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Porting atom velocity memory layout to AoS, porting velocity integration to CUDA, adding measurements + logbook update

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This commit is contained in:
Maximilian Gaul
2022-01-01 18:18:12 +01:00
parent 50007216ed
commit dc4d5f1a9c
8 changed files with 175 additions and 72 deletions
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34
src/main.c
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@@ -45,6 +45,11 @@
#define HLINE "----------------------------------------------------------------------------\n"
extern void initCudaAtom(Atom *atom, Neighbor *neighbor);
extern void cuda_final_integrate(bool doReneighbour, Parameter *param, Atom *atom);
extern void cuda_initial_integrate(bool doReneighbour, Parameter *param, Atom *atom);
extern double computeForce(bool, Parameter*, Atom*, Neighbor*);
extern double computeForceTracing(Parameter*, Atom*, Neighbor*, Stats*, int, int);
extern double computeForceEam(Eam* eam, Parameter*, Atom *atom, Neighbor *neighbor, Stats *stats, int first_exec, int timestep);
@@ -101,6 +106,8 @@ double setup(
buildNeighbor(atom, neighbor);
E = getTimeStamp();
initCudaAtom(atom, neighbor);
return E-S;
}
@@ -126,26 +133,22 @@ double reneighbour(
void initialIntegrate(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 * 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];
atom_vx(i) += param->dtforce * atom_fx(i);
atom_vy(i) += param->dtforce * atom_fy(i);
atom_vz(i) += param->dtforce * atom_fz(i);
atom_x(i) = atom_x(i) + param->dt * atom_vx(i);
atom_y(i) = atom_y(i) + param->dt * atom_vy(i);
atom_z(i) = atom_z(i) + param->dt * atom_vz(i);
}
}
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 * atom_fx(i);
vy[i] += param->dtforce * atom_fy(i);
vz[i] += param->dtforce * atom_fz(i);
atom_vx(i) += param->dtforce * atom_fx(i);
atom_vy(i) += param->dtforce * atom_fy(i);
atom_vz(i) += param->dtforce * atom_fz(i);
}
}
@@ -274,10 +277,11 @@ int main(int argc, char** argv)
}
for(int n = 0; n < param.ntimes; n++) {
initialIntegrate(&param, &atom);
const bool doReneighbour = (n + 1) % param.every == 0;
cuda_initial_integrate(doReneighbour, &param, &atom); // initialIntegrate(&param, &atom);
if(doReneighbour) {
timer[NEIGH] += reneighbour(&param, &atom, &neighbor);
} else {
@@ -293,7 +297,7 @@ int main(int argc, char** argv)
timer[FORCE] += computeForce(doReneighbour, &param, &atom, &neighbor);
#endif
}
finalIntegrate(&param, &atom);
cuda_final_integrate(doReneighbour, &param, &atom); // finalIntegrate(&param, &atom);
if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) {
computeThermo(n + 1, &param, &atom);