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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8357 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-06-20 16:40:25 +00:00
parent 69f5fbf421
commit 7975177abd
6 changed files with 238 additions and 38 deletions
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122
src/neighbor.cpp
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@ -826,24 +826,48 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
} else if (rq->half) {
if (style == NSQ) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_nsq_no_newton;
else if (newton_pair == 1) pb = &Neighbor::half_nsq_newton;
if (newton_pair == 0) {
if (rq->ghost == 0) pb = &Neighbor::half_nsq_no_newton;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed "
"with ghost neighbors");
else pb = &Neighbor::half_nsq_no_newton_ghost;
} else if (newton_pair == 1) pb = &Neighbor::half_nsq_newton;
} else if (rq->newton == 1) {
pb = &Neighbor::half_nsq_newton;
} else if (rq->newton == 2) pb = &Neighbor::half_nsq_no_newton;
} else if (rq->newton == 2) {
if (rq->ghost == 0) pb = &Neighbor::half_nsq_no_newton;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed "
"with ghost neighbors");
else pb = &Neighbor::half_nsq_no_newton_ghost;
}
} else if (style == BIN) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_bin_no_newton;
else if (triclinic == 0) pb = &Neighbor::half_bin_newton;
else if (triclinic == 1) pb = &Neighbor::half_bin_newton_tri;
if (newton_pair == 0) {
if (rq->ghost == 0) pb = &Neighbor::half_bin_no_newton;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed "
"with ghost neighbors");
else pb = &Neighbor::half_bin_no_newton_ghost;
} else if (triclinic == 0) {
pb = &Neighbor::half_bin_newton;
} else if (triclinic == 1)
pb = &Neighbor::half_bin_newton_tri;
} else if (rq->newton == 1) {
if (triclinic == 0) pb = &Neighbor::half_bin_newton;
else if (triclinic == 1) pb = &Neighbor::half_bin_newton_tri;
} else if (rq->newton == 2) {
if (rq->ghost) pb = &Neighbor::half_bin_no_newton_ghost;
else pb = &Neighbor::half_bin_no_newton;
if (rq->ghost == 0) pb = &Neighbor::half_bin_no_newton;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed "
"with ghost neighbors");
else pb = &Neighbor::half_bin_no_newton_ghost;
}
} else if (style == MULTI) {
if (rq->ghost == 1)
error->all(FLERR,
"Neighbor multi not yet enabled for ghost neighbors");
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_multi_no_newton;
else if (triclinic == 0) pb = &Neighbor::half_multi_newton;
@ -860,17 +884,18 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
else if (includegroup)
error->all(FLERR,
"Neighbor include group not allowed with ghost neighbors");
else if (rq->ghost == 1) pb = &Neighbor::full_nsq_ghost;
else pb = &Neighbor::full_nsq_ghost;
} else if (style == BIN) {
if (rq->ghost == 0) pb = &Neighbor::full_bin;
else if (includegroup)
error->all(FLERR,
"Neighbor include group not allowed with ghost neighbors");
else if (rq->ghost == 1) pb = &Neighbor::full_bin_ghost;
else pb = &Neighbor::full_bin_ghost;
} else if (style == MULTI) {
if (rq->ghost == 0) pb = &Neighbor::full_multi;
else error->all(FLERR,
"Neighbor multi not yet enabled for ghost neighbors");
if (rq->ghost == 1)
error->all(FLERR,
"Neighbor multi not yet enabled for ghost neighbors");
pb = &Neighbor::full_multi;
}
} else if (rq->gran) {
@ -895,6 +920,9 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
} else if (style == MULTI)
error->all(FLERR,"Neighbor multi not yet enabled for rRESPA");
}
// OMP versions of build methods
} else {
if (rq->copy) pb = &Neighbor::copy_from;
@ -912,23 +940,52 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
} else if (rq->half) {
if (style == NSQ) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_nsq_no_newton_omp;
else if (newton_pair == 1) pb = &Neighbor::half_nsq_newton_omp;
if (newton_pair == 0) {
if (rq->ghost == 0) pb = &Neighbor::half_nsq_no_newton_omp;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed "
"with ghost neighbors");
// NOTE: missing OMP version of this one
else pb = &Neighbor::half_nsq_no_newton_ghost;
} else if (newton_pair == 1) pb = &Neighbor::half_nsq_newton_omp;
} else if (rq->newton == 1) {
pb = &Neighbor::half_nsq_newton_omp;
} else if (rq->newton == 2) {
pb = &Neighbor::half_nsq_no_newton_omp;
if (rq->ghost == 0) pb = &Neighbor::half_nsq_no_newton_omp;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed "
"with ghost neighbors");
// NOTE: missing OMP version of this one
else pb = &Neighbor::half_nsq_no_newton_ghost;
}
} else if (style == BIN) {
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_bin_no_newton_omp;
else if (triclinic == 0) pb = &Neighbor::half_bin_newton_omp;
else if (triclinic == 1) pb = &Neighbor::half_bin_newton_tri_omp;
if (newton_pair == 0) {
if (rq->ghost == 0) pb = &Neighbor::half_bin_no_newton_omp;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed "
"with ghost neighbors");
// NOTE: missing OMP version of this one
else pb = &Neighbor::half_bin_no_newton_ghost;
} else if (triclinic == 0) {
pb = &Neighbor::half_bin_newton_omp;
} else if (triclinic == 1)
pb = &Neighbor::half_bin_newton_tri_omp;
} else if (rq->newton == 1) {
if (triclinic == 0) pb = &Neighbor::half_bin_newton_omp;
else if (triclinic == 1) pb = &Neighbor::half_bin_newton_tri_omp;
} else if (rq->newton == 2) pb = &Neighbor::half_bin_no_newton_omp;
} else if (rq->newton == 2) {
if (rq->ghost == 0) pb = &Neighbor::half_bin_no_newton_omp;
else if (includegroup)
error->all(FLERR,"Neighbor include group not allowed "
"with ghost neighbors");
// NOTE: missing OMP version of this one
else pb = &Neighbor::half_bin_no_newton_ghost;
}
} else if (style == MULTI) {
if (rq->ghost == 1)
error->all(FLERR,
"Neighbor multi not yet enabled for ghost neighbors");
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_multi_no_newton_omp;
else if (triclinic == 0) pb = &Neighbor::half_multi_newton_omp;
@ -945,17 +1002,18 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
else if (includegroup)
error->all(FLERR,
"Neighbor include group not allowed with ghost neighbors");
else if (rq->ghost == 1) pb = &Neighbor::full_nsq_ghost_omp;
else pb = &Neighbor::full_nsq_ghost_omp;
} else if (style == BIN) {
if (rq->ghost == 0) pb = &Neighbor::full_bin_omp;
else if (includegroup)
error->all(FLERR,
"Neighbor include group not allowed with ghost neighbors");
else if (rq->ghost == 1) pb = &Neighbor::full_bin_ghost_omp;
else pb = &Neighbor::full_bin_ghost_omp;
} else if (style == MULTI) {
if (rq->ghost == 0) pb = &Neighbor::full_multi_omp;
else error->all(FLERR,
"Neighbor multi not yet enabled for ghost neighbors");
if (rq->ghost == 1)
error->all(FLERR,
"Neighbor multi not yet enabled for ghost neighbors");
pb = &Neighbor::full_multi_omp;
}
} else if (rq->gran) {
@ -1004,10 +1062,13 @@ void Neighbor::choose_stencil(int index, NeighRequest *rq)
if (style == BIN) {
if (rq->newton == 0) {
if (newton_pair == 0) {
if (dimension == 2)
sc = &Neighbor::stencil_half_bin_2d_no_newton;
else if (dimension == 3)
sc = &Neighbor::stencil_half_bin_3d_no_newton;
if (dimension == 2) {
if (rq->ghost) sc = &Neighbor::stencil_half_ghost_bin_2d_no_newton;
else sc = &Neighbor::stencil_half_bin_2d_no_newton;
} else if (dimension == 3) {
if (rq->ghost) sc = &Neighbor::stencil_half_ghost_bin_3d_no_newton;
else sc = &Neighbor::stencil_half_bin_3d_no_newton;
}
} else if (triclinic == 0) {
if (dimension == 2)
sc = &Neighbor::stencil_half_bin_2d_newton;
@ -1033,7 +1094,8 @@ void Neighbor::choose_stencil(int index, NeighRequest *rq)
}
} else if (rq->newton == 2) {
if (dimension == 2)
sc = &Neighbor::stencil_half_bin_2d_no_newton;
if (rq->ghost) sc = &Neighbor::stencil_half_ghost_bin_2d_no_newton;
else sc = &Neighbor::stencil_half_bin_2d_no_newton;
else if (dimension == 3) {
if (rq->ghost) sc = &Neighbor::stencil_half_ghost_bin_3d_no_newton;
else sc = &Neighbor::stencil_half_bin_3d_no_newton;