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Compute statistics, useful data volume and cycles per SIMD iteration

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-10-12 15:04:08 +02:00
parent f295f54fca
commit 55d346510e
9 changed files with 96 additions and 19 deletions
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37
src/main.c
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@@ -35,6 +35,7 @@
#include <neighbor.h>
#include <parameter.h>
#include <atom.h>
#include <stats.h>
#include <thermo.h>
#include <pbc.h>
@@ -47,7 +48,7 @@ typedef enum {
NUMTIMER
} timertype;
extern double computeForce(Parameter*, Atom*, Neighbor*, int, int);
extern double computeForce(Parameter*, Atom*, Neighbor*, Stats*, int, int);
void init(Parameter *param)
{
@@ -67,12 +68,14 @@ void init(Parameter *param)
param->mass = 1.0;
param->dtforce = 0.5 * param->dt;
param->every = 20;
param->proc_freq = 2.4;
}
double setup(
Parameter *param,
Atom *atom,
Neighbor *neighbor)
Neighbor *neighbor,
Stats *stats)
{
double S, E;
param->lattice = pow((4.0 / param->rho), (1.0 / 3.0));
@@ -84,6 +87,7 @@ double setup(
initAtom(atom);
initNeighbor(neighbor, param);
initPbc();
initStats(stats);
setupNeighbor();
createAtom(atom, param);
setupThermo(param, atom->Natoms);
@@ -160,6 +164,7 @@ int main (int argc, char** argv)
double timer[NUMTIMER];
Atom atom;
Neighbor neighbor;
Stats stats;
Parameter param;
LIKWID_MARKER_INIT;
@@ -193,20 +198,26 @@ int main (int argc, char** argv)
param.nz = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "-f") == 0))
{
param.proc_freq = atof(argv[++i]);
continue;
}
if((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0))
{
printf("MD Bench: A minimalistic re-implementation of miniMD\n");
printf(HLINE);
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("-f <real>: processor frequency (GHz)\n");
printf(HLINE);
exit(EXIT_SUCCESS);
}
}
setup(&param, &atom, &neighbor);
setup(&param, &atom, &neighbor, &stats);
computeThermo(0, &param, &atom);
computeForce(&param, &atom, &neighbor, 1, 0);
computeForce(&param, &atom, &neighbor, &stats, 1, 0);
timer[FORCE] = 0.0;
timer[NEIGH] = 0.0;
@@ -221,7 +232,7 @@ int main (int argc, char** argv)
timer[NEIGH] += reneighbour(&param, &atom, &neighbor);
}
timer[FORCE] += computeForce(&param, &atom, &neighbor, 0, n + 1);
timer[FORCE] += computeForce(&param, &atom, &neighbor, &stats, 0, n + 1);
finalIntegrate(&param, &atom);
if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) {
@@ -246,13 +257,21 @@ 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 COMPUTE_STATS
double force_useful_volume = 1e-9 * ( (double)(atom.Nlocal * (param.ntimes + 1)) * (sizeof(MD_FLOAT) * 6 + sizeof(int)) +
(double)(neighbor.totalneighs) * (sizeof(MD_FLOAT) * 3 + sizeof(int)) );
(double)(stats.total_force_neighs) * (sizeof(MD_FLOAT) * 3 + sizeof(int)) );
#ifdef EXPLICIT_TYPES
force_useful_volume += 1e-9 * (double)((atom.Nlocal * (param.ntimes + 1)) + neighbor.totalneighs) * sizeof(int);
force_useful_volume += 1e-9 * (double)((atom.Nlocal * (param.ntimes + 1)) + stats.total_force_neighs) * sizeof(int);
#endif
printf("total_neighs = %lld/%.2f\n", neighbor.totalneighs, (double)(neighbor.totalneighs));
printf("Useful read data volume for force computation: %.2fGB\n", force_useful_volume);
printf("Statistics:\n");
printf("\tVector width: %d, Processor frequency: %.4f GHz\n", VECTOR_WIDTH, param.proc_freq);
printf("\tTotal number of computed pair interactions: %lld\n", stats.total_force_neighs);
printf("\tTotal number of most SIMD iterations: %lld\n", stats.total_force_iters);
printf("\tUseful read data volume for force computation: %.2fGB\n", force_useful_volume);
printf("\tCycles/SIMD iteration: %.4f\n", timer[FORCE] * param.proc_freq * 1e9 / stats.total_force_iters);
#endif
LIKWID_MARKER_CLOSE;
return EXIT_SUCCESS;
}