moebiusband/MD-Bench
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Add timing and result output.

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This commit is contained in:
Jan Eitzinger 2020-08-19 09:22:43 +02:00
parent 71ea8dbb0e
commit dcee5f97f2
1 changed files with 51 additions and 11 deletions
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62
src/main.c
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@ -74,7 +74,14 @@ void init(Parameter *param)
param->zprd = param->nz * lattice; param->zprd = param->nz * lattice;
} }
void setup(Parameter *param, Atom *atom, Neighbor *neighbor){ double setup(
Parameter *param,
Atom *atom,
Neighbor *neighbor)
{
double S, E;
S = getTimeStamp();
initAtom(atom); initAtom(atom);
initNeighbor(neighbor, param); initNeighbor(neighbor, param);
initPbc(); initPbc();
@ -85,6 +92,27 @@ void setup(Parameter *param, Atom *atom, Neighbor *neighbor){
setupPbc(atom, param); setupPbc(atom, param);
updatePbc(atom, param); updatePbc(atom, param);
buildNeighbor(atom, neighbor); buildNeighbor(atom, neighbor);
E = getTimeStamp();
return E-S;
}
double reneighbour(
Parameter *param,
Atom *atom,
Neighbor *neighbor)
{
double S, E;
S = getTimeStamp();
updateAtomsPbc(atom, param);
setupPbc(atom, param);
updatePbc(atom, param);
/* sortAtom(); */
buildNeighbor(atom, neighbor);
E = getTimeStamp();
return E-S;
} }
void initialIntegrate(Parameter *param, Atom *atom) void initialIntegrate(Parameter *param, Atom *atom)
@ -115,7 +143,7 @@ void finalIntegrate(Parameter *param, Atom *atom)
} }
} }
void computeForce(Parameter *param, Atom *atom, Neighbor *neighbor) double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor)
{ {
int Nlocal = atom->Natoms; int Nlocal = atom->Natoms;
int* neighs; int* neighs;
@ -124,7 +152,9 @@ void computeForce(Parameter *param, Atom *atom, Neighbor *neighbor)
double epsilon = param->epsilon; double epsilon = param->epsilon;
double* x = atom->x; double* y = atom->y; double* z = atom->z; double* x = atom->x; double* y = atom->y; double* z = atom->z;
double* fx = atom->fx; double* fy = atom->fy; double* fz = atom->fz; double* fx = atom->fx; double* fy = atom->fy; double* fz = atom->fz;
double S, E;
S = getTimeStamp();
for(int i = 0; i < Nlocal; i++) { for(int i = 0; i < Nlocal; i++) {
fx[i] = 0.0; fx[i] = 0.0;
fy[i] = 0.0; fy[i] = 0.0;
@ -163,6 +193,9 @@ void computeForce(Parameter *param, Atom *atom, Neighbor *neighbor)
fy[i] += fiy; fy[i] += fiy;
fz[i] += fiz; fz[i] += fiz;
} }
E = getTimeStamp();
return E-S;
} }
@ -181,7 +214,6 @@ void printAtomState(Atom *atom)
int main (int argc, char** argv) int main (int argc, char** argv)
{ {
double timer[NUMTIMER]; double timer[NUMTIMER];
double S;
Atom atom; Atom atom;
Neighbor neighbor; Neighbor neighbor;
Parameter param; Parameter param;
@ -214,8 +246,8 @@ int main (int argc, char** argv)
{ {
printf("MD Bench: A minimalistic re-implementation of miniMD\n"); printf("MD Bench: A minimalistic re-implementation of miniMD\n");
printf(HLINE); printf(HLINE);
printf("-n / --nsteps <int>: set number of timesteps for simulation\n"); printf("-n / --nsteps <int>: set number of timesteps for simulation\n");
printf("-nx/-ny/-nz <int>: set linear dimension of systembox in x/y/z direction\n"); printf("-nx/-ny/-nz <int>: set linear dimension of systembox in x/y/z direction\n");
printf(HLINE); printf(HLINE);
exit(EXIT_SUCCESS); exit(EXIT_SUCCESS);
} }
@ -225,6 +257,10 @@ int main (int argc, char** argv)
computeThermo(0, &param, &atom); computeThermo(0, &param, &atom);
computeForce(&param, &atom, &neighbor); computeForce(&param, &atom, &neighbor);
timer[FORCE] = 0.0;
timer[NEIGH] = 0.0;
timer[TOTAL] = getTimeStamp();
for(int n = 0; n < param.ntimes; n++) { for(int n = 0; n < param.ntimes; n++) {
initialIntegrate(&param, &atom); initialIntegrate(&param, &atom);
@ -232,14 +268,10 @@ int main (int argc, char** argv)
if((n + 1) % param.every) { if((n + 1) % param.every) {
updatePbc(&atom, &param); updatePbc(&atom, &param);
} else { } else {
updateAtomsPbc(&atom, &param); timer[NEIGH] += reneighbour(&param, &atom, &neighbor);
setupPbc(&atom, &param);
updatePbc(&atom, &param);
/* sortAtom(); */
buildNeighbor(&atom, &neighbor);
} }
computeForce(&param, &atom, &neighbor); timer[FORCE] += computeForce(&param, &atom, &neighbor);
finalIntegrate(&param, &atom); finalIntegrate(&param, &atom);
if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) { if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) {
@ -247,7 +279,15 @@ int main (int argc, char** argv)
} }
} }
timer[TOTAL] = getTimeStamp() - timer[TOTAL];
computeThermo(-1, &param, &atom); computeThermo(-1, &param, &atom);
printf(HLINE);
printf("System: %d atoms, Steps: %d\n", atom.Natoms, param.ntimes);
printf("TOTAL %.2fs FORCE %.2fs NEIGH %.2fs REST %.2fs\n",
timer[TOTAL], timer[FORCE], timer[NEIGH], timer[TOTAL]-timer[FORCE]-timer[NEIGH]);
printf(HLINE);
printf("Performance: %.2f million atom updates per second\n", 1e-6 * (double) (atom.Natoms * param.ntimes) / timer[TOTAL]);
return EXIT_SUCCESS; return EXIT_SUCCESS;
} }