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Implemented atom force AoS memory layout, added performance measurements + logbook Update

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This commit is contained in:
Maximilian Gaul
2022-01-01 16:09:21 +01:00
parent 72e4599acc
commit 50007216ed
4 changed files with 32 additions and 28 deletions
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14
src/main.c
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@@ -126,13 +126,12 @@ double reneighbour(
void initialIntegrate(Parameter *param, Atom *atom)
{
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;
for(int i = 0; i < atom->Nlocal; i++) {
vx[i] += param->dtforce * fx[i];
vy[i] += param->dtforce * fy[i];
vz[i] += param->dtforce * fz[i];
vx[i] += param->dtforce * atom_fx(i);
vy[i] += param->dtforce * atom_fy(i);
vz[i] += param->dtforce * atom_fz(i);
atom_x(i) = atom_x(i) + param->dt * vx[i];
atom_y(i) = atom_y(i) + param->dt * vy[i];
atom_z(i) = atom_z(i) + param->dt * vz[i];
@@ -141,13 +140,12 @@ void initialIntegrate(Parameter *param, Atom *atom)
void finalIntegrate(Parameter *param, Atom *atom)
{
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;
for(int i = 0; i < atom->Nlocal; i++) {
vx[i] += param->dtforce * fx[i];
vy[i] += param->dtforce * fy[i];
vz[i] += param->dtforce * fz[i];
vx[i] += param->dtforce * atom_fx(i);
vy[i] += param->dtforce * atom_fy(i);
vz[i] += param->dtforce * atom_fz(i);
}
}