moebiusband/MD-Bench
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Add support for AoS data layout

Browse Source 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-03-20 18:32:50 +01:00
parent b39957421c
commit 3f7edb5dbf
6 changed files with 93 additions and 77 deletions
Download Patch File Download Diff File Expand all files Collapse all files

21
src/main.c
View File

@@ -116,7 +116,6 @@ double reneighbour(
void initialIntegrate(Parameter *param, Atom *atom)
{
MD_FLOAT* x = atom->x; MD_FLOAT* y = atom->y; MD_FLOAT* z = atom->z;
MD_FLOAT* fx = atom->fx; MD_FLOAT* fy = atom->fy; MD_FLOAT* fz = atom->fz;
MD_FLOAT* vx = atom->vx; MD_FLOAT* vy = atom->vy; MD_FLOAT* vz = atom->vz;
@@ -124,9 +123,9 @@ void initialIntegrate(Parameter *param, Atom *atom)
vx[i] += param->dtforce * fx[i];
vy[i] += param->dtforce * fy[i];
vz[i] += param->dtforce * fz[i];
x[i] += param->dt * vx[i];
y[i] += param->dt * vy[i];
z[i] += param->dt * vz[i];
set_atom_x(atom, i, get_atom_x(atom, i) + param->dt * vx[i]);
set_atom_y(atom, i, get_atom_y(atom, i) + param->dt * vy[i]);
set_atom_z(atom, i, get_atom_z(atom, i) + param->dt * vz[i]);
}
}
@@ -149,7 +148,6 @@ double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor)
MD_FLOAT cutforcesq = param->cutforce * param->cutforce;
MD_FLOAT sigma6 = param->sigma6;
MD_FLOAT epsilon = param->epsilon;
MD_FLOAT* x = atom->x; MD_FLOAT* y = atom->y; MD_FLOAT* z = atom->z;
MD_FLOAT* fx = atom->fx; MD_FLOAT* fy = atom->fy; MD_FLOAT* fz = atom->fz;
MD_FLOAT S, E;
@@ -166,9 +164,9 @@ double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor)
for(int i = 0; i < Nlocal; i++) {
neighs = &neighbor->neighbors[i * neighbor->maxneighs];
int numneighs = neighbor->numneigh[i];
MD_FLOAT xtmp = x[i];
MD_FLOAT ytmp = y[i];
MD_FLOAT ztmp = z[i];
MD_FLOAT xtmp = get_atom_x(atom, i);
MD_FLOAT ytmp = get_atom_y(atom, i);
MD_FLOAT ztmp = get_atom_z(atom, i);
MD_FLOAT fix = 0;
MD_FLOAT fiy = 0;
@@ -176,9 +174,9 @@ double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor)
for(int k = 0; k < numneighs; k++) {
int j = neighs[k];
MD_FLOAT delx = xtmp - x[j];
MD_FLOAT dely = ytmp - y[j];
MD_FLOAT delz = ztmp - z[j];
MD_FLOAT delx = xtmp - get_atom_x(atom, j);
MD_FLOAT dely = ytmp - get_atom_y(atom, j);
MD_FLOAT delz = ztmp - get_atom_z(atom, j);
MD_FLOAT rsq = delx * delx + dely * dely + delz * delz;
if(rsq < cutforcesq) {
@@ -293,6 +291,7 @@ int main (int argc, char** argv)
computeThermo(-1, &param, &atom);
printf(HLINE);
printf("Data layout for positions: %s\n", posDataLayout());
#if PRECISION == 1
printf("Using single precision floating point.\n");
#else