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Add percentage of atoms within cutoff radius when using LAMMPS reference version

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-02-25 14:40:33 +01:00
parent e637a26844
commit ed2929c813
4 changed files with 21 additions and 3 deletions
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2
Makefile
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@ -1,6 +1,6 @@
#CONFIGURE BUILD SYSTEM
TARGET = MDBench-$(TAG)-$(OPT_SCHEME)
BUILD_DIR = ./$(TAG)
BUILD_DIR = ./$(TAG)-$(OPT_SCHEME)
SRC_DIR = ./$(OPT_SCHEME)
ASM_DIR = ./asm
MAKE_DIR = ./

5
lammps/force_lj.c
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@ -87,6 +87,11 @@ double computeForceLJ(Parameter *param, Atom *atom, Neighbor *neighbor, Stats *s
fix += delx * force;
fiy += dely * force;
fiz += delz * force;
#ifdef USE_REFERENCE_VERSION
addStat(stats->atoms_within_cutoff, 1);
} else {
addStat(stats->atoms_outside_cutoff, 1);
#endif
}
}

2
lammps/includes/stats.h
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@ -28,6 +28,8 @@
typedef struct {
long long int total_force_neighs;
long long int total_force_iters;
long long int atoms_within_cutoff;
long long int atoms_outside_cutoff;
} Stats;
void initStats(Stats *s);

15
lammps/stats.c
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@ -8,17 +8,22 @@
void initStats(Stats *s) {
s->total_force_neighs = 0;
s->total_force_iters = 0;
s->atoms_within_cutoff = 0;
s->atoms_outside_cutoff = 0;
}
void displayStatistics(Atom *atom, Parameter *param, Stats *stats, double *timer) {
#ifdef COMPUTE_STATS
double force_useful_volume = 1e-9 * ( (double)(atom->Nlocal * (param->ntimes + 1)) * (sizeof(MD_FLOAT) * 6 + sizeof(int)) +
(double)(stats->total_force_neighs) * (sizeof(MD_FLOAT) * 3 + sizeof(int)) );
double avg_neigh = stats->total_force_neighs / (double)(atom->Nlocal * (param->ntimes + 1));
double avg_simd = stats->total_force_iters / (double)(atom->Nlocal * (param->ntimes + 1));
#ifdef EXPLICIT_TYPES
#ifdef EXPLICIT_TYPES
force_useful_volume += 1e-9 * (double)((atom->Nlocal * (param->ntimes + 1)) + stats->total_force_neighs) * sizeof(int);
#endif
#endif
printf("Statistics:\n");
printf("\tVector width: %d, Processor frequency: %.4f GHz\n", VECTOR_WIDTH, param->proc_freq);
printf("\tAverage neighbors per atom: %.4f\n", avg_neigh);
@ -27,5 +32,11 @@ void displayStatistics(Atom *atom, Parameter *param, Stats *stats, double *timer
printf("\tTotal number of 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);
#ifdef USE_REFERENCE_VERSION
const double eff_pct = (double)stats->atoms_within_cutoff / (double)(stats->atoms_within_cutoff + stats->atoms_outside_cutoff) * 100.0;
printf("\tAtoms within/outside cutoff radius: %lld/%lld (%.2f%%)\n", stats->atoms_within_cutoff, stats->atoms_outside_cutoff, eff_pct);
#endif
#endif
}