3][2];
double F_conj_data[4][4][2][3]; // temporary data from file
double gX[6]; // x coordinates for described points[# of points];
double gC[5+1][6-1]; // coefficients for each period between described points [degree of polynomial+1][# of points-1]
@ -98,7 +102,6 @@ class PairLCBOP : public Pair {
void g_decompose_x( double, size_t*, double* );
double F_conj( double, double, double, double*, double*, double* );
void add_pages(int howmany = 1);
void read_file( char * );
void spline_init();

109
src/USER-OMP/fix_shear_history_omp.cpp
View File

@ -31,8 +31,6 @@
using namespace LAMMPS_NS;
using namespace FixConst;
#define MAXTOUCH 15
/* ----------------------------------------------------------------------
copy shear partner info from neighbor lists to atom arrays
so can be exchanged with atoms
@ -45,10 +43,10 @@ void FixShearHistoryOMP::pre_exchange()
const int nghost = atom->nghost;
const int nall = nlocal + nghost;
const int nthreads = comm->nthreads;
int flag = 0;
maxtouch = 0;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(flag)
#pragma omp parallel default(none)
#endif
{
@ -64,22 +62,23 @@ void FixShearHistoryOMP::pre_exchange()
const int lmax = lfrom +ldelta;
const int lto = (lmax > nlocal) ? nlocal : lmax;
const int gdelta = 1 + nghost/nthreads;
const int gfrom = nlocal + tid*gdelta;
const int gmax = gfrom + gdelta;
const int gto = (gmax > nall) ? nall : gmax;
int i,j,ii,jj,m,inum,jnum;
int i,j,ii,jj,m,n,inum,jnum;
int *ilist,*jlist,*numneigh,**firstneigh;
int *touch,**firsttouch;
double *shear,*allshear,**firstshear;
// zero npartners for all current atoms
// zero npartners for all current atoms and
// clear page data structures for this thread
for (i = lfrom; i < lto; i++) npartner[i] = 0;
// copy shear info from neighbor list atoms to atom arrays
MyPage <int> &ipg = ipage[tid];
MyPage <double[3]> &dpg = dpage[tid];
ipg.reset();
dpg.reset();
// 1st loop over neighbor list
// calculate nparter for each owned atom
int *tag = atom->tag;
@ -91,6 +90,42 @@ void FixShearHistoryOMP::pre_exchange()
firsttouch = list->listgranhistory->firstneigh;
firstshear = list->listgranhistory->firstdouble;
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
jlist = firstneigh[i];
jnum = numneigh[i];
touch = firsttouch[i];
for (jj = 0; jj < jnum; jj++) {
if (touch[jj]) {
if ((i >= lfrom) && (i < lto))
npartner[i]++;
j = jlist[jj];
j &= NEIGHMASK;
if ((j >= lfrom) && (j < lto))
npartner[j]++;
}
}
}
// get page chunks to store atom IDs and shear history for my atoms
for (ii = lfrom; ii < lto; ii++) {
i = ilist[ii];
n = npartner[i];
partner[i] = ipg.get(n);
shearpartner[i] = dpg.get(n);
if (partner[i] == NULL || shearpartner[i] == NULL)
error->one(FLERR,"Shear history overflow, boost neigh_modify one");
}
// 2nd loop over neighbor list
// store atom IDs and shear history for my atoms
// re-zero npartner to use as counter for all my atoms
for (i = lfrom; i < lto; i++) npartner[i] = 0;
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
jlist = firstneigh[i];
@ -100,53 +135,39 @@ void FixShearHistoryOMP::pre_exchange()
for (jj = 0; jj < jnum; jj++) {
if (touch[jj]) {
shear = &allshear[3*jj];
j = jlist[jj];
j &= NEIGHMASK;
shear = &allshear[3*jj];
if ((i >= lfrom) && (i < lto)) {
if (npartner[i] < MAXTOUCH) {
m = npartner[i];
partner[i][m] = tag[j];
shearpartner[i][m][0] = shear[0];
shearpartner[i][m][1] = shear[1];
shearpartner[i][m][2] = shear[2];
}
m = npartner[i];
partner[i][m] = tag[j];
shearpartner[i][m][0] = shear[0];
shearpartner[i][m][1] = shear[1];
shearpartner[i][m][2] = shear[2];
npartner[i]++;
}
if ((j >= lfrom) && (j < lto)) {
if (npartner[j] < MAXTOUCH) {
m = npartner[j];
partner[j][m] = tag[i];
shearpartner[j][m][0] = -shear[0];
shearpartner[j][m][1] = -shear[1];
shearpartner[j][m][2] = -shear[2];
}
npartner[j]++;
}
if ((j >= gfrom) && (j < gto)) {
m = npartner[j];
partner[j][m] = tag[i];
shearpartner[j][m][0] = -shear[0];
shearpartner[j][m][1] = -shear[1];
shearpartner[j][m][2] = -shear[2];
npartner[j]++;
}
}
}
}
// test for too many touching neighbors
int myflag = 0;
// set maxtouch = max # of partners of any owned atom
m = 0;
for (i = lfrom; i < lto; i++)
if (npartner[i] >= MAXTOUCH) myflag = 1;
m = MAX(m,npartner[i]);
if (myflag)
#if defined(_OPENMP)
#pragma omp atomic
#pragma omp critical
#endif
++flag;
maxtouch = MAX(m,maxtouch);
}
int flag_all;
MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
if (flag_all)
error->all(FLERR,"Too many touching neighbors - boost MAXTOUCH");
}

47
src/USER-OMP/neigh_derive_omp.cpp
View File

@ -16,6 +16,7 @@
#include "neigh_list.h"
#include "atom.h"
#include "comm.h"
#include "my_page.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -48,27 +49,16 @@ void Neighbor::half_from_full_no_newton_omp(NeighList *list)
int *numneigh_full = list->listfull->numneigh;
int **firstneigh_full = list->listfull->firstneigh;
// each thread works on its own page
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
// loop over atoms in full list
for (ii = ifrom; ii < ito; ii++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
// only one thread at a time may check whether we
// need new neighbor list pages and then add to them.
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
// loop over parent full list
@ -85,8 +75,8 @@ void Neighbor::half_from_full_no_newton_omp(NeighList *list)
ilist[ii] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -124,27 +114,16 @@ void Neighbor::half_from_full_newton_omp(NeighList *list)
int *numneigh_full = list->listfull->numneigh;
int **firstneigh_full = list->listfull->firstneigh;
// each thread works on its own page
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
// loop over parent full list
for (ii = ifrom; ii < ito; ii++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
// only one thread at a time may check whether we
// need new neighbor list pages and then add to them.
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
i = ilist_full[ii];
xtmp = x[i][0];
@ -174,8 +153,8 @@ void Neighbor::half_from_full_newton_omp(NeighList *list)
ilist[ii] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;

101
src/USER-OMP/neigh_full_omp.cpp
View File

@ -18,6 +18,7 @@
#include "comm.h"
#include "domain.h"
#include "group.h"
#include "my_page.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -57,24 +58,16 @@ void Neighbor::full_nsq_omp(NeighList *list)
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
// loop over owned atoms, storing neighbors
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -108,8 +101,8 @@ void Neighbor::full_nsq_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -152,24 +145,16 @@ void Neighbor::full_nsq_ghost_omp(NeighList *list)
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
// loop over owned & ghost atoms, storing neighbors
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -218,8 +203,8 @@ void Neighbor::full_nsq_ghost_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -266,24 +251,16 @@ void Neighbor::full_bin_omp(NeighList *list)
int nstencil = list->nstencil;
int *stencil = list->stencil;
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
// loop over owned atoms, storing neighbors
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -322,8 +299,8 @@ void Neighbor::full_bin_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -374,24 +351,16 @@ void Neighbor::full_bin_ghost_omp(NeighList *list)
int *stencil = list->stencil;
int **stencilxyz = list->stencilxyz;
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
// loop over owned & ghost atoms, storing neighbors
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -457,8 +426,8 @@ void Neighbor::full_bin_ghost_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -510,22 +479,14 @@ void Neighbor::full_multi_omp(NeighList *list)
int **stencil_multi = list->stencil_multi;
double **distsq_multi = list->distsq_multi;
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -569,8 +530,8 @@ void Neighbor::full_multi_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;

166
src/USER-OMP/neigh_gran_omp.cpp
View File

@ -40,10 +40,6 @@ void Neighbor::granular_nsq_no_newton_omp(NeighList *list)
NEIGH_OMP_INIT;
if (fix_history)
if (nthreads > listgranhistory->maxpage)
listgranhistory->add_pages(nthreads - listgranhistory->maxpage);
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list,listgranhistory)
#endif
@ -59,6 +55,8 @@ void Neighbor::granular_nsq_no_newton_omp(NeighList *list)
double (**shearpartner)[3];
int **firsttouch;
double **firstshear;
MyPage<int> *ipage_touch;
MyPage<double> *dpage_shear;
double **x = atom->x;
double *radius = atom->radius;
@ -72,41 +70,32 @@ void Neighbor::granular_nsq_no_newton_omp(NeighList *list)
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
if (fix_history) {
npartner = fix_history->npartner;
partner = fix_history->partner;
shearpartner = fix_history->shearpartner;
firsttouch = listgranhistory->firstneigh;
firstshear = listgranhistory->firstdouble;
ipage_touch = listgranhistory->ipage+tid;
dpage_shear = listgranhistory->dpage+tid;
ipage_touch->reset();
dpage_shear->reset();
}
int npage = tid;
int npnt = 0;
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
{
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) {
list->add_pages(nthreads);
if (fix_history)
listgranhistory->add_pages(nthreads);
}
}
n = nn = 0;
neighptr = &(list->pages[npage][npnt]);
if (fix_history) {
touchptr = &(listgranhistory->pages[npage][npnt]);
shearptr = &(listgranhistory->dpages[npage][3*npnt]);
}
n = 0;
neighptr = ipage.vget();
if (fix_history) {
nn = 0;
touchptr = ipage_touch->vget();
shearptr = dpage_shear->vget();
}
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
@ -158,13 +147,16 @@ void Neighbor::granular_nsq_no_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (fix_history) {
firsttouch[i] = touchptr;
firstshear[i] = shearptr;
ipage_touch->vgot(n);
dpage_shear->vgot(nn);
}
npnt += n;
if (n > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
list->inum = nlocal;
@ -207,22 +199,14 @@ void Neighbor::granular_nsq_newton_omp(NeighList *list)
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itag = tag[i];
xtmp = x[i][0];
@ -265,8 +249,8 @@ void Neighbor::granular_nsq_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -295,10 +279,6 @@ void Neighbor::granular_bin_no_newton_omp(NeighList *list)
NEIGH_OMP_INIT;
if (fix_history)
if (nthreads > listgranhistory->maxpage)
listgranhistory->add_pages(nthreads - listgranhistory->maxpage);
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list,listgranhistory)
#endif
@ -309,6 +289,8 @@ void Neighbor::granular_bin_no_newton_omp(NeighList *list)
double radi,radsum,cutsq;
int *neighptr,*touchptr;
double *shearptr;
MyPage<int> *ipage_touch;
MyPage<double> *dpage_shear;
int *npartner,**partner;
double (**shearpartner)[3];
@ -330,39 +312,30 @@ void Neighbor::granular_bin_no_newton_omp(NeighList *list)
int nstencil = list->nstencil;
int *stencil = list->stencil;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
if (fix_history) {
npartner = fix_history->npartner;
partner = fix_history->partner;
shearpartner = fix_history->shearpartner;
firsttouch = listgranhistory->firstneigh;
firstshear = listgranhistory->firstdouble;
ipage_touch = listgranhistory->ipage+tid;
dpage_shear = listgranhistory->dpage+tid;
ipage_touch->reset();
dpage_shear->reset();
}
int npage = tid;
int npnt = 0;
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
{
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) {
list->add_pages(nthreads);
if (fix_history)
listgranhistory->add_pages(nthreads);
}
}
n = nn = 0;
neighptr = &(list->pages[npage][npnt]);
if (fix_history) {
touchptr = &(listgranhistory->pages[npage][npnt]);
shearptr = &(listgranhistory->dpages[npage][3*npnt]);
}
n = 0;
neighptr = ipage.vget();
if (fix_history) {
nn = 0;
touchptr = ipage_touch->vget();
shearptr = dpage_shear->vget();
}
xtmp = x[i][0];
@ -422,13 +395,16 @@ void Neighbor::granular_bin_no_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (fix_history) {
firsttouch[i] = touchptr;
firstshear[i] = shearptr;
ipage_touch->vgot(n);
dpage_shear->vgot(nn);
}
npnt += n;
if (n > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
list->inum = nlocal;
@ -475,22 +451,14 @@ void Neighbor::granular_bin_newton_omp(NeighList *list)
int nstencil = list->nstencil;
int *stencil = list->stencil;
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
n = 0;
neighptr = &(list->pages[npage][npnt]);
neighptr = ipage.vget();
xtmp = x[i][0];
ytmp = x[i][1];
@ -543,8 +511,8 @@ void Neighbor::granular_bin_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -592,22 +560,14 @@ void Neighbor::granular_bin_newton_tri_omp(NeighList *list)
int nstencil = list->nstencil;
int *stencil = list->stencil;
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
n = 0;
neighptr = &(list->pages[npage][npnt]);
neighptr = ipage.vget();
xtmp = x[i][0];
ytmp = x[i][1];
@ -648,8 +608,8 @@ void Neighbor::granular_bin_newton_tri_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;

85
src/USER-OMP/neigh_half_bin_omp.cpp
View File

@ -17,6 +17,7 @@
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "my_page.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -64,23 +65,14 @@ void Neighbor::half_bin_no_newton_omp(NeighList *list)
int nstencil = list->nstencil;
int *stencil = list->stencil;
// each thread works on its own page
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -121,8 +113,8 @@ void Neighbor::half_bin_no_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -177,23 +169,14 @@ void Neighbor::half_bin_no_newton_ghost_omp(NeighList *list)
int *stencil = list->stencil;
int **stencilxyz = list->stencilxyz;
// each thread works on its own page
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -263,8 +246,8 @@ void Neighbor::half_bin_no_newton_ghost_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -314,23 +297,14 @@ void Neighbor::half_bin_newton_omp(NeighList *list)
int nstencil = list->nstencil;
int *stencil = list->stencil;
// each thread works on its own page
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -399,8 +373,8 @@ void Neighbor::half_bin_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -449,23 +423,14 @@ void Neighbor::half_bin_newton_tri_omp(NeighList *list)
int nstencil = list->nstencil;
int *stencil = list->stencil;
// each thread works on its own page
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -513,8 +478,8 @@ void Neighbor::half_bin_newton_tri_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;

64
src/USER-OMP/neigh_half_multi_omp.cpp
View File

@ -17,6 +17,7 @@
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "my_page.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -67,23 +68,14 @@ void Neighbor::half_multi_no_newton_omp(NeighList *list)
int **stencil_multi = list->stencil_multi;
double **distsq_multi = list->distsq_multi;
// each thread works on its own page
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -129,8 +121,8 @@ void Neighbor::half_multi_no_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -182,23 +174,14 @@ void Neighbor::half_multi_newton_omp(NeighList *list)
int **stencil_multi = list->stencil_multi;
double **distsq_multi = list->distsq_multi;
// each thread works on its own page
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -272,8 +255,8 @@ void Neighbor::half_multi_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -325,23 +308,14 @@ void Neighbor::half_multi_newton_tri_omp(NeighList *list)
int **stencil_multi = list->stencil_multi;
double **distsq_multi = list->distsq_multi;
// each thread works on its own page
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -396,8 +370,8 @@ void Neighbor::half_multi_newton_tri_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;

63
src/USER-OMP/neigh_half_nsq_omp.cpp
View File

@ -18,6 +18,7 @@
#include "comm.h"
#include "domain.h"
#include "group.h"
#include "my_page.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -58,25 +59,16 @@ void Neighbor::half_nsq_no_newton_omp(NeighList *list)
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
// each thread works on its own page
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
// loop over owned atoms, storing neighbors
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -110,8 +102,8 @@ void Neighbor::half_nsq_no_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -156,25 +148,16 @@ void Neighbor::half_nsq_no_newton_ghost_omp(NeighList *list)
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
// each thread works on its own page
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
// loop over owned & ghost atoms, storing neighbors
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itype = type[i];
xtmp = x[i][0];
@ -228,8 +211,8 @@ void Neighbor::half_nsq_no_newton_ghost_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;
@ -275,22 +258,14 @@ void Neighbor::half_nsq_newton_omp(NeighList *list)
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
ipage.reset();
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
neighptr = ipage.vget();
itag = tag[i];
itype = type[i];
@ -341,8 +316,8 @@ void Neighbor::half_nsq_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
NEIGH_OMP_CLOSE;

351
src/USER-OMP/neigh_respa_omp.cpp
View File

@ -18,6 +18,7 @@
#include "comm.h"
#include "domain.h"
#include "group.h"
#include "my_page.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -37,16 +38,8 @@ void Neighbor::respa_nsq_no_newton_omp(NeighList *list)
NEIGH_OMP_INIT;
NeighList *listinner = list->listinner;
if (nthreads > listinner->maxpage)
listinner->add_pages(nthreads - listinner->maxpage);
NeighList *listmiddle;
NeighList *listmiddle = list->listmiddle;
const int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
if (nthreads > listmiddle->maxpage)
listmiddle->add_pages(nthreads - listmiddle->maxpage);
}
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list,listinner,listmiddle)
@ -85,48 +78,30 @@ void Neighbor::respa_nsq_no_newton_omp(NeighList *list)
firstneigh_middle = listmiddle->firstneigh;
}
int npage = tid;
int npnt = 0;
int npage_inner = tid;
int npnt_inner = 0;
int npage_middle = tid;
int npnt_middle = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
MyPage<int> &ipage_inner = listinner->ipage[tid];
ipage.reset();
ipage_inner.reset();
MyPage<int> *ipage_middle;
if (respamiddle) {
ipage_middle = listmiddle->ipage + tid;
ipage_middle->reset();
}
int which = 0;
int minchange = 0;
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
{
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
if (pgsize - npnt_inner < oneatom) {
npnt_inner = 0;
npage_inner += nthreads;
if (npage_inner >= listinner->maxpage) listinner->add_pages(nthreads);
}
neighptr_inner = &(listinner->pages[npage_inner][npnt_inner]);
n_inner = 0;
n = n_inner = 0;
neighptr = ipage.vget();
neighptr_inner = ipage_inner.vget();
if (respamiddle) {
if (pgsize - npnt_middle < oneatom) {
npnt_middle = 0;
npage_middle += nthreads;
if (npage_middle >= listmiddle->maxpage) listmiddle->add_pages(nthreads);
}
neighptr_middle = &(listmiddle->pages[npage_middle][npnt_middle]);
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
}
itype = type[i];
xtmp = x[i][0];
@ -172,23 +147,23 @@ void Neighbor::respa_nsq_no_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
ilist_inner[i] = i;
firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner;
npnt_inner += n_inner;
if (n_inner > oneatom)
ipage.vgot(n_inner);
if (ipage_inner.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) {
ilist_middle[i] = i;
firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle;
npnt_middle += n_middle;
if (n_middle > oneatom)
ipage_middle->vgot(n_middle);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
}
@ -214,16 +189,8 @@ void Neighbor::respa_nsq_newton_omp(NeighList *list)
NEIGH_OMP_INIT;
NeighList *listinner = list->listinner;
if (nthreads > listinner->maxpage)
listinner->add_pages(nthreads - listinner->maxpage);
NeighList *listmiddle;
NeighList *listmiddle = list->listmiddle;
const int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
if (nthreads > listmiddle->maxpage)
listmiddle->add_pages(nthreads - listmiddle->maxpage);
}
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list,listinner,listmiddle)
@ -262,48 +229,30 @@ void Neighbor::respa_nsq_newton_omp(NeighList *list)
firstneigh_middle = listmiddle->firstneigh;
}
int npage = tid;
int npnt = 0;
int npage_inner = tid;
int npnt_inner = 0;
int npage_middle = tid;
int npnt_middle = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
MyPage<int> &ipage_inner = listinner->ipage[tid];
ipage.reset();
ipage_inner.reset();
MyPage<int> *ipage_middle;
if (respamiddle) {
ipage_middle = listmiddle->ipage + tid;
ipage_middle->reset();
}
int which = 0;
int minchange = 0;
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
{
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
if (pgsize - npnt_inner < oneatom) {
npnt_inner = 0;
npage_inner += nthreads;
if (npage_inner >= listinner->maxpage) listinner->add_pages(nthreads);
}
neighptr_inner = &(listinner->pages[npage_inner][npnt_inner]);
n_inner = 0;
n = n_inner = 0;
neighptr = ipage.vget();
neighptr_inner = ipage_inner.vget();
if (respamiddle) {
if (pgsize - npnt_middle < oneatom) {
npnt_middle = 0;
npage_middle += nthreads;
if (npage_middle >= listmiddle->maxpage) listmiddle->add_pages(nthreads);
}
neighptr_middle = &(listmiddle->pages[npage_middle][npnt_middle]);
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
}
itag = tag[i];
itype = type[i];
@ -367,23 +316,23 @@ void Neighbor::respa_nsq_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
ilist_inner[i] = i;
firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner;
npnt_inner += n_inner;
if (n_inner > oneatom)
ipage.vgot(n_inner);
if (ipage_inner.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) {
ilist_middle[i] = i;
firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle;
npnt_middle += n_middle;
if (n_middle > oneatom)
ipage_middle->vgot(n_middle);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
}
@ -412,16 +361,8 @@ void Neighbor::respa_bin_no_newton_omp(NeighList *list)
NEIGH_OMP_INIT;
NeighList *listinner = list->listinner;
if (nthreads > listinner->maxpage)
listinner->add_pages(nthreads - listinner->maxpage);
NeighList *listmiddle;
NeighList *listmiddle = list->listmiddle;
const int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
if (nthreads > listmiddle->maxpage)
listmiddle->add_pages(nthreads - listmiddle->maxpage);
}
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list,listinner,listmiddle)
@ -461,48 +402,30 @@ void Neighbor::respa_bin_no_newton_omp(NeighList *list)
firstneigh_middle = listmiddle->firstneigh;
}
int npage = tid;
int npnt = 0;
int npage_inner = tid;
int npnt_inner = 0;
int npage_middle = tid;
int npnt_middle = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
MyPage<int> &ipage_inner = listinner->ipage[tid];
ipage.reset();
ipage_inner.reset();
MyPage<int> *ipage_middle;
if (respamiddle) {
ipage_middle = listmiddle->ipage + tid;
ipage_middle->reset();
}
int which = 0;
int minchange = 0;
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
{
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
if (pgsize - npnt_inner < oneatom) {
npnt_inner = 0;
npage_inner += nthreads;
if (npage_inner >= listinner->maxpage) listinner->add_pages(nthreads);
}
neighptr_inner = &(listinner->pages[npage_inner][npnt_inner]);
n_inner = 0;
n = n_inner = 0;
neighptr = ipage.vget();
neighptr_inner = ipage_inner.vget();
if (respamiddle) {
if (pgsize - npnt_middle < oneatom) {
npnt_middle = 0;
npage_middle += nthreads;
if (npage_middle >= listmiddle->maxpage) listmiddle->add_pages(nthreads);
}
neighptr_middle = &(listmiddle->pages[npage_middle][npnt_middle]);
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
}
itype = type[i];
xtmp = x[i][0];
@ -557,23 +480,23 @@ void Neighbor::respa_bin_no_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
ilist_inner[i] = i;
firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner;
npnt_inner += n_inner;
if (n_inner > oneatom)
ipage.vgot(n_inner);
if (ipage_inner.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) {
ilist_middle[i] = i;
firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle;
npnt_middle += n_middle;
if (n_middle > oneatom)
ipage_middle->vgot(n_middle);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
}
@ -601,16 +524,8 @@ void Neighbor::respa_bin_newton_omp(NeighList *list)
NEIGH_OMP_INIT;
NeighList *listinner = list->listinner;
if (nthreads > listinner->maxpage)
listinner->add_pages(nthreads - listinner->maxpage);
NeighList *listmiddle;
NeighList *listmiddle = list->listmiddle;
const int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
if (nthreads > listmiddle->maxpage)
listmiddle->add_pages(nthreads - listmiddle->maxpage);
}
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list,listinner,listmiddle)
@ -650,48 +565,30 @@ void Neighbor::respa_bin_newton_omp(NeighList *list)
firstneigh_middle = listmiddle->firstneigh;
}
int npage = tid;
int npnt = 0;
int npage_inner = tid;
int npnt_inner = 0;
int npage_middle = tid;
int npnt_middle = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
MyPage<int> &ipage_inner = listinner->ipage[tid];
ipage.reset();
ipage_inner.reset();
MyPage<int> *ipage_middle;
if (respamiddle) {
ipage_middle = listmiddle->ipage + tid;
ipage_middle->reset();
}
int which = 0;
int minchange = 0;
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
{
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
if (pgsize - npnt_inner < oneatom) {
npnt_inner = 0;
npage_inner += nthreads;
if (npage_inner >= listinner->maxpage) listinner->add_pages(nthreads);
}
neighptr_inner = &(listinner->pages[npage_inner][npnt_inner]);
n_inner = 0;
n = n_inner = 0;
neighptr = ipage.vget();
neighptr_inner = ipage_inner.vget();
if (respamiddle) {
if (pgsize - npnt_middle < oneatom) {
npnt_middle = 0;
npage_middle += nthreads;
if (npage_middle >= listmiddle->maxpage) listmiddle->add_pages(nthreads);
}
neighptr_middle = &(listmiddle->pages[npage_middle][npnt_middle]);
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
}
itype = type[i];
xtmp = x[i][0];
@ -787,23 +684,23 @@ void Neighbor::respa_bin_newton_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
ilist_inner[i] = i;
firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner;
npnt_inner += n_inner;
if (n_inner > oneatom)
ipage.vgot(n_inner);
if (ipage_inner.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) {
ilist_middle[i] = i;
firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle;
npnt_middle += n_middle;
if (n_middle > oneatom)
ipage_middle->vgot(n_middle);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
}
@ -831,16 +728,8 @@ void Neighbor::respa_bin_newton_tri_omp(NeighList *list)
NEIGH_OMP_INIT;
NeighList *listinner = list->listinner;
if (nthreads > listinner->maxpage)
listinner->add_pages(nthreads - listinner->maxpage);
NeighList *listmiddle;
NeighList *listmiddle = list->listmiddle;
const int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
if (nthreads > listmiddle->maxpage)
listmiddle->add_pages(nthreads - listmiddle->maxpage);
}
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(list,listinner,listmiddle)
@ -880,48 +769,30 @@ void Neighbor::respa_bin_newton_tri_omp(NeighList *list)
firstneigh_middle = listmiddle->firstneigh;
}
int npage = tid;
int npnt = 0;
int npage_inner = tid;
int npnt_inner = 0;
int npage_middle = tid;
int npnt_middle = 0;
// each thread has its own page allocator
MyPage<int> &ipage = list->ipage[tid];
MyPage<int> &ipage_inner = listinner->ipage[tid];
ipage.reset();
ipage_inner.reset();
MyPage<int> *ipage_middle;
if (respamiddle) {
ipage_middle = listmiddle->ipage + tid;
ipage_middle->reset();
}
int which = 0;
int minchange = 0;
for (i = ifrom; i < ito; i++) {
#if defined(_OPENMP)
#pragma omp critical
#endif
{
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= list->maxpage) list->add_pages(nthreads);
}
neighptr = &(list->pages[npage][npnt]);
n = 0;
if (pgsize - npnt_inner < oneatom) {
npnt_inner = 0;
npage_inner += nthreads;
if (npage_inner >= listinner->maxpage) listinner->add_pages(nthreads);
}
neighptr_inner = &(listinner->pages[npage_inner][npnt_inner]);
n_inner = 0;
n = n_inner = 0;
neighptr = ipage.vget();
neighptr_inner = ipage_inner.vget();
if (respamiddle) {
if (pgsize - npnt_middle < oneatom) {
npnt_middle = 0;
npage_middle += nthreads;
if (npage_middle >= listmiddle->maxpage) listmiddle->add_pages(nthreads);
}
neighptr_middle = &(listmiddle->pages[npage_middle][npnt_middle]);
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
}
itype = type[i];
xtmp = x[i][0];
@ -984,23 +855,23 @@ void Neighbor::respa_bin_newton_tri_omp(NeighList *list)
ilist[i] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage.vgot(n);
if (ipage.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
ilist_inner[i] = i;
firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner;
npnt_inner += n_inner;
if (n_inner > oneatom)
ipage.vgot(n_inner);
if (ipage_inner.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) {
ilist_middle[i] = i;
firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle;
npnt_middle += n_middle;
if (n_middle > oneatom)
ipage_middle->vgot(n_middle);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
}

4
src/USER-OMP/neighbor_omp.h
View File

@ -25,9 +25,7 @@ namespace LAMMPS_NS {
// make sure we have at least one page for each thread
#define NEIGH_OMP_INIT \
const int nthreads = comm->nthreads; \
if (nthreads > list->maxpage) \
list->add_pages(nthreads - list->maxpage)
const int nthreads = comm->nthreads;
// get thread id and then assign each thread a fixed chunk of atoms
#define NEIGH_OMP_SETUP(num) \

26
src/USER-OMP/pair_airebo_omp.cpp
View File

@ -19,6 +19,7 @@
#include "error.h"
#include "force.h"
#include "memory.h"
#include "my_page.h"
#include "math_special.h"
#include "neighbor.h"
#include "neigh_list.h"
@ -2671,9 +2672,6 @@ void PairAIREBOOMP::REBO_neigh_thr()
memory->create(nH,maxlocal,"AIREBO:nH");
}
if (nthreads > maxpage)
add_pages(nthreads - maxpage);
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
@ -2704,22 +2702,15 @@ void PairAIREBOOMP::REBO_neigh_thr()
// store all REBO neighs of owned and ghost atoms
// scan full neighbor list of I
int npage = tid;
int npnt = 0;
// each thread has its own page allocator
MyPage<int> &ipg = ipage[tid];
ipg.reset();
for (ii = iifrom; ii < iito; ii++) {
i = ilist[ii];
#if defined(_OPENMP)
#pragma omp critical
#endif
if (pgsize - npnt < oneatom) {
npnt = 0;
npage += nthreads;
if (npage >= maxpage) add_pages(nthreads);
}
neighptr = &(pages[npage][npnt]);
n = 0;
neighptr = ipg.vget();
xtmp = x[i][0];
ytmp = x[i][1];
@ -2749,10 +2740,9 @@ void PairAIREBOOMP::REBO_neigh_thr()
REBO_firstneigh[i] = neighptr;
REBO_numneigh[i] = n;
npnt += n;
if (npnt >= pgsize)
error->one(FLERR,"REBO list overflow, boost neigh_modify one or page");
ipg.vgot(n);
if (ipg.status())
error->one(FLERR,"REBO list overflow, boost neigh_modify one");
}
}
}

70
src/USER-OMP/pair_comb_omp.cpp
View File

@ -19,6 +19,7 @@
#include "group.h"
#include "force.h"
#include "memory.h"
#include "my_page.h"
#include "neighbor.h"
#include "neigh_list.h"
@ -553,15 +554,13 @@ void PairCombOMP::Short_neigh_thr()
nmax = atom->nmax;
memory->sfree(sht_first);
sht_first = (int **) memory->smalloc(nmax*sizeof(int *),
"pair:sht_first");
"pair:sht_first");
memory->grow(sht_num,nmax,"pair:sht_num");
memory->grow(NCo,nmax,"pair:NCo");
memory->grow(bbij,nmax,nmax,"pair:bbij");
memory->grow(bbij,nmax,MAXNEIGH,"pair:bbij");
}
const int nthreads = comm->nthreads;
if (nthreads > maxpage)
add_pages(nthreads - maxpage);
#if defined(_OPENMP)
#pragma omp parallel default(none)
@ -588,51 +587,44 @@ void PairCombOMP::Short_neigh_thr()
const int iidelta = 1 + inum/nthreads;
const int iifrom = tid*iidelta;
int iito = iifrom + iidelta;
if (iito > inum) iito = inum;
const int iito = ((iifrom + iidelta) > inum) ? inum : (iifrom+iidelta);
int npage = tid;
npntj = 0;
// each thread has its own page allocator
MyPage<int> &ipg = ipage[tid];
ipg.reset();
if (iifrom < inum) {
for (ii = iifrom; ii < iito; ii++) {
i = ilist[ii];
// create Comb neighbor list
#if defined(_OPENMP)
#pragma omp critical
#endif
if(pgsize - npntj < oneatom) {
npntj = 0;
npage += nthreads;
if (npage >= maxpage) add_pages(nthreads);
}
for (ii = iifrom; ii < iito; ii++) {
i = ilist[ii];
neighptrj = &pages[npage][npntj];
nj = 0;
nj = 0;
neighptrj = ipg.vget();
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
jlist = firstneigh[i];
jnum = numneigh[i];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
delrj[0] = xtmp - x[j][0];
delrj[1] = ytmp - x[j][1];
delrj[2] = ztmp - x[j][2];
rsq = vec3_dot(delrj,delrj);
delrj[0] = xtmp - x[j][0];
delrj[1] = ytmp - x[j][1];
delrj[2] = ztmp - x[j][2];
rsq = vec3_dot(delrj,delrj);
if (rsq > cutmin) continue;
neighptrj[nj++] = j;
}
sht_first[i] = neighptrj;
sht_num[i] = nj;
npntj += nj;
if (rsq > cutmin) continue;
neighptrj[nj++] = j;
}
sht_first[i] = neighptrj;
sht_num[i] = nj;
ipg.vgot(nj);
if (ipg.status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
}
}

26
src/fix_shear_history.cpp
View File

@ -16,6 +16,7 @@
#include "stdio.h"
#include "fix_shear_history.h"
#include "atom.h"
#include "comm.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "force.h"
@ -71,8 +72,8 @@ FixShearHistory::~FixShearHistory()
memory->destroy(npartner);
memory->sfree(partner);
memory->sfree(shearpartner);
delete ipage;
delete dpage;
delete [] ipage;
delete [] dpage;
}
/* ---------------------------------------------------------------------- */
@ -105,10 +106,18 @@ void FixShearHistory::init()
if (oneatom != neighbor->oneatom) create = 1;
if (create) {
delete [] ipage;
delete [] dpage;
pgsize = neighbor->pgsize;
oneatom = neighbor->oneatom;
ipage = new MyPage<int>(oneatom,pgsize);
dpage = new MyPage<double[3]>(oneatom,pgsize);
int nmypage = comm->nthreads;
ipage = new MyPage<int>[nmypage];
dpage = new MyPage<double[3]>[nmypage];
for (int i = 0; i < nmypage; i++) {
ipage[i].init(oneatom,pgsize);
dpage[i].init(oneatom,pgsize);
}
}
}
@ -260,8 +269,13 @@ double FixShearHistory::memory_usage()
double bytes = nmax * sizeof(int);
bytes = nmax * sizeof(int *);
bytes = nmax * sizeof(double *);
bytes += ipage->ndatum * sizeof(int);
bytes += dpage->ndatum * sizeof(double[3]);
int nmypage = comm->nthreads;
for (int i = 0; i < nmypage; i++) {
bytes += ipage[i].size();
bytes += dpage[i].size();
}
return bytes;
}

94
src/my_page.h
View File

@ -1,4 +1,4 @@
/* ----------------------------------------------------------------------
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
@ -24,22 +24,25 @@ usage:
inputs:
template T = one datum, e.g. int, double, struct, int[3]
for int[3], access datum as ivec[i][2]
maxchunk = max # of datums in one chunk, default = 1
pagesize = # of datums in one page, default = 1024
should be insure big enough to store multiple chunks
pagedelta = # of pages to allocate at a time, default = 1
methods:
T *get() = return ptr to one datum
T *get(N) = return ptr to N datums, N < maxchunk required
T *vget() = return ptr to maxchunk datums, use as needed, then call vgot()
all gets return NULL if error encountered
vgot(N) = used N datums of previous vget(), N < maxchunk required
void init(maxchunk, pagesize, pagedelta)
define allocation params and allocate first page(s)
call right after constructor
can call again to reset allocation params and free previous pages
maxchunk = max # of datums in one chunk, default = 1
pagesize = # of datums in one page, default = 1024
should be big enough to store multiple chunks
pagedelta = # of pages to allocate at a time, default = 1
return 1 if bad params
void reset() = clear pages w/out freeing
int size() = return total size of allocated pages in bytes
public variables:
ndatum = total # of stored datums
nchunk = total # of stored chunks
errorflag = flag for various error conditions
int status() = return error status
0 = ok, 1 = chunksize > maxchunk, 2 = allocation error
------------------------------------------------------------------------- */
#ifndef LAMMPS_MY_PAGE_H
@ -50,24 +53,33 @@ namespace LAMMPS_NS {
template<class T>
class MyPage {
public:
int ndatum; // total # of stored datums
int nchunk; // total # of stored chunks
int errorflag; // flag > 1 if error has occurred
// 1 = invalid inputs
// 2 = memory allocation error
// 3 = chunk size exceeded maxchunk
MyPage(int user_maxchunk = 1, int user_pagesize = 1024,
int user_pagedelta = 1) {
public:
MyPage() {
ndatum = nchunk = 0;
pages = NULL;
npage = 0;
errorflag = 0;
}
// (re)initialize allocation params
// also allocate first page(s)
int init(int user_maxchunk = 1, int user_pagesize = 1024,
int user_pagedelta = 1) {
maxchunk = user_maxchunk;
pagesize = user_pagesize;
pagedelta = user_pagedelta;
errorflag = 0;
if (maxchunk <= 0 || pagesize <= 0 || pagedelta <= 0) errorflag = 1;
if (maxchunk > pagesize) errorflag = 1;
if (errorflag) return;
if (maxchunk <= 0 || pagesize <= 0 || pagedelta <= 0) return 1;
if (maxchunk > pagesize) return 1;
// free any previously allocated pages
for (int i = 0; i < npage; i++) free(pages[i]);
free(pages);
// initial page allocation
@ -75,12 +87,13 @@ class MyPage {
pages = NULL;
npage = 0;
allocate();
if (errorflag) return;
if (errorflag) return 2;
ipage = index = 0;
page = pages[ipage];
return 0;
}
// free all pages of allocated memory
// free all allocated pages
~MyPage() {
for (int i = 0; i < npage; i++) free(pages[i]);
@ -110,7 +123,7 @@ class MyPage {
T *get(int n) {
if (n > maxchunk) {
errorflag = 3;
errorflag = 1;
return NULL;
}
ndatum += n;
@ -151,14 +164,13 @@ class MyPage {
// error if N > maxchunk
void vgot(int n) {
if (n > maxchunk) errorflag = 3;
if (n > maxchunk) errorflag = 1;
ndatum += n;
nchunk++;
index += n;
}
// reset index to beginning of first page
// effectively clears all pages, without freeing any memory
// clear all pages, without freeing any memory
void reset() {
ndatum = nchunk = 0;
@ -166,23 +178,33 @@ class MyPage {
page = pages[ipage];
}
// return total size of all allocated pages
// return total size of allocated pages
int size() {
int size() const {
return npage*pagesize*sizeof(T);
}
private:
int maxchunk; // max # of datums in one requested chunk
int pagesize; // # of datums in one page, default = 1024
int pagedelta; // # of pages to allocate at once, default = 1
// return error status
int status() const {
return errorflag;
}
private:
T **pages; // list of allocated pages
T *page; // ptr to current page
int npage; // # of allocated pages
int ipage; // index of current page
int index; // current index on current page
int maxchunk; // max # of datums in one requested chunk
int pagesize; // # of datums in one page, default = 1024
int pagedelta; // # of pages to allocate at once, default = 1
int errorflag; // flag > 0 if error has occurred
// 1 = chunk size exceeded maxchunk
// 2 = memory allocation error
void allocate() {
npage += pagedelta;
pages = (T **) realloc(pages,npage*sizeof(T *));
@ -190,9 +212,17 @@ class MyPage {
errorflag = 2;
return;
}
void *ptr;
for (int i = npage-pagedelta; i < npage; i++) {
#if defined(LAMMPS_MEMALIGN)
if (posix_memalign(&ptr, LAMMPS_MEMALIGN, pagesize*sizeof(T)))
errorflag = 2;
pages[i] = (T *) ptr;
#else
pages[i] = (T *) malloc(pagesize*sizeof(T));
if (!pages[i]) errorflag = 2;
#endif
}
}
};

163
src/neigh_derive.cpp
View File

@ -14,6 +14,7 @@
#include "neighbor.h"
#include "neigh_list.h"
#include "atom.h"
#include "my_page.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -33,28 +34,21 @@ void Neighbor::half_from_full_no_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
int *ilist_full = list->listfull->ilist;
int *numneigh_full = list->listfull->numneigh;
int **firstneigh_full = list->listfull->firstneigh;
int inum_full = list->listfull->inum;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
// loop over atoms in full list
for (ii = 0; ii < inum_full; ii++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
// loop over parent full list
@ -71,8 +65,8 @@ void Neighbor::half_from_full_no_newton(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -98,28 +92,21 @@ void Neighbor::half_from_full_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
int *ilist_full = list->listfull->ilist;
int *numneigh_full = list->listfull->numneigh;
int **firstneigh_full = list->listfull->firstneigh;
int inum_full = list->listfull->inum;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
// loop over parent full list
for (ii = 0; ii < inum_full; ii++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
i = ilist_full[ii];
xtmp = x[i][0];
@ -149,8 +136,8 @@ void Neighbor::half_from_full_newton(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -175,7 +162,8 @@ void Neighbor::skip_from(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
int *ilist_skip = list->listskip->ilist;
int *numneigh_skip = list->listskip->numneigh;
int **firstneigh_skip = list->listskip->firstneigh;
@ -186,8 +174,7 @@ void Neighbor::skip_from(NeighList *list)
int **ijskip = list->ijskip;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
// loop over atoms in other list
// skip I atom entirely if iskip is set for type[I]
@ -198,14 +185,8 @@ void Neighbor::skip_from(NeighList *list)
itype = type[i];
if (iskip[itype]) continue;
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
// loop over parent non-skip list
@ -222,8 +203,8 @@ void Neighbor::skip_from(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -255,7 +236,8 @@ void Neighbor::skip_from_granular(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
int *ilist_skip = list->listskip->ilist;
int *numneigh_skip = list->listskip->numneigh;
int **firstneigh_skip = list->listskip->firstneigh;
@ -269,12 +251,13 @@ void Neighbor::skip_from_granular(NeighList *list)
NeighList *listgranhistory = list->listgranhistory;
int **firsttouch = listgranhistory->firstneigh;
double **firstshear = listgranhistory->firstdouble;
int **pages_touch = listgranhistory->pages;
double **pages_shear = listgranhistory->dpages;
MyPage<int> *ipage_touch = listgranhistory->ipage;
MyPage<double> *dpage_shear = listgranhistory->dpage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
ipage_touch->reset();
dpage_shear->reset();
// loop over atoms in other list
// skip I atom entirely if iskip is set for type[I]
@ -285,21 +268,10 @@ void Neighbor::skip_from_granular(NeighList *list)
itype = type[i];
if (iskip[itype]) continue;
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) {
pages = list->add_pages();
pages_touch = listgranhistory->add_pages();
pages_shear = listgranhistory->dpages;
}
}
n = 0;
neighptr = &pages[npage][npnt];
nn = 0;
touchptr = &pages_touch[npage][npnt];
shearptr = &pages_shear[npage][3*npnt];
n = nn = 0;
neighptr = ipage->vget();
touchptr = ipage_touch->vget();
shearptr = dpage_shear->vget();
// loop over parent non-skip granular list and its history info
@ -322,11 +294,14 @@ void Neighbor::skip_from_granular(NeighList *list)
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");
firsttouch[i] = touchptr;
firstshear[i] = shearptr;
npnt += n;
if (n > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
ipage_touch->vgot(n);
dpage_shear->vgot(nn);
}
list->inum = inum;
@ -348,7 +323,8 @@ void Neighbor::skip_from_respa(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
int *ilist_skip = list->listskip->ilist;
int *numneigh_skip = list->listskip->numneigh;
int **firstneigh_skip = list->listskip->firstneigh;
@ -360,30 +336,29 @@ void Neighbor::skip_from_respa(NeighList *list)
NeighList *listinner = list->listinner;
int *numneigh_inner = listinner->numneigh;
int **firstneigh_inner = listinner->firstneigh;
int **pages_inner = listinner->pages;
MyPage<int> *ipage_inner = listinner->ipage;
int *numneigh_inner_skip = list->listskip->listinner->numneigh;
int **firstneigh_inner_skip = list->listskip->listinner->firstneigh;
NeighList *listmiddle;
int *numneigh_middle,**firstneigh_middle,**pages_middle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle;
MyPage<int> *ipage_middle;
int *numneigh_middle_skip,**firstneigh_middle_skip;
int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
numneigh_middle = listmiddle->numneigh;
firstneigh_middle = listmiddle->firstneigh;
pages_middle = listmiddle->pages;
ipage_middle = listmiddle->ipage;
numneigh_middle_skip = list->listskip->listmiddle->numneigh;
firstneigh_middle_skip = list->listskip->listmiddle->firstneigh;
}
int inum = 0;
int npage = 0;
int npnt = 0;
int npage_inner = 0;
int npnt_inner = 0;
int npage_middle = 0;
int npnt_middle = 0;
ipage->reset();
ipage_inner->reset();
if (respamiddle) ipage_middle->reset();
// loop over atoms in other list
// skip I atom entirely if iskip is set for type[I]
@ -394,32 +369,12 @@ void Neighbor::skip_from_respa(NeighList *list)
itype = type[i];
if (iskip[itype]) continue;
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
if (pgsize - npnt_inner < oneatom) {
npnt_inner = 0;
npage_inner++;
if (npage_inner == listinner->maxpage)
pages_inner = listinner->add_pages();
}
neighptr_inner = &pages_inner[npage_inner][npnt_inner];
n_inner = 0;
n = n_inner = 0;
neighptr = ipage->vget();
neighptr_inner = ipage_inner->vget();
if (respamiddle) {
if (pgsize - npnt_middle < oneatom) {
npnt_middle = 0;
npage_middle++;
if (npage_middle == listmiddle->maxpage)
pages_middle = listmiddle->add_pages();
}
neighptr_middle = &pages_middle[npage_middle][npnt_middle];
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
// loop over parent outer rRESPA list
@ -460,24 +415,24 @@ void Neighbor::skip_from_respa(NeighList *list)
}
}
ilist[inum++] = i;
ilist[inum] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner;
npnt_inner += n_inner;
if (n_inner > oneatom)
ipage_inner->vgot(n);
if (ipage_inner->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) {
firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle;
npnt_middle += n_middle;
if (n_middle > oneatom)
ipage_middle->vgot(n);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
}
@ -499,6 +454,6 @@ void Neighbor::copy_from(NeighList *list)
list->numneigh = listcopy->numneigh;
list->firstneigh = listcopy->firstneigh;
list->firstdouble = listcopy->firstdouble;
list->pages = listcopy->pages;
list->dpages = listcopy->dpages;
list->ipage = listcopy->ipage;
list->dpage = listcopy->dpage;
}

91
src/neigh_full.cpp
View File

@ -15,6 +15,7 @@
#include "neigh_list.h"
#include "atom.h"
#include "domain.h"
#include "my_page.h"
#include "group.h"
#include "error.h"
@ -50,24 +51,16 @@ void Neighbor::full_nsq(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
// loop over owned atoms, storing neighbors
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -101,8 +94,8 @@ void Neighbor::full_nsq(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -137,24 +130,16 @@ void Neighbor::full_nsq_ghost(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
// loop over owned & ghost atoms, storing neighbors
for (i = 0; i < nall; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -203,8 +188,8 @@ void Neighbor::full_nsq_ghost(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -242,26 +227,18 @@ void Neighbor::full_bin(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
// loop over owned atoms, storing neighbors
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -300,8 +277,8 @@ void Neighbor::full_bin(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -341,27 +318,19 @@ void Neighbor::full_bin_ghost(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
int **stencilxyz = list->stencilxyz;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
// loop over owned & ghost atoms, storing neighbors
for (i = 0; i < nall; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -427,8 +396,8 @@ void Neighbor::full_bin_ghost(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -470,25 +439,17 @@ void Neighbor::full_multi(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int *nstencil_multi = list->nstencil_multi;
int **stencil_multi = list->stencil_multi;
double **distsq_multi = list->distsq_multi;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -532,8 +493,8 @@ void Neighbor::full_multi(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}

144
src/neigh_gran.cpp
View File

@ -41,8 +41,8 @@ void Neighbor::granular_nsq_no_newton(NeighList *list)
double (**shearpartner)[3];
int **firsttouch;
double **firstshear;
int **pages_touch;
double **pages_shear;
MyPage<int> *ipage_touch;
MyPage<double> *dpage_shear;
double **x = atom->x;
double *radius = atom->radius;
@ -60,7 +60,7 @@ void Neighbor::granular_nsq_no_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
FixShearHistory *fix_history = list->fix_history;
if (fix_history) {
@ -70,34 +70,24 @@ void Neighbor::granular_nsq_no_newton(NeighList *list)
listgranhistory = list->listgranhistory;
firsttouch = listgranhistory->firstneigh;
firstshear = listgranhistory->firstdouble;
pages_touch = listgranhistory->pages;
pages_shear = listgranhistory->dpages;
ipage_touch = listgranhistory->ipage;
dpage_shear = listgranhistory->dpage;
}
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
if (fix_history) {
ipage_touch->reset();
dpage_shear->reset();
}
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) {
pages = list->add_pages();
if (fix_history) {
pages_touch = listgranhistory->add_pages();
pages_shear = listgranhistory->dpages;
}
}
}
n = 0;
neighptr = &pages[npage][npnt];
neighptr = ipage->vget();
if (fix_history) {
nn = 0;
touchptr = &pages_touch[npage][npnt];
shearptr = &pages_shear[npage][3*npnt];
touchptr = ipage_touch->vget();
shearptr = dpage_shear->vget();
}
xtmp = x[i][0];
@ -151,13 +141,16 @@ void Neighbor::granular_nsq_no_newton(NeighList *list)
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");
if (fix_history) {
firsttouch[i] = touchptr;
firstshear[i] = shearptr;
ipage_touch->vgot(n);
dpage_shear->vgot(nn);
}
npnt += n;
if (n > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
list->inum = inum;
@ -195,22 +188,14 @@ void Neighbor::granular_nsq_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
n = 0;
neighptr = &pages[npage][npnt];
neighptr = ipage->vget();
itag = tag[i];
xtmp = x[i][0];
@ -253,8 +238,8 @@ void Neighbor::granular_nsq_newton(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -283,8 +268,8 @@ void Neighbor::granular_bin_no_newton(NeighList *list)
double (**shearpartner)[3];
int **firsttouch;
double **firstshear;
int **pages_touch;
double **pages_shear;
MyPage<int> *ipage_touch;
MyPage<double> *dpage_shear;
// bin local & ghost atoms
@ -304,9 +289,9 @@ void Neighbor::granular_bin_no_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
MyPage<int> *ipage = list->ipage;
FixShearHistory *fix_history = list->fix_history;
if (fix_history) {
@ -316,34 +301,24 @@ void Neighbor::granular_bin_no_newton(NeighList *list)
listgranhistory = list->listgranhistory;
firsttouch = listgranhistory->firstneigh;
firstshear = listgranhistory->firstdouble;
pages_touch = listgranhistory->pages;
pages_shear = listgranhistory->dpages;
ipage_touch = listgranhistory->ipage;
dpage_shear = listgranhistory->dpage;
}
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
if (fix_history) {
ipage_touch->reset();
dpage_shear->reset();
}
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) {
pages = list->add_pages();
if (fix_history) {
pages_touch = listgranhistory->add_pages();
pages_shear = listgranhistory->dpages;
}
}
}
n = 0;
neighptr = &pages[npage][npnt];
neighptr = ipage->vget();
if (fix_history) {
nn = 0;
touchptr = &pages_touch[npage][npnt];
shearptr = &pages_shear[npage][3*npnt];
touchptr = ipage_touch->vget();
shearptr = dpage_shear->vget();
}
xtmp = x[i][0];
@ -403,13 +378,16 @@ void Neighbor::granular_bin_no_newton(NeighList *list)
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");
if (fix_history) {
firsttouch[i] = touchptr;
firstshear[i] = shearptr;
ipage_touch->vgot(n);
dpage_shear->vgot(nn);
}
npnt += n;
if (n > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
list->inum = inum;
@ -447,24 +425,16 @@ void Neighbor::granular_bin_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
n = 0;
neighptr = &pages[npage][npnt];
neighptr = ipage->vget();
xtmp = x[i][0];
ytmp = x[i][1];
@ -517,8 +487,8 @@ void Neighbor::granular_bin_newton(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -557,24 +527,16 @@ void Neighbor::granular_bin_newton_tri(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
n = 0;
neighptr = &pages[npage][npnt];
neighptr = ipage->vget();
xtmp = x[i][0];
ytmp = x[i][1];
@ -615,8 +577,8 @@ void Neighbor::granular_bin_newton_tri(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}

73
src/neigh_half_bin.cpp
View File

@ -15,6 +15,7 @@
#include "neigh_list.h"
#include "atom.h"
#include "domain.h"
#include "my_page.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -53,24 +54,16 @@ void Neighbor::half_bin_no_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -111,8 +104,8 @@ void Neighbor::half_bin_no_newton(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -156,25 +149,17 @@ void Neighbor::half_bin_no_newton_ghost(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
int **stencilxyz = list->stencilxyz;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nall; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -244,8 +229,8 @@ void Neighbor::half_bin_no_newton_ghost(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -286,24 +271,16 @@ void Neighbor::half_bin_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -372,8 +349,8 @@ void Neighbor::half_bin_newton(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -413,24 +390,16 @@ void Neighbor::half_bin_newton_tri(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -478,8 +447,8 @@ void Neighbor::half_bin_newton_tri(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}

55
src/neigh_half_multi.cpp
View File

@ -15,6 +15,7 @@
#include "neigh_list.h"
#include "atom.h"
#include "domain.h"
#include "my_page.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -55,25 +56,17 @@ void Neighbor::half_multi_no_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int *nstencil_multi = list->nstencil_multi;
int **stencil_multi = list->stencil_multi;
double **distsq_multi = list->distsq_multi;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -119,8 +112,8 @@ void Neighbor::half_multi_no_newton(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -162,25 +155,17 @@ void Neighbor::half_multi_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int *nstencil_multi = list->nstencil_multi;
int **stencil_multi = list->stencil_multi;
double **distsq_multi = list->distsq_multi;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -254,8 +239,8 @@ void Neighbor::half_multi_newton(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -297,25 +282,17 @@ void Neighbor::half_multi_newton_tri(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int *nstencil_multi = list->nstencil_multi;
int **stencil_multi = list->stencil_multi;
double **distsq_multi = list->distsq_multi;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -370,8 +347,8 @@ void Neighbor::half_multi_newton_tri(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}

54
src/neigh_half_nsq.cpp
View File

@ -51,24 +51,16 @@ void Neighbor::half_nsq_no_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
// loop over owned atoms, storing neighbors
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -102,8 +94,8 @@ void Neighbor::half_nsq_no_newton(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -143,24 +135,16 @@ void Neighbor::half_nsq_no_newton_ghost(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
// loop over owned & ghost atoms, storing neighbors
for (i = 0; i < nall; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itype = type[i];
xtmp = x[i][0];
@ -214,8 +198,8 @@ void Neighbor::half_nsq_no_newton_ghost(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -256,22 +240,14 @@ void Neighbor::half_nsq_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
int inum = 0;
int npage = 0;
int npnt = 0;
ipage->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
neighptr = ipage->vget();
itag = tag[i];
itype = type[i];
@ -322,8 +298,8 @@ void Neighbor::half_nsq_newton(NeighList *list)
ilist[inum++] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}

79
src/neigh_list.cpp
View File

@ -17,6 +17,7 @@
#include "update.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "my_page.h"
#include "memory.h"
#include "error.h"
@ -28,11 +29,10 @@ enum{NSQ,BIN,MULTI}; // also in neighbor.cpp
/* ---------------------------------------------------------------------- */
NeighList::NeighList(LAMMPS *lmp, int size, int onesize) : Pointers(lmp)
NeighList::NeighList(LAMMPS *lmp) :
Pointers(lmp)
{
maxatoms = 0;
pgsize = size;
oneatom = onesize;
inum = gnum = 0;
ilist = NULL;
@ -40,11 +40,6 @@ NeighList::NeighList(LAMMPS *lmp, int size, int onesize) : Pointers(lmp)
firstneigh = NULL;
firstdouble = NULL;
maxpage = 0;
pages = NULL;
dpages = NULL;
dnum = 0;
iskip = NULL;
ijskip = NULL;
@ -66,6 +61,9 @@ NeighList::NeighList(LAMMPS *lmp, int size, int onesize) : Pointers(lmp)
nstencil_multi = NULL;
stencil_multi = NULL;
distsq_multi = NULL;
ipage = NULL;
dpage = NULL;
}
/* ---------------------------------------------------------------------- */
@ -78,12 +76,8 @@ NeighList::~NeighList()
memory->sfree(firstneigh);
memory->sfree(firstdouble);
for (int i = 0; i < maxpage; i++) memory->destroy(pages[i]);
memory->sfree(pages);
if (dnum) {
for (int i = 0; i < maxpage; i++) memory->destroy(dpages[i]);
memory->sfree(dpages);
}
delete [] ipage;
if (dnum) delete [] dpage;
}
delete [] iskip;
@ -103,6 +97,28 @@ NeighList::~NeighList()
}
}
/* ---------------------------------------------------------------------- */
void NeighList::setup_pages(int pgsize_caller, int oneatom_caller,
int dnum_caller)
{
pgsize = pgsize_caller;
oneatom = oneatom_caller;
dnum = dnum_caller;
int nmypage = comm->nthreads;
ipage = new MyPage<int>[nmypage];
for (int i = 0; i < nmypage; i++)
ipage[i].init(oneatom,pgsize,PGDELTA);
if (dnum) {
dpage = new MyPage<double>[nmypage];
for (int i = 0; i < nmypage; i++)
dpage[i].init(dnum*oneatom,dnum*pgsize,PGDELTA);
}
else dpage = NULL;
}
/* ----------------------------------------------------------------------
grow atom arrays to allow for nmax atoms
triggered by more atoms on a processor
@ -177,30 +193,6 @@ void NeighList::stencil_allocate(int smax, int style)
}
}
/* ----------------------------------------------------------------------
add PGDELTA pages to neighbor list
------------------------------------------------------------------------- */
int **NeighList::add_pages(int howmany)
{
int toppage = maxpage;
maxpage += howmany*PGDELTA;
pages = (int **)
memory->srealloc(pages,maxpage*sizeof(int *),"neighlist:pages");
for (int i = toppage; i < maxpage; i++)
memory->create(pages[i],pgsize,"neighlist:pages[i]");
if (dnum) {
dpages = (double **)
memory->srealloc(dpages,maxpage*sizeof(double *),"neighlist:dpages");
for (int i = toppage; i < maxpage; i++)
memory->create(dpages[i],dnum*pgsize,"neighlist:dpages[i]");
}
return pages;
}
/* ----------------------------------------------------------------------
copy skip info from request rq into list's iskip,ijskip
------------------------------------------------------------------------- */
@ -272,11 +264,16 @@ bigint NeighList::memory_usage()
bytes += memory->usage(ilist,maxatoms);
bytes += memory->usage(numneigh,maxatoms);
bytes += maxatoms * sizeof(int *);
bytes += memory->usage(pages,maxpage,pgsize);
int nmypage = comm->nthreads;
for (int i = 0; i < nmypage; i++)
bytes += ipage[i].size();
if (dnum) {
bytes += maxatoms * sizeof(double *);
bytes += memory->usage(dpages,maxpage,dnum*pgsize);
for (int i = 0; i < nmypage; i++) {
bytes += maxatoms * sizeof(double *);
bytes += dpage[i].size();
}
}
if (maxstencil) bytes += memory->usage(stencil,maxstencil);

13
src/neigh_list.h
View File

@ -41,12 +41,9 @@ class NeighList : protected Pointers {
int pgsize; // size of each page
int oneatom; // max size for one atom
int maxpage; // # of pages currently allocated
int **pages; // neighbor list pages for ints
double **dpages; // neighbor list pages for doubles
int dnum; // # of doubles for each pair (0 if none)
MyPage<int> *page;
int dnum; // # of doubles per neighbor, 0 if none
MyPage<int> *ipage; // pages of neighbor indices
MyPage<double> *dpage; // pages of neighbor doubles, if dnum > 0
// atom types to skip when building list
// iskip,ijskip are just ptrs to corresponding request
@ -80,11 +77,11 @@ class NeighList : protected Pointers {
class CudaNeighList *cuda_list; // CUDA neighbor list
NeighList(class LAMMPS *, int, int);
NeighList(class LAMMPS *);
~NeighList();
void setup_pages(int, int, int); // setup page data structures
void grow(int); // grow maxlocal
void stencil_allocate(int, int); // allocate stencil arrays
int **add_pages(int howmany=1); // add pages to neigh list
void copy_skip_info(int *, int **); // copy skip info from a neigh request
void print_attributes(); // debug routine
int get_maxlocal() {return maxatoms;}

301
src/neigh_respa.cpp
View File

@ -16,6 +16,7 @@
#include "atom.h"
#include "domain.h"
#include "group.h"
#include "my_page.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -54,64 +55,40 @@ void Neighbor::respa_nsq_no_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
NeighList *listinner = list->listinner;
int *ilist_inner = listinner->ilist;
int *numneigh_inner = listinner->numneigh;
int **firstneigh_inner = listinner->firstneigh;
int **pages_inner = listinner->pages;
MyPage<int> *ipage_inner = listinner->ipage;
NeighList *listmiddle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle,**pages_middle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle;
MyPage<int> *ipage_middle;
int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
ilist_middle = listmiddle->ilist;
numneigh_middle = listmiddle->numneigh;
firstneigh_middle = listmiddle->firstneigh;
pages_middle = listmiddle->pages;
ipage_middle = listmiddle->ipage;
}
int inum = 0;
int npage = 0;
int npnt = 0;
int npage_inner = 0;
int npnt_inner = 0;
int npage_middle = 0;
int npnt_middle = 0;
int which = 0;
int minchange = 0;
ipage->reset();
ipage_inner->reset();
if (respamiddle) ipage_middle->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
if (pgsize - npnt_inner < oneatom) {
npnt_inner = 0;
npage_inner++;
if (npage_inner == listinner->maxpage)
pages_inner = listinner->add_pages();
}
neighptr_inner = &pages_inner[npage_inner][npnt_inner];
n_inner = 0;
n = n_inner = 0;
neighptr = ipage->vget();
neighptr_inner = ipage_inner->vget();
if (respamiddle) {
if (pgsize - npnt_middle < oneatom) {
npnt_middle = 0;
npage_middle++;
if (npage_middle == listmiddle->maxpage)
pages_middle = listmiddle->add_pages();
}
neighptr_middle = &pages_middle[npage_middle][npnt_middle];
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
itype = type[i];
@ -158,23 +135,23 @@ void Neighbor::respa_nsq_no_newton(NeighList *list)
ilist[inum] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
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;
npnt_inner += n_inner;
if (n_inner > oneatom)
ipage_inner->vgot(n_inner);
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;
npnt_middle += n_middle;
if (n_middle > oneatom)
ipage_middle->vgot(n_middle);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -221,64 +198,40 @@ void Neighbor::respa_nsq_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
MyPage<int> *ipage = list->ipage;
NeighList *listinner = list->listinner;
int *ilist_inner = listinner->ilist;
int *numneigh_inner = listinner->numneigh;
int **firstneigh_inner = listinner->firstneigh;
int **pages_inner = listinner->pages;
MyPage<int> *ipage_inner = listinner->ipage;
NeighList *listmiddle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle,**pages_middle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle;
MyPage<int> *ipage_middle;
int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
ilist_middle = listmiddle->ilist;
numneigh_middle = listmiddle->numneigh;
firstneigh_middle = listmiddle->firstneigh;
pages_middle = listmiddle->pages;
ipage_middle = listmiddle->ipage;
}
int inum = 0;
int npage = 0;
int npnt = 0;
int npage_inner = 0;
int npnt_inner = 0;
int npage_middle = 0;
int npnt_middle = 0;
int which = 0;
int minchange = 0;
ipage->reset();
ipage_inner->reset();
if (respamiddle) ipage_middle->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
if (pgsize - npnt_inner < oneatom) {
npnt_inner = 0;
npage_inner++;
if (npage_inner == listinner->maxpage)
pages_inner = listinner->add_pages();
}
neighptr_inner = &pages_inner[npage_inner][npnt_inner];
n_inner = 0;
n = n_inner = 0;
neighptr = ipage->vget();
neighptr_inner = ipage_inner->vget();
if (respamiddle) {
if (pgsize - npnt_middle < oneatom) {
npnt_middle = 0;
npage_middle++;
if (npage_middle == listmiddle->maxpage)
pages_middle = listmiddle->add_pages();
}
neighptr_middle = &pages_middle[npage_middle][npnt_middle];
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
itag = tag[i];
@ -343,23 +296,23 @@ void Neighbor::respa_nsq_newton(NeighList *list)
ilist[inum] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
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;
npnt_inner += n_inner;
if (n_inner > oneatom)
ipage_inner->vgot(n_inner);
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;
npnt_middle += n_middle;
if (n_middle > oneatom)
ipage_middle->vgot(n_middle);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -406,66 +359,42 @@ void Neighbor::respa_bin_no_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
MyPage<int> *ipage = list->ipage;
NeighList *listinner = list->listinner;
int *ilist_inner = listinner->ilist;
int *numneigh_inner = listinner->numneigh;
int **firstneigh_inner = listinner->firstneigh;
int **pages_inner = listinner->pages;
MyPage<int> *ipage_inner = listinner->ipage;
NeighList *listmiddle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle,**pages_middle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle;
MyPage<int> *ipage_middle;
int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
ilist_middle = listmiddle->ilist;
numneigh_middle = listmiddle->numneigh;
firstneigh_middle = listmiddle->firstneigh;
pages_middle = listmiddle->pages;
ipage_middle = listmiddle->ipage;
}
int inum = 0;
int npage = 0;
int npnt = 0;
int npage_inner = 0;
int npnt_inner = 0;
int npage_middle = 0;
int npnt_middle = 0;
int which = 0;
int minchange = 0;
ipage->reset();
ipage_inner->reset();
if (respamiddle) ipage_middle->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
if (pgsize - npnt_inner < oneatom) {
npnt_inner = 0;
npage_inner++;
if (npage_inner == listinner->maxpage)
pages_inner = listinner->add_pages();
}
neighptr_inner = &pages_inner[npage_inner][npnt_inner];
n_inner = 0;
n = n_inner = 0;
neighptr = ipage->vget();
neighptr_inner = ipage_inner->vget();
if (respamiddle) {
if (pgsize - npnt_middle < oneatom) {
npnt_middle = 0;
npage_middle++;
if (npage_middle == listmiddle->maxpage)
pages_middle = listmiddle->add_pages();
}
neighptr_middle = &pages_middle[npage_middle][npnt_middle];
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
itype = type[i];
@ -521,23 +450,23 @@ void Neighbor::respa_bin_no_newton(NeighList *list)
ilist[inum] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
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;
npnt_inner += n_inner;
if (n_inner > oneatom)
ipage_inner->vgot(n_inner);
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;
npnt_middle += n_middle;
if (n_middle > oneatom)
ipage_middle->vgot(n_middle);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -583,66 +512,42 @@ void Neighbor::respa_bin_newton(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
MyPage<int> *ipage = list->ipage;
NeighList *listinner = list->listinner;
int *ilist_inner = listinner->ilist;
int *numneigh_inner = listinner->numneigh;
int **firstneigh_inner = listinner->firstneigh;
int **pages_inner = listinner->pages;
MyPage<int> *ipage_inner = listinner->ipage;
NeighList *listmiddle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle,**pages_middle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle;
MyPage<int> *ipage_middle;
int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
ilist_middle = listmiddle->ilist;
numneigh_middle = listmiddle->numneigh;
firstneigh_middle = listmiddle->firstneigh;
pages_middle = listmiddle->pages;
ipage_middle = listmiddle->ipage;
}
int inum = 0;
int npage = 0;
int npnt = 0;
int npage_inner = 0;
int npnt_inner = 0;
int npage_middle = 0;
int npnt_middle = 0;
int which = 0;
int minchange = 0;
ipage->reset();
ipage_inner->reset();
if (respamiddle) ipage_middle->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
if (pgsize - npnt_inner < oneatom) {
npnt_inner = 0;
npage_inner++;
if (npage_inner == listinner->maxpage)
pages_inner = listinner->add_pages();
}
neighptr_inner = &pages_inner[npage_inner][npnt_inner];
n_inner = 0;
n = n_inner = 0;
neighptr = ipage->vget();
neighptr_inner = ipage_inner->vget();
if (respamiddle) {
if (pgsize - npnt_middle < oneatom) {
npnt_middle = 0;
npage_middle++;
if (npage_middle == listmiddle->maxpage)
pages_middle = listmiddle->add_pages();
}
neighptr_middle = &pages_middle[npage_middle][npnt_middle];
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
itype = type[i];
@ -739,23 +644,23 @@ void Neighbor::respa_bin_newton(NeighList *list)
ilist[inum] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
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;
npnt_inner += n_inner;
if (n_inner > oneatom)
ipage_inner->vgot(n_inner);
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;
npnt_middle += n_middle;
if (n_middle > oneatom)
ipage_middle->vgot(n_middle);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}
@ -801,66 +706,42 @@ void Neighbor::respa_bin_newton_tri(NeighList *list)
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int **pages = list->pages;
int nstencil = list->nstencil;
int *stencil = list->stencil;
MyPage<int> *ipage = list->ipage;
NeighList *listinner = list->listinner;
int *ilist_inner = listinner->ilist;
int *numneigh_inner = listinner->numneigh;
int **firstneigh_inner = listinner->firstneigh;
int **pages_inner = listinner->pages;
MyPage<int> *ipage_inner = listinner->ipage;
NeighList *listmiddle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle,**pages_middle;
int *ilist_middle,*numneigh_middle,**firstneigh_middle;
MyPage<int> *ipage_middle;
int respamiddle = list->respamiddle;
if (respamiddle) {
listmiddle = list->listmiddle;
ilist_middle = listmiddle->ilist;
numneigh_middle = listmiddle->numneigh;
firstneigh_middle = listmiddle->firstneigh;
pages_middle = listmiddle->pages;
ipage_middle = listmiddle->ipage;
}
int inum = 0;
int npage = 0;
int npnt = 0;
int npage_inner = 0;
int npnt_inner = 0;
int npage_middle = 0;
int npnt_middle = 0;
int which = 0;
int minchange = 0;
ipage->reset();
ipage_inner->reset();
if (respamiddle) ipage_middle->reset();
for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) {
npnt = 0;
npage++;
if (npage == list->maxpage) pages = list->add_pages();
}
neighptr = &pages[npage][npnt];
n = 0;
if (pgsize - npnt_inner < oneatom) {
npnt_inner = 0;
npage_inner++;
if (npage_inner == listinner->maxpage)
pages_inner = listinner->add_pages();
}
neighptr_inner = &pages_inner[npage_inner][npnt_inner];
n_inner = 0;
n = n_inner = 0;
neighptr = ipage->vget();
neighptr_inner = ipage_inner->vget();
if (respamiddle) {
if (pgsize - npnt_middle < oneatom) {
npnt_middle = 0;
npage_middle++;
if (npage_middle == listmiddle->maxpage)
pages_middle = listmiddle->add_pages();
}
neighptr_middle = &pages_middle[npage_middle][npnt_middle];
n_middle = 0;
neighptr_middle = ipage_middle->vget();
}
itype = type[i];
@ -924,23 +805,23 @@ void Neighbor::respa_bin_newton_tri(NeighList *list)
ilist[inum] = i;
firstneigh[i] = neighptr;
numneigh[i] = n;
npnt += n;
if (n > oneatom)
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;
npnt_inner += n_inner;
if (n_inner > oneatom)
ipage_inner->vgot(n_inner);
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;
npnt_middle += n_middle;
if (n_middle > oneatom)
ipage_middle->vgot(n_middle);
if (ipage_middle->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
}

11
src/neighbor.cpp
View File

@ -456,9 +456,9 @@ void Neighbor::init()
// pass list ptr back to requestor (except for Command class)
for (i = 0; i < nlist; i++) {
lists[i] = new NeighList(lmp,pgsize,oneatom);
lists[i] = new NeighList(lmp);
lists[i]->setup_pages(pgsize,oneatom,requests[i]->dnum);
lists[i]->index = i;
lists[i]->dnum = requests[i]->dnum;
if (requests[i]->pair) {
Pair *pair = (Pair *) requests[i]->requestor;
@ -620,14 +620,11 @@ void Neighbor::init()
for (i = 0; i < nlist; i++) lists[i]->print_attributes();
#endif
// allocate atom arrays and 1st pages of lists that store them
// allocate atom arrays for neighbor lists that store them
maxatom = atom->nmax;
for (i = 0; i < nlist; i++)
if (lists[i]->growflag) {
lists[i]->grow(maxatom);
lists[i]->add_pages();
}
if (lists[i]->growflag) lists[i]->grow(maxatom);
// setup 3 vectors of pairwise neighbor lists
// blist = lists whose pair_build() is invoked every reneighbor