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Change data layout for force arrays according to position

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-03-18 01:40:51 +01:00
parent e7737e9151
commit 719330807b
6 changed files with 41 additions and 43 deletions
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13
lammps/main.c
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@@ -93,13 +93,12 @@ double reneighbour(Parameter *param, Atom *atom, Neighbor *neighbor) {
}
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];
@@ -111,9 +110,9 @@ void finalIntegrate(Parameter *param, Atom *atom) {
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);
}
}