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Merge branch 'master' of github.com:RRZE-HPC/MD-Bench

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This commit is contained in:
JanLJL
2023-02-09 17:33:42 +01:00
parent cb5598bc91 122a23e2b8
commit 98583cdade
7 changed files with 3098 additions and 15 deletions
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14
lammps/force_eam.c
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@@ -31,8 +31,12 @@ double computeForceEam(Eam* eam, Parameter* param, Atom *atom, Neighbor *neighbo
int nrho = eam->nrho; int nrho_tot = eam->nrho_tot;
double S = getTimeStamp();
#pragma omp parallel
{
LIKWID_MARKER_START("force_eam_fp");
#pragma omp parallel for
#pragma omp for
for(int i = 0; i < Nlocal; i++) {
neighs = &neighbor->neighbors[i * neighbor->maxneighs];
int numneighs = neighbor->numneigh[i];
@@ -95,13 +99,19 @@ double computeForceEam(Eam* eam, Parameter* param, Atom *atom, Neighbor *neighbo
}
LIKWID_MARKER_STOP("force_eam_fp");
}
// We still need to update fp for PBC atoms
for(int i = 0; i < atom->Nghost; i++) {
fp[Nlocal + i] = fp[atom->border_map[i]];
}
#pragma omp parallel
{
LIKWID_MARKER_START("force_eam");
#pragma omp for
for(int i = 0; i < Nlocal; i++) {
neighs = &neighbor->neighbors[i * neighbor->maxneighs];
int numneighs = neighbor->numneigh[i];
@@ -192,6 +202,8 @@ double computeForceEam(Eam* eam, Parameter* param, Atom *atom, Neighbor *neighbo
}
LIKWID_MARKER_STOP("force_eam");
}
double E = getTimeStamp();
return E-S;
}

25
lammps/force_lj.c
View File

@@ -36,9 +36,12 @@ double computeForceLJFullNeigh_plain_c(Parameter *param, Atom *atom, Neighbor *n
atom_fz(i) = 0.0;
}
double S = getTimeStamp();
#pragma omp parallel
{
LIKWID_MARKER_START("force");
#pragma omp parallel for
#pragma omp for
for(int i = 0; i < Nlocal; i++) {
neighs = &neighbor->neighbors[i * neighbor->maxneighs];
int numneighs = neighbor->numneigh[i];
@@ -92,6 +95,8 @@ double computeForceLJFullNeigh_plain_c(Parameter *param, Atom *atom, Neighbor *n
}
LIKWID_MARKER_STOP("force");
}
double E = getTimeStamp();
return E-S;
}
@@ -112,8 +117,12 @@ double computeForceLJHalfNeigh(Parameter *param, Atom *atom, Neighbor *neighbor,
}
double S = getTimeStamp();
#pragma omp parallel
{
LIKWID_MARKER_START("forceLJ-halfneigh");
#pragma omp for
for(int i = 0; i < Nlocal; i++) {
neighs = &neighbor->neighbors[i * neighbor->maxneighs];
int numneighs = neighbor->numneigh[i];
@@ -173,6 +182,8 @@ double computeForceLJHalfNeigh(Parameter *param, Atom *atom, Neighbor *neighbor,
}
LIKWID_MARKER_STOP("forceLJ-halfneigh");
}
double E = getTimeStamp();
return E-S;
}
@@ -191,7 +202,6 @@ double computeForceLJFullNeigh_simd(Parameter *param, Atom *atom, Neighbor *neig
}
double S = getTimeStamp();
LIKWID_MARKER_START("force");
#ifndef __SIMD_KERNEL__
fprintf(stderr, "Error: SIMD kernel not implemented for specified instruction set!");
@@ -203,7 +213,12 @@ double computeForceLJFullNeigh_simd(Parameter *param, Atom *atom, Neighbor *neig
MD_SIMD_FLOAT c48_vec = simd_broadcast(48.0);
MD_SIMD_FLOAT c05_vec = simd_broadcast(0.5);
#pragma omp parallel for
#pragma omp parallel
{
LIKWID_MARKER_START("force");
#pragma omp for
for(int i = 0; i < Nlocal; i++) {
neighs = &neighbor->neighbors[i * neighbor->maxneighs];
int numneighs = neighbor->numneigh[i];
@@ -244,9 +259,11 @@ double computeForceLJFullNeigh_simd(Parameter *param, Atom *atom, Neighbor *neig
atom_fy(i) += simd_h_reduce_sum(fiy);
atom_fz(i) += simd_h_reduce_sum(fiz);
}
#endif
LIKWID_MARKER_STOP("force");
}
#endif
double E = getTimeStamp();
return E-S;
}