moebiusband/MD-Bench
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Simplify macros for data structure access.

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Still segvaults for AoS.
This commit is contained in:
Jan Eitzinger
2021-03-23 09:26:41 +01:00
parent cb0ae2b0bb
commit 6679b6c8aa
7 changed files with 50 additions and 59 deletions
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18
src/main.c
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@@ -123,9 +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];
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]);
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];
}
}
@@ -164,9 +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 = get_atom_x(atom, i);
MD_FLOAT ytmp = get_atom_y(atom, i);
MD_FLOAT ztmp = get_atom_z(atom, i);
MD_FLOAT xtmp = atom_x(i);
MD_FLOAT ytmp = atom_y(i);
MD_FLOAT ztmp = atom_z(i);
MD_FLOAT fix = 0;
MD_FLOAT fiy = 0;
@@ -174,9 +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 - 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 delx = xtmp - atom_x(j);
MD_FLOAT dely = ytmp - atom_y(j);
MD_FLOAT delz = ztmp - atom_z(j);
MD_FLOAT rsq = delx * delx + dely * dely + delz * delz;
if(rsq < cutforcesq) {