moebiusband/MD-Bench
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Introduce separate version for traced force routine.

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This commit is contained in:
Jan Eitzinger
2021-10-26 09:11:17 +02:00
parent 557c5e4d3f
commit 3c3d27b48a
6 changed files with 677 additions and 179 deletions
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17
src/main.c
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@@ -42,7 +42,8 @@
#define HLINE "----------------------------------------------------------------------------\n"
extern double computeForce(Parameter*, Atom*, Neighbor*, Stats*, int, int);
extern double computeForce(Parameter*, Atom*, Neighbor*);
extern double computeForceTracing(Parameter*, Atom*, Neighbor*, Stats*, int, int);
void init(Parameter *param)
{
@@ -211,7 +212,11 @@ int main (int argc, char** argv)
setup(&param, &atom, &neighbor, &stats);
computeThermo(0, &param, &atom);
computeForce(&param, &atom, &neighbor, &stats, 1, 0);
#if defined(MEM_TRACER) || defined(INDEX_TRACER) || defined(PRINT_STATS)
computeForceTracing(&param, &atom, &neighbor, &stats, 1, 0);
#else
computeForce(&param, &atom, &neighbor);
#endif
timer[FORCE] = 0.0;
timer[NEIGH] = 0.0;
@@ -226,7 +231,11 @@ int main (int argc, char** argv)
timer[NEIGH] += reneighbour(&param, &atom, &neighbor);
}
timer[FORCE] += computeForce(&param, &atom, &neighbor, &stats, 0, n + 1);
#if defined(MEM_TRACER) || defined(INDEX_TRACER) || defined(PRINT_STATS)
timer[FORCE] += computeForceTracing(&param, &atom, &neighbor, &stats, 0, n + 1);
#else
timer[FORCE] += computeForce(&param, &atom, &neighbor);
#endif
finalIntegrate(&param, &atom);
if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) {
@@ -251,7 +260,9 @@ int main (int argc, char** argv)
printf(HLINE);
printf("Performance: %.2f million atom updates per second\n",
1e-6 * (double) atom.Natoms * param.ntimes / timer[TOTAL]);
#ifdef PRINT_STATS
displayStatistics(&atom, &param, &stats, timer);
#endif
LIKWID_MARKER_CLOSE;
return EXIT_SUCCESS;
}