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347 changes: 347 additions & 0 deletions libdistopia/test/bench.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -653,5 +653,352 @@ BENCHMARK_TEMPLATE_DEFINE_F(CoordinatesBench, DihedralsMDATriclinicOutBoxDouble,
BENCHMARK_REGISTER_F(CoordinatesBench, DihedralsMDATriclinicOutBoxDouble)->RangeMultiplier(10)->Ranges({{10, 10000000}, {0, 0}, {0, 0}});


template <typename T>
class DistanceArrayCoordinatesBench : public benchmark::Fixture {
public:
int ncoordsA;
int ncoordsB;
int nresults;
T* coordsA = nullptr;
T* coordsB = nullptr;
T* ref = nullptr;
T* results = nullptr;
T box[3];
T triclinic_box[9];

void SetUp(benchmark::State &state) override {
ncoordsA = static_cast<std::size_t>(state.range(0));
ncoordsB = static_cast<std::size_t>(state.range(1));

InitCoords(state.range(0), state.range(1), BOXSIZE, state.range(2));
}

void InitCoords(int nA, int nB, const double boxsize, const double delta) {
ncoordsA = nA;
ncoordsB = nB;
nresults = nA * nB;

coordsA = new T[nA * 3];
coordsB = new T[nB * 3];
ref = new T[nresults];
results = new T[nresults];

RandomFloatingPoint<T>(coordsA, nA * 3, 0 - delta, boxsize + delta);
RandomFloatingPoint<T>(coordsB, nB * 3, 0 - delta, boxsize + delta);

box[0] = boxsize;
box[1] = boxsize;
box[2] = boxsize;

triclinic_box[0] = boxsize; // lx
triclinic_box[1] = 0.0; // must be 0
triclinic_box[2] = 0.0; // "
triclinic_box[3] = 0.0; // xy
triclinic_box[4] = boxsize; // ly
triclinic_box[5] = 0.0; // must be zero
triclinic_box[6] = 0.0; // xz
triclinic_box[7] = 0.0; // yz
triclinic_box[8] = boxsize; // lz
}

void TearDown(const ::benchmark::State &state) override {
delete[] coordsA;
delete[] coordsB;
delete[] ref;
delete[] results;
}

void BM_distance_array_MDA(benchmark::State &state) {
using ctype = ScalarToCoordinateT<T>;

for (auto _ : state) {
_distance_array((ctype*)coordsA, ncoordsA, (ctype*)coordsB, ncoordsB, ref);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}

void BM_distance_array(benchmark::State &state) {
for (auto _ : state) {
distopia::DistanceArrayNoBox(coordsA, coordsB, ncoordsA, ncoordsB, results);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}

void BM_distance_array_ortho_MDA(benchmark::State &state) {
using ctype = ScalarToCoordinateT<T>;

for (auto _ : state) {
_distance_array_ortho((ctype *)coordsA, ncoordsA,
(ctype *)coordsB, ncoordsB,
box, ref);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}

void BM_distance_array_ortho(benchmark::State &state) {
for (auto _ : state) {
distopia::DistanceArrayOrtho(coordsA, coordsB, ncoordsA, ncoordsB, box, results);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}

void BM_distance_array_triclinic_MDA(benchmark::State &state) {
using ctype = ScalarToCoordinateT<T>;

for (auto _ : state) {
_distance_array_triclinic((ctype*)coordsA, ncoordsA, (ctype*)coordsB, ncoordsB, triclinic_box, ref);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}

void BM_distance_array_triclinic(benchmark::State &state) {
for (auto _ : state) {
distopia::DistanceArrayTriclinic(coordsA, coordsB, ncoordsA, ncoordsB, triclinic_box, results);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}
};

BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayNoBoxMDAFloat, float)
(benchmark::State &state) { BM_distance_array_MDA(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayNoBoxMDAFloat)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayNoBoxMDADouble, double)
(benchmark::State &state) { BM_distance_array_MDA(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayNoBoxMDADouble)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});


BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayNoBoxFloat, float)
(benchmark::State &state) { BM_distance_array(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayNoBoxFloat)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayNoBoxDouble, double)
(benchmark::State &state) { BM_distance_array(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayNoBoxDouble)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});


BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayOrthoMDAFloat, float)
(benchmark::State &state) { BM_distance_array_ortho_MDA(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayOrthoMDAFloat)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayOrthoMDADouble, double)
(benchmark::State &state) { BM_distance_array_ortho_MDA(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayOrthoMDADouble)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});


BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayOrthoFloat, float)
(benchmark::State &state) { BM_distance_array_ortho(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayOrthoFloat)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayOrthoDouble, double)
(benchmark::State &state) { BM_distance_array_ortho(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayOrthoDouble)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});


BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayTriclinicMDAFloat, float)
(benchmark::State &state) { BM_distance_array_triclinic_MDA(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayTriclinicMDAFloat)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayTriclinicMDADouble, double)
(benchmark::State &state) { BM_distance_array_triclinic_MDA(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayTriclinicMDADouble)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});


BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayTriclinicFloat, float)
(benchmark::State &state) { BM_distance_array_triclinic(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayTriclinicFloat)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(DistanceArrayCoordinatesBench, DistanceArrayTriclinicDouble, double)
(benchmark::State &state) { BM_distance_array_triclinic(state); }
BENCHMARK_REGISTER_F(DistanceArrayCoordinatesBench, DistanceArrayTriclinicDouble)->RangeMultiplier(100)->Ranges({{100, 10000}, {100, 10000}, {0, 0}});


template <typename T>
class SelfDistanceArrayCoordinatesBench : public benchmark::Fixture {
public:
int ncoords;
int nresults;
T* coords = nullptr;
T* ref = nullptr;
T* results = nullptr;
T box[3];
T triclinic_box[9];

void SetUp(benchmark::State &state) override {
ncoords = static_cast<std::size_t>(state.range(0));

InitCoords(state.range(0), BOXSIZE, state.range(1));
}

void InitCoords(int n, const double boxsize, const double delta) {
ncoords = n;
nresults = n * n;

coords = new T[n * 3];
ref = new T[nresults];
results = new T[nresults];

RandomFloatingPoint<T>(coords, n * 3, 0 - delta, boxsize + delta);

box[0] = boxsize;
box[1] = boxsize;
box[2] = boxsize;

triclinic_box[0] = boxsize; // lx
triclinic_box[1] = 0.0; // must be 0
triclinic_box[2] = 0.0; // "
triclinic_box[3] = 0.0; // xy
triclinic_box[4] = boxsize; // ly
triclinic_box[5] = 0.0; // must be zero
triclinic_box[6] = 0.0; // xz
triclinic_box[7] = 0.0; // yz
triclinic_box[8] = boxsize; // lz
}

void TearDown(const ::benchmark::State &state) override {
delete[] coords;
delete[] ref;
delete[] results;
}

void BM_self_distance_array_MDA(benchmark::State &state) {
using ctype = ScalarToCoordinateT<T>;

for (auto _ : state) {
_self_distance_array((ctype*)coords, ncoords, ref);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}

void BM_self_distance_array(benchmark::State &state) {
for (auto _ : state) {
distopia::SelfDistanceArrayNoBox(coords, ncoords, results);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}

void BM_self_distance_array_ortho_MDA(benchmark::State &state) {
using ctype = ScalarToCoordinateT<T>;

for (auto _ : state) {
_self_distance_array_ortho((ctype *)coords, ncoords,
box, ref);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}

void BM_self_distance_array_ortho(benchmark::State &state) {
for (auto _ : state) {
distopia::SelfDistanceArrayOrtho(coords, ncoords, box, results);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}

void BM_self_distance_array_triclinic_MDA(benchmark::State &state) {
using ctype = ScalarToCoordinateT<T>;

for (auto _ : state) {
_self_distance_array_triclinic((ctype*)coords, ncoords, triclinic_box, ref);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}

void BM_self_distance_array_triclinic(benchmark::State &state) {
for (auto _ : state) {
distopia::SelfDistanceArrayTriclinic(coords, ncoords, triclinic_box, results);
}
state.SetItemsProcessed(nresults * state.iterations());
state.counters["Per Result"] = benchmark::Counter(
nresults * state.iterations(),
benchmark::Counter::kIsRate | benchmark::Counter::kInvert);
}
};

BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayNoBoxMDAFloat, float)
(benchmark::State &state) { BM_self_distance_array_MDA(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayNoBoxMDAFloat)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayNoBoxMDADouble, double)
(benchmark::State &state) { BM_self_distance_array_MDA(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayNoBoxMDADouble)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});


BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayNoBoxFloat, float)
(benchmark::State &state) { BM_self_distance_array(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayNoBoxFloat)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayNoBoxDouble, double)
(benchmark::State &state) { BM_self_distance_array(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayNoBoxDouble)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});


BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayOrthoMDAFloat, float)
(benchmark::State &state) { BM_self_distance_array_ortho_MDA(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayOrthoMDAFloat)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayOrthoMDADouble, double)
(benchmark::State &state) { BM_self_distance_array_ortho_MDA(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayOrthoMDADouble)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});


BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayOrthoFloat, float)
(benchmark::State &state) { BM_self_distance_array_ortho(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayOrthoFloat)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayOrthoDouble, double)
(benchmark::State &state) { BM_self_distance_array_ortho(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayOrthoDouble)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});


BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayTriclinicMDAFloat, float)
(benchmark::State &state) { BM_self_distance_array_triclinic_MDA(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayTriclinicMDAFloat)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayTriclinicMDADouble, double)
(benchmark::State &state) { BM_self_distance_array_triclinic_MDA(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayTriclinicMDADouble)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});


BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayTriclinicFloat, float)
(benchmark::State &state) { BM_self_distance_array_triclinic(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayTriclinicFloat)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});

BENCHMARK_TEMPLATE_DEFINE_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayTriclinicDouble, double)
(benchmark::State &state) { BM_self_distance_array_triclinic(state); }
BENCHMARK_REGISTER_F(SelfDistanceArrayCoordinatesBench, SelfDistanceArrayTriclinicDouble)->RangeMultiplier(10)->Ranges({{10, 10000}, {0, 0}, {0, 0}});


BENCHMARK_MAIN();
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