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Update Kokkos library in LAMMPS to v3.5.0

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This commit is contained in:
Stan Gerald Moore
2021-11-04 12:45:59 -06:00
parent 515ef7bece
commit 564098e629
396 changed files with 21892 additions and 8508 deletions
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114
lib/kokkos/algorithms/unit_tests/TestRandom.hpp
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@ -47,7 +47,7 @@
#include <iostream>
#include <cstdlib>
#include <cstdio>
#include <impl/Kokkos_Timer.hpp>
#include <Kokkos_Timer.hpp>
#include <Kokkos_Core.hpp>
#include <Kokkos_Random.hpp>
#include <cmath>
@ -198,11 +198,50 @@ struct test_random_functor {
static_cast<uint64_t>(1.0 * HIST_DIM3D * tmp2 / theMax);
const uint64_t ind3_3d =
static_cast<uint64_t>(1.0 * HIST_DIM3D * tmp3 / theMax);
// Workaround Intel 17 compiler bug which sometimes add random
// instruction alignment which makes the lock instruction
// illegal. Seems to be mostly just for unsigned int atomics.
// Looking at the assembly the compiler
// appears to insert cache line alignment for the instruction.
// Isn't restricted to specific archs. Seen it on SNB and SKX, but for
// different code. Another occurrence was with Desul atomics in
// a different unit test. This one here happens without desul atomics.
// Inserting an assembly nop instruction changes the alignment and
// works round this.
//
// 17.0.4 for 64bit Random works with 1/1/1/2/1
// 17.0.4 for 1024bit Random works with 1/1/1/1/1
#ifdef KOKKOS_COMPILER_INTEL
#if (KOKKOS_COMPILER_INTEL < 1800)
asm volatile("nop\n");
#endif
#endif
atomic_fetch_add(&density_1d(ind1_1d), 1);
#ifdef KOKKOS_COMPILER_INTEL
#if (KOKKOS_COMPILER_INTEL < 1800)
asm volatile("nop\n");
#endif
#endif
atomic_fetch_add(&density_1d(ind2_1d), 1);
#ifdef KOKKOS_COMPILER_INTEL
#if (KOKKOS_COMPILER_INTEL < 1800)
asm volatile("nop\n");
#endif
#endif
atomic_fetch_add(&density_1d(ind3_1d), 1);
#ifdef KOKKOS_COMPILER_INTEL
#if (KOKKOS_COMPILER_INTEL < 1800)
if (std::is_same<rnd_type, Kokkos::Random_XorShift64<device_type>>::value)
asm volatile("nop\n");
asm volatile("nop\n");
#endif
#endif
atomic_fetch_add(&density_3d(ind1_3d, ind2_3d, ind3_3d), 1);
#ifdef KOKKOS_COMPILER_INTEL
#if (KOKKOS_COMPILER_INTEL < 1800)
asm volatile("nop\n");
#endif
#endif
}
rand_pool.free_state(rand_gen);
}
@ -338,9 +377,11 @@ struct test_random_scalar {
using functor_type =
test_histogram1d_functor<typename RandomGenerator::device_type>;
parallel_reduce(HIST_DIM1D, functor_type(density_1d, num_draws), result);
double tolerance = 6 * std::sqrt(1.0 / HIST_DIM1D);
double mean_expect = 1.0 * num_draws * 3 / HIST_DIM1D;
double mean_eps_expect = 0.0001;
double variance_eps_expect = 0.07;
double covariance_eps_expect = 0.06;
double tolerance = 6 * std::sqrt(1.0 / HIST_DIM1D);
double mean_expect = 1.0 * num_draws * 3 / HIST_DIM1D;
double variance_expect =
1.0 * num_draws * 3 / HIST_DIM1D * (1.0 - 1.0 / HIST_DIM1D);
double covariance_expect = -1.0 * num_draws * 3 / HIST_DIM1D / HIST_DIM1D;
@ -349,11 +390,26 @@ struct test_random_scalar {
variance_expect / (result.variance / HIST_DIM1D) - 1.0;
double covariance_eps =
(result.covariance / HIST_DIM1D - covariance_expect) / mean_expect;
pass_hist1d_mean = ((-0.0001 < mean_eps) && (0.0001 > mean_eps)) ? 1 : 0;
pass_hist1d_var =
((-0.07 < variance_eps) && (0.07 > variance_eps)) ? 1 : 0;
pass_hist1d_covar =
((-0.06 < covariance_eps) && (0.06 > covariance_eps)) ? 1 : 0;
#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
if (std::is_same<Scalar, Kokkos::Experimental::half_t>::value) {
mean_eps_expect = 0.0003;
variance_eps_expect = 1.0;
covariance_eps_expect = 5.0e4;
}
#endif
pass_hist1d_mean =
((-mean_eps_expect < mean_eps) && (mean_eps_expect > mean_eps)) ? 1
: 0;
pass_hist1d_var = ((-variance_eps_expect < variance_eps) &&
(variance_eps_expect > variance_eps))
? 1
: 0;
pass_hist1d_covar = ((-covariance_eps_expect < covariance_eps) &&
(covariance_eps_expect > covariance_eps))
? 1
: 0;
cout << "Density 1D: " << mean_eps << " " << variance_eps << " "
<< (result.covariance / HIST_DIM1D / HIST_DIM1D) << " || "
@ -371,8 +427,9 @@ struct test_random_scalar {
test_histogram3d_functor<typename RandomGenerator::device_type>;
parallel_reduce(HIST_DIM1D, functor_type(density_3d, num_draws), result);
double tolerance = 6 * std::sqrt(1.0 / HIST_DIM1D);
double mean_expect = 1.0 * num_draws / HIST_DIM1D;
double variance_factor = 1.2;
double tolerance = 6 * std::sqrt(1.0 / HIST_DIM1D);
double mean_expect = 1.0 * num_draws / HIST_DIM1D;
double variance_expect =
1.0 * num_draws / HIST_DIM1D * (1.0 - 1.0 / HIST_DIM1D);
double covariance_expect = -1.0 * num_draws / HIST_DIM1D / HIST_DIM1D;
@ -381,15 +438,23 @@ struct test_random_scalar {
variance_expect / (result.variance / HIST_DIM1D) - 1.0;
double covariance_eps =
(result.covariance / HIST_DIM1D - covariance_expect) / mean_expect;
#if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT
if (std::is_same<Scalar, Kokkos::Experimental::half_t>::value) {
variance_factor = 7;
}
#endif
pass_hist3d_mean =
((-tolerance < mean_eps) && (tolerance > mean_eps)) ? 1 : 0;
pass_hist3d_var = ((-1.2 * tolerance < variance_eps) &&
(1.2 * tolerance > variance_eps))
pass_hist3d_var = ((-variance_factor * tolerance < variance_eps) &&
(variance_factor * tolerance > variance_eps))
? 1
: 0;
pass_hist3d_covar =
((-tolerance < covariance_eps) && (tolerance > covariance_eps)) ? 1
: 0;
pass_hist3d_covar = ((-variance_factor * tolerance < covariance_eps) &&
(variance_factor * tolerance > covariance_eps))
? 1
: 0;
cout << "Density 3D: " << mean_eps << " " << variance_eps << " "
<< result.covariance / HIST_DIM1D / HIST_DIM1D << " || " << tolerance
@ -471,6 +536,21 @@ void test_random(unsigned int num_draws) {
deep_copy(density_1d, 0);
deep_copy(density_3d, 0);
cout << "Test Scalar=half" << endl;
test_random_scalar<RandomGenerator, Kokkos::Experimental::half_t> test_half(
density_1d, density_3d, pool, num_draws);
ASSERT_EQ(test_half.pass_mean, 1);
ASSERT_EQ(test_half.pass_var, 1);
ASSERT_EQ(test_half.pass_covar, 1);
ASSERT_EQ(test_half.pass_hist1d_mean, 1);
ASSERT_EQ(test_half.pass_hist1d_var, 1);
ASSERT_EQ(test_half.pass_hist1d_covar, 1);
ASSERT_EQ(test_half.pass_hist3d_mean, 1);
ASSERT_EQ(test_half.pass_hist3d_var, 1);
ASSERT_EQ(test_half.pass_hist3d_covar, 1);
deep_copy(density_1d, 0);
deep_copy(density_3d, 0);
cout << "Test Scalar=float" << endl;
test_random_scalar<RandomGenerator, float> test_float(density_1d, density_3d,
pool, num_draws);