/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2016,2017 by the GROMACS development team.
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#include "gromacs/fft/fft.h"
+#include "config.h"
+
#include <algorithm>
#include <vector>
+#include <gmock/gmock.h>
#include <gtest/gtest.h>
+#include "gromacs/fft/gpu_3dfft.h"
#include "gromacs/fft/parallel_3dfft.h"
+#include "gromacs/gpu_utils/clfftinitializer.h"
+#if GMX_GPU
+# include "gromacs/gpu_utils/devicebuffer.h"
+#endif
#include "gromacs/utility/stringutil.h"
#include "testutils/refdata.h"
+#include "testutils/test_hardware_environment.h"
#include "testutils/testasserts.h"
+#include "testutils/testmatchers.h"
+namespace gmx
+{
+namespace test
+{
namespace
{
* initializers, and we would not have to do so much useless copying
* during the unit tests below.
*/
-const double inputdata[] = { //print ",\n".join([",".join(["%4s"%(random.randint(-99,99)/10.,) for i in range(25)]) for j in range(20)])
- -3.5, 6.3, 1.2, 0.3, 1.1, -5.7, 5.8, -1.9, -6.3, -1.4, 7.4, 2.4, -9.9, -7.2, 5.4, 6.1, -1.9, -7.6, 1.4, -3.5, 0.7, 5.6, -4.2, -1.1, -4.4,
- -6.3, -7.2, 4.6, -3.0, -0.9, 7.2, 2.5, -3.6, 6.1, -3.2, -2.1, 6.5, -0.4, -9.0, 2.3, 8.4, 4.0, -5.2, -9.0, 4.7, -3.7, -2.0, -9.5, -3.9, -3.6,
- 7.1, 0.8, -0.6, 5.2, -9.3, -4.5, 5.9, 2.2, -5.8, 5.0, 1.2, -0.1, 2.2, 0.2, -7.7, 1.9, -8.4, 4.4, 2.3, -2.9, 6.7, 2.7, 5.8, -3.6, 8.9,
- 8.9, 4.3, 9.1, 9.3, -8.7, 4.1, 9.6, -6.2, 6.6, -9.3, 8.2, 4.5, 6.2, 9.4, -8.0, -6.8, -3.3, 7.2, 1.7, 0.6, -4.9, 9.8, 1.3, 3.2, -0.2,
- 9.9, 4.4, -9.9, -7.2, 4.4, 4.7, 7.2, -0.3, 0.3, -2.1, 8.4, -2.1, -6.1, 4.1, -5.9, -2.2, -3.8, 5.2, -8.2, -7.8, -8.8, 6.7, -9.5, -4.2, 0.8,
- 8.3, 5.2, -9.0, 8.7, 9.8, -9.9, -7.8, -8.3, 9.0, -2.8, -9.2, -9.6, 8.4, 2.5, 6.0, -0.4, 1.3, -0.5, 9.1, -9.5, -0.8, 1.9, -6.2, 4.3, -3.8,
- 8.6, -1.9, -2.1, -0.4, -7.1, -3.7, 9.1, -6.4, -0.6, 2.5, 8.0, -5.2, -9.8, -4.3, 4.5, 1.7, 9.3, 9.2, 1.0, 5.3, -4.5, 6.4, -6.6, 3.1, -6.8,
- 2.1, 2.0, 7.3, 8.6, 5.0, 5.2, 0.4, -7.1, 4.5, -9.2, -9.1, 0.2, -6.3, -1.1, -9.6, 7.4, -3.7, -5.5, 2.6, -3.5, -0.7, 9.0, 9.8, -8.0, 3.6,
- 3.0, -2.2, -2.8, 0.8, 9.0, 2.8, 7.7, -0.7, -5.0, -1.8, -2.3, -0.4, -6.2, -9.1, -9.2, 0.5, 5.7, -3.9, 2.1, 0.6, 0.4, 9.1, 7.4, 7.1, -2.5,
- 7.3, 7.8, -4.3, 6.3, -0.8, -3.8, -1.5, 6.6, 2.3, 3.9, -4.6, 5.8, -7.4, 5.9, 2.8, 4.7, 3.9, -5.4, 9.1, -1.6, -1.9, -4.2, -2.6, 0.6, -5.1,
- 1.8, 5.2, 4.0, -6.2, 6.5, -9.1, 0.5, 2.1, 7.1, -8.6, 7.6, -9.7, -4.6, -5.7, 6.1, -1.8, -7.3, 9.4, 8.0, -2.6, -1.8, 5.7, 9.3, -7.9, 7.4,
- 6.3, 2.0, 9.6, -4.5, -6.2, 6.1, 2.3, 0.8, 5.9, -2.8, -3.5, -1.5, 6.0, -4.9, 3.5, 7.7, -4.2, -9.7, 2.4, 8.1, 5.9, 3.4, -7.5, 7.5, 2.6,
- 4.7, 2.7, 2.2, 2.6, 6.2, 7.5, 0.2, -6.4, -2.8, -0.5, -0.3, 0.4, 1.2, 3.5, -4.0, -0.5, 9.3, -7.2, 8.5, -5.5, -1.7, -5.3, 0.3, 3.9, -3.6,
- -3.6, 4.7, -8.1, 1.4, 4.0, 1.3, -4.3, -8.8, -7.3, 6.3, -7.5, -9.0, 9.1, 4.5, -1.9, 1.9, 9.9, -1.7, -9.1, -5.1, 8.5, -9.3, 2.1, -5.8, -3.6,
- -0.8, -0.9, -3.3, -2.7, 7.0, -7.2, -5.0, 7.4, -1.4, 0.0, -4.5, -9.7, 0.7, -1.0, -9.1, -5.3, 4.3, 3.4, -6.6, 9.8, -1.1, 8.9, 5.0, 2.9, 0.2,
- -2.9, 0.8, 6.7, -0.6, 0.6, 4.1, 5.3, -1.7, -0.3, 4.2, 3.7, -8.3, 4.0, 1.3, 6.3, 0.2, 1.3, -1.1, -3.5, 2.8, -7.7, 6.2, -4.9, -9.9, 9.6,
- 3.0, -9.2, -8.0, -3.9, 7.9, -6.1, 6.0, 5.9, 9.6, 1.2, 6.2, 3.6, 2.1, 5.8, 9.2, -8.8, 8.8, -3.3, -9.2, 4.6, 1.8, 4.6, 2.9, -2.7, 4.2,
- 7.3, -0.4, 7.7, -7.0, 2.1, 0.3, 3.7, 3.3, -8.6, 9.8, 3.6, 3.1, 6.5, -2.4, 7.8, 7.5, 8.4, -2.8, -6.3, -5.1, -2.7, 9.3, -0.8, -9.2, 7.9,
- 8.9, 3.4, 0.1, -5.3, -6.8, 4.9, 4.3, -0.7, -2.2, -3.2, -7.5, -2.3, 0.0, 8.1, -9.2, -2.3, -5.7, 2.1, 2.6, 2.0, 0.3, -8.0, -2.0, -7.9, 6.6,
- 8.4, 4.0, -6.2, -6.9, -7.2, 7.7, -5.0, 5.3, 1.9, -5.3, -7.5, 8.8, 8.3, 9.0, 8.1, 3.2, 1.2, -5.4, -0.2, 2.1, -5.2, 9.5, 5.9, 5.6, -7.8,
+const double inputdata[500] = {
+ // print ",\n".join([",".join(["%4s"%(random.randint(-99,99)/10.,) for i in range(25)]) for j in range(20)])
+ -3.5, 6.3, 1.2, 0.3, 1.1, -5.7, 5.8, -1.9, -6.3, -1.4, 7.4, 2.4, -9.9, -7.2, 5.4, 6.1,
+ -1.9, -7.6, 1.4, -3.5, 0.7, 5.6, -4.2, -1.1, -4.4, -6.3, -7.2, 4.6, -3.0, -0.9, 7.2, 2.5,
+ -3.6, 6.1, -3.2, -2.1, 6.5, -0.4, -9.0, 2.3, 8.4, 4.0, -5.2, -9.0, 4.7, -3.7, -2.0, -9.5,
+ -3.9, -3.6, 7.1, 0.8, -0.6, 5.2, -9.3, -4.5, 5.9, 2.2, -5.8, 5.0, 1.2, -0.1, 2.2, 0.2,
+ -7.7, 1.9, -8.4, 4.4, 2.3, -2.9, 6.7, 2.7, 5.8, -3.6, 8.9, 8.9, 4.3, 9.1, 9.3, -8.7,
+ 4.1, 9.6, -6.2, 6.6, -9.3, 8.2, 4.5, 6.2, 9.4, -8.0, -6.8, -3.3, 7.2, 1.7, 0.6, -4.9,
+ 9.8, 1.3, 3.2, -0.2, 9.9, 4.4, -9.9, -7.2, 4.4, 4.7, 7.2, -0.3, 0.3, -2.1, 8.4, -2.1,
+ -6.1, 4.1, -5.9, -2.2, -3.8, 5.2, -8.2, -7.8, -8.8, 6.7, -9.5, -4.2, 0.8, 8.3, 5.2, -9.0,
+ 8.7, 9.8, -9.9, -7.8, -8.3, 9.0, -2.8, -9.2, -9.6, 8.4, 2.5, 6.0, -0.4, 1.3, -0.5, 9.1,
+ -9.5, -0.8, 1.9, -6.2, 4.3, -3.8, 8.6, -1.9, -2.1, -0.4, -7.1, -3.7, 9.1, -6.4, -0.6, 2.5,
+ 8.0, -5.2, -9.8, -4.3, 4.5, 1.7, 9.3, 9.2, 1.0, 5.3, -4.5, 6.4, -6.6, 3.1, -6.8, 2.1,
+ 2.0, 7.3, 8.6, 5.0, 5.2, 0.4, -7.1, 4.5, -9.2, -9.1, 0.2, -6.3, -1.1, -9.6, 7.4, -3.7,
+ -5.5, 2.6, -3.5, -0.7, 9.0, 9.8, -8.0, 3.6, 3.0, -2.2, -2.8, 0.8, 9.0, 2.8, 7.7, -0.7,
+ -5.0, -1.8, -2.3, -0.4, -6.2, -9.1, -9.2, 0.5, 5.7, -3.9, 2.1, 0.6, 0.4, 9.1, 7.4, 7.1,
+ -2.5, 7.3, 7.8, -4.3, 6.3, -0.8, -3.8, -1.5, 6.6, 2.3, 3.9, -4.6, 5.8, -7.4, 5.9, 2.8,
+ 4.7, 3.9, -5.4, 9.1, -1.6, -1.9, -4.2, -2.6, 0.6, -5.1, 1.8, 5.2, 4.0, -6.2, 6.5, -9.1,
+ 0.5, 2.1, 7.1, -8.6, 7.6, -9.7, -4.6, -5.7, 6.1, -1.8, -7.3, 9.4, 8.0, -2.6, -1.8, 5.7,
+ 9.3, -7.9, 7.4, 6.3, 2.0, 9.6, -4.5, -6.2, 6.1, 2.3, 0.8, 5.9, -2.8, -3.5, -1.5, 6.0,
+ -4.9, 3.5, 7.7, -4.2, -9.7, 2.4, 8.1, 5.9, 3.4, -7.5, 7.5, 2.6, 4.7, 2.7, 2.2, 2.6,
+ 6.2, 7.5, 0.2, -6.4, -2.8, -0.5, -0.3, 0.4, 1.2, 3.5, -4.0, -0.5, 9.3, -7.2, 8.5, -5.5,
+ -1.7, -5.3, 0.3, 3.9, -3.6, -3.6, 4.7, -8.1, 1.4, 4.0, 1.3, -4.3, -8.8, -7.3, 6.3, -7.5,
+ -9.0, 9.1, 4.5, -1.9, 1.9, 9.9, -1.7, -9.1, -5.1, 8.5, -9.3, 2.1, -5.8, -3.6, -0.8, -0.9,
+ -3.3, -2.7, 7.0, -7.2, -5.0, 7.4, -1.4, 0.0, -4.5, -9.7, 0.7, -1.0, -9.1, -5.3, 4.3, 3.4,
+ -6.6, 9.8, -1.1, 8.9, 5.0, 2.9, 0.2, -2.9, 0.8, 6.7, -0.6, 0.6, 4.1, 5.3, -1.7, -0.3,
+ 4.2, 3.7, -8.3, 4.0, 1.3, 6.3, 0.2, 1.3, -1.1, -3.5, 2.8, -7.7, 6.2, -4.9, -9.9, 9.6,
+ 3.0, -9.2, -8.0, -3.9, 7.9, -6.1, 6.0, 5.9, 9.6, 1.2, 6.2, 3.6, 2.1, 5.8, 9.2, -8.8,
+ 8.8, -3.3, -9.2, 4.6, 1.8, 4.6, 2.9, -2.7, 4.2, 7.3, -0.4, 7.7, -7.0, 2.1, 0.3, 3.7,
+ 3.3, -8.6, 9.8, 3.6, 3.1, 6.5, -2.4, 7.8, 7.5, 8.4, -2.8, -6.3, -5.1, -2.7, 9.3, -0.8,
+ -9.2, 7.9, 8.9, 3.4, 0.1, -5.3, -6.8, 4.9, 4.3, -0.7, -2.2, -3.2, -7.5, -2.3, 0.0, 8.1,
+ -9.2, -2.3, -5.7, 2.1, 2.6, 2.0, 0.3, -8.0, -2.0, -7.9, 6.6, 8.4, 4.0, -6.2, -6.9, -7.2,
+ 7.7, -5.0, 5.3, 1.9, -5.3, -7.5, 8.8, 8.3, 9.0, 8.1, 3.2, 1.2, -5.4, -0.2, 2.1, -5.2,
+ 9.5, 5.9, 5.6, -7.8,
};
class BaseFFTTest : public ::testing::Test
{
- public:
- BaseFFTTest()
- : checker_(data_.rootChecker()), flags_(GMX_FFT_FLAG_CONSERVATIVE)
- {
- // TODO: These tolerances are just something that has been observed
- // to be sufficient to pass the tests. It would be nicer to
- // actually argue about why they are sufficient (or what is).
- checker_.setDefaultTolerance(
- gmx::test::relativeToleranceAsPrecisionDependentUlp(10.0, 64, 512));
- }
- ~BaseFFTTest() override
- {
- gmx_fft_cleanup();
- }
-
- gmx::test::TestReferenceData data_;
- gmx::test::TestReferenceChecker checker_;
- std::vector<real> in_, out_;
- int flags_;
+public:
+ BaseFFTTest() : flags_(GMX_FFT_FLAG_CONSERVATIVE) {}
+ ~BaseFFTTest() override { gmx_fft_cleanup(); }
+
+ TestReferenceData data_;
+ std::vector<real> in_, out_;
+ int flags_;
+ // TODO: These tolerances are just something that has been observed
+ // to be sufficient to pass the tests. It would be nicer to
+ // actually argue about why they are sufficient (or what is).
+ // Should work for both one-way and forward+backward transform.
+ FloatingPointTolerance defaultTolerance_ = relativeToleranceAsPrecisionDependentUlp(10.0, 64, 512);
};
class FFTTest : public BaseFFTTest
{
- public:
- FFTTest() : fft_(nullptr)
- {
- }
- ~FFTTest() override
+public:
+ FFTTest() : fft_(nullptr) { checker_.setDefaultTolerance(defaultTolerance_); }
+ ~FFTTest() override
+ {
+ if (fft_)
{
- if (fft_)
- {
- gmx_fft_destroy(fft_);
- }
+ gmx_fft_destroy(fft_);
}
- gmx_fft_t fft_;
+ }
+ TestReferenceChecker checker_ = data_.rootChecker();
+ gmx_fft_t fft_;
};
class ManyFFTTest : public BaseFFTTest
{
- public:
- ManyFFTTest() : fft_(nullptr)
- {
- }
- ~ManyFFTTest() override
+public:
+ ManyFFTTest() : fft_(nullptr) { checker_.setDefaultTolerance(defaultTolerance_); }
+ ~ManyFFTTest() override
+ {
+ if (fft_)
{
- if (fft_)
- {
- gmx_many_fft_destroy(fft_);
- }
+ gmx_many_fft_destroy(fft_);
}
- gmx_fft_t fft_;
+ }
+ TestReferenceChecker checker_ = data_.rootChecker();
+ gmx_fft_t fft_;
};
-//TODO: Add tests for aligned/not-aligned input/output memory
+// TODO: Add tests for aligned/not-aligned input/output memory
class FFTTest1D : public FFTTest, public ::testing::WithParamInterface<int>
{
-
};
-class FFFTest3D : public BaseFFTTest
+class FFTTest3D : public BaseFFTTest
{
- public:
- FFFTest3D() : fft_(nullptr)
- {
- }
- ~FFFTest3D() override
+public:
+ FFTTest3D() : fft_(nullptr) {}
+ ~FFTTest3D() override
+ {
+ if (fft_)
{
- if (fft_)
- {
- gmx_parallel_3dfft_destroy(fft_);
- }
+ gmx_parallel_3dfft_destroy(fft_);
}
- gmx_parallel_3dfft_t fft_;
+ }
+ gmx_parallel_3dfft_t fft_;
};
TEST_P(FFTTest1D, Complex)
{
const int nx = GetParam();
- ASSERT_LE(nx*2, static_cast<int>(sizeof(inputdata)/sizeof(inputdata[0])));
+ ASSERT_LE(nx * 2, static_cast<int>(sizeof(inputdata) / sizeof(inputdata[0])));
- in_ = std::vector<real>(nx*2);
- std::copy(inputdata, inputdata+nx*2, in_.begin());
- out_ = std::vector<real>(nx*2);
+ in_ = std::vector<real>(nx * 2);
+ std::copy(inputdata, inputdata + nx * 2, in_.begin());
+ out_ = std::vector<real>(nx * 2);
real* in = &in_[0];
real* out = &out_[0];
gmx_fft_init_1d(&fft_, nx, flags_);
gmx_fft_1d(fft_, GMX_FFT_FORWARD, in, out);
- checker_.checkSequenceArray(nx*2, out, "forward");
+ checker_.checkSequenceArray(nx * 2, out, "forward");
gmx_fft_1d(fft_, GMX_FFT_BACKWARD, in, out);
- checker_.checkSequenceArray(nx*2, out, "backward");
+ checker_.checkSequenceArray(nx * 2, out, "backward");
}
TEST_P(FFTTest1D, Real)
{
const int rx = GetParam();
- const int cx = (rx/2+1);
- ASSERT_LE(cx*2, static_cast<int>(sizeof(inputdata)/sizeof(inputdata[0])));
+ const int cx = (rx / 2 + 1);
+ ASSERT_LE(cx * 2, static_cast<int>(sizeof(inputdata) / sizeof(inputdata[0])));
- in_ = std::vector<real>(cx*2);
- std::copy(inputdata, inputdata+cx*2, in_.begin());
- out_ = std::vector<real>(cx*2);
+ in_ = std::vector<real>(cx * 2);
+ std::copy(inputdata, inputdata + cx * 2, in_.begin());
+ out_ = std::vector<real>(cx * 2);
real* in = &in_[0];
real* out = &out_[0];
gmx_fft_init_1d_real(&fft_, rx, flags_);
gmx_fft_1d_real(fft_, GMX_FFT_REAL_TO_COMPLEX, in, out);
- checker_.checkSequenceArray(cx*2, out, "forward");
+ checker_.checkSequenceArray(cx * 2, out, "forward");
gmx_fft_1d_real(fft_, GMX_FFT_COMPLEX_TO_REAL, in, out);
checker_.checkSequenceArray(rx, out, "backward");
}
-INSTANTIATE_TEST_CASE_P(7_8_25_36_60,
- FFTTest1D, ::testing::Values(7, 8, 25, 36, 60));
+INSTANTIATE_TEST_SUITE_P(7_8_25_36_60, FFTTest1D, ::testing::Values(7, 8, 25, 36, 60));
TEST_F(ManyFFTTest, Complex1DLength48Multi5Test)
const int nx = 48;
const int N = 5;
- in_ = std::vector<real>(nx*2*N);
- std::copy(inputdata, inputdata+nx*2*N, in_.begin());
- out_ = std::vector<real>(nx*2*N);
+ in_ = std::vector<real>(nx * 2 * N);
+ std::copy(inputdata, inputdata + nx * 2 * N, in_.begin());
+ out_ = std::vector<real>(nx * 2 * N);
real* in = &in_[0];
real* out = &out_[0];
gmx_fft_init_many_1d(&fft_, nx, N, flags_);
gmx_fft_many_1d(fft_, GMX_FFT_FORWARD, in, out);
- checker_.checkSequenceArray(nx*2*N, out, "forward");
+ checker_.checkSequenceArray(nx * 2 * N, out, "forward");
gmx_fft_many_1d(fft_, GMX_FFT_BACKWARD, in, out);
- checker_.checkSequenceArray(nx*2*N, out, "backward");
+ checker_.checkSequenceArray(nx * 2 * N, out, "backward");
}
TEST_F(ManyFFTTest, Real1DLength48Multi5Test)
{
const int rx = 48;
- const int cx = (rx/2+1);
+ const int cx = (rx / 2 + 1);
const int N = 5;
- in_ = std::vector<real>(cx*2*N);
- std::copy(inputdata, inputdata+cx*2*N, in_.begin());
- out_ = std::vector<real>(cx*2*N);
+ in_ = std::vector<real>(cx * 2 * N);
+ std::copy(inputdata, inputdata + cx * 2 * N, in_.begin());
+ out_ = std::vector<real>(cx * 2 * N);
real* in = &in_[0];
real* out = &out_[0];
gmx_fft_init_many_1d_real(&fft_, rx, N, flags_);
gmx_fft_many_1d_real(fft_, GMX_FFT_REAL_TO_COMPLEX, in, out);
- checker_.checkSequenceArray(cx*2*N, out, "forward");
+ checker_.checkSequenceArray(cx * 2 * N, out, "forward");
gmx_fft_many_1d_real(fft_, GMX_FFT_COMPLEX_TO_REAL, in, out);
- checker_.checkSequenceArray(rx*N, out, "backward");
+ checker_.checkSequenceArray(rx * N, out, "backward");
}
TEST_F(FFTTest, Real2DLength18_15Test)
{
const int rx = 18;
- const int cx = (rx/2+1);
+ const int cx = (rx / 2 + 1);
const int ny = 15;
- in_ = std::vector<real>(cx*2*ny);
- std::copy(inputdata, inputdata+cx*2*ny, in_.begin());
- out_ = std::vector<real>(cx*2*ny);
+ in_ = std::vector<real>(cx * 2 * ny);
+ std::copy(inputdata, inputdata + cx * 2 * ny, in_.begin());
+ out_ = std::vector<real>(cx * 2 * ny);
real* in = &in_[0];
real* out = &out_[0];
gmx_fft_init_2d_real(&fft_, rx, ny, flags_);
gmx_fft_2d_real(fft_, GMX_FFT_REAL_TO_COMPLEX, in, out);
- checker_.checkSequenceArray(cx*2*ny, out, "forward");
-// known to be wrong for gmx_fft_mkl. And not used.
-// gmx_fft_2d_real(_fft,GMX_FFT_COMPLEX_TO_REAL,in,out);
-// _checker.checkSequenceArray(rx*ny, out, "backward");
+ checker_.checkSequenceArray(cx * 2 * ny, out, "forward");
+ // known to be wrong for gmx_fft_mkl. And not used.
+ // gmx_fft_2d_real(_fft,GMX_FFT_COMPLEX_TO_REAL,in,out);
+ // _checker.checkSequenceArray(rx*ny, out, "backward");
}
-//TODO: test with threads and more than 1 MPI ranks
-TEST_F(FFFTest3D, Real5_6_9)
+namespace
{
- int ndata[] = {5, 6, 9};
- MPI_Comm comm[] = {MPI_COMM_NULL, MPI_COMM_NULL};
- real * rdata;
- t_complex* cdata;
- ivec local_ndata, offset, rsize, csize, complex_order;
- gmx_parallel_3dfft_init(&fft_, ndata, &rdata, &cdata,
- comm, TRUE, 1);
+/*! \brief Check that the real grid after forward and backward
+ * 3D transforms matches the input real grid. */
+void checkRealGrid(const ivec realGridSize,
+ const ivec realGridSizePadded,
+ ArrayRef<const real> inputRealGrid,
+ ArrayRef<real> outputRealGridValues)
+{
+ // Normalize the output (as the implementation does not
+ // normalize either FFT)
+ const real normalizationConstant = 1.0 / (realGridSize[XX] * realGridSize[YY] * realGridSize[ZZ]);
+ std::transform(outputRealGridValues.begin(),
+ outputRealGridValues.end(),
+ outputRealGridValues.begin(),
+ [normalizationConstant](const real r) { return r * normalizationConstant; });
+ // Check the real grid, skipping unused data from the padding
+ const auto realGridTolerance = relativeToleranceAsFloatingPoint(10, 1e-6);
+ for (int i = 0; i < realGridSize[XX] * realGridSize[YY]; i++)
+ {
+ auto expected =
+ arrayRefFromArray(inputRealGrid.data() + i * realGridSizePadded[ZZ], realGridSize[ZZ]);
+ auto actual = arrayRefFromArray(outputRealGridValues.data() + i * realGridSizePadded[ZZ],
+ realGridSize[ZZ]);
+ EXPECT_THAT(actual, Pointwise(RealEq(realGridTolerance), expected))
+ << formatString("checking backward transform part %d", i);
+ }
+}
- gmx_parallel_3dfft_real_limits(fft_, local_ndata, offset, rsize);
- gmx_parallel_3dfft_complex_limits(fft_, complex_order,
- local_ndata, offset, csize);
- checker_.checkVector(rsize, "rsize");
- checker_.checkVector(csize, "csize");
- int size = csize[0]*csize[1]*csize[2];
- int sizeInBytes = size*sizeof(t_complex);
- int sizeInReals = sizeInBytes/sizeof(real);
+} // namespace
- in_ = std::vector<real>(sizeInReals);
+// TODO: test with threads and more than 1 MPI ranks
+TEST_F(FFTTest3D, Real5_6_9)
+{
+ int realGridSize[] = { 5, 6, 9 };
+ MPI_Comm comm[] = { MPI_COMM_NULL, MPI_COMM_NULL };
+ real* rdata;
+ t_complex* cdata;
+ ivec local_ndata, offset, realGridSizePadded, complexGridSizePadded, complex_order;
+ TestReferenceChecker checker(data_.rootChecker());
+ checker.setDefaultTolerance(defaultTolerance_);
+
+ gmx_parallel_3dfft_init(&fft_, realGridSize, &rdata, &cdata, comm, TRUE, 1);
+
+ gmx_parallel_3dfft_real_limits(fft_, local_ndata, offset, realGridSizePadded);
+ gmx_parallel_3dfft_complex_limits(fft_, complex_order, local_ndata, offset, complexGridSizePadded);
+ checker.checkVector(realGridSizePadded, "realGridSizePadded");
+ checker.checkVector(complexGridSizePadded, "complexGridSizePadded");
+ int size = complexGridSizePadded[0] * complexGridSizePadded[1] * complexGridSizePadded[2];
+ int sizeInBytes = size * sizeof(t_complex);
+ int sizeInReals = sizeInBytes / sizeof(real);
+
+ // Prepare the real grid
+ in_ = std::vector<real>(sizeInReals);
// Use std::copy to convert from double to real easily
- std::copy(inputdata, inputdata+sizeInReals, in_.begin());
+ std::copy(inputdata, inputdata + sizeInReals, in_.begin());
// Use memcpy to convert to t_complex easily
memcpy(rdata, in_.data(), sizeInBytes);
+
+ // Do the forward FFT to compute the complex grid
gmx_parallel_3dfft_execute(fft_, GMX_FFT_REAL_TO_COMPLEX, 0, nullptr);
- //TODO use std::complex and add checkComplex for it
- checker_.checkSequenceArray(size*2,
- reinterpret_cast<real*>(cdata), "forward");
- // Use std::copy to convert from double to real easily
- std::copy(inputdata, inputdata+sizeInReals, in_.begin());
- // Use memcpy to convert to t_complex easily
- memcpy(cdata, in_.data(), sizeInBytes);
+ // Check the complex grid (NB this data has not been normalized)
+ ArrayRef<real> complexGridValues = arrayRefFromArray(reinterpret_cast<real*>(cdata), size * 2);
+ checker.checkSequence(
+ complexGridValues.begin(), complexGridValues.end(), "ComplexGridAfterRealToComplex");
+
+ // Do the back transform
gmx_parallel_3dfft_execute(fft_, GMX_FFT_COMPLEX_TO_REAL, 0, nullptr);
- for (int i = 0; i < ndata[0]*ndata[1]; i++) //check sequence but skip unused data
+
+ ArrayRef<real> outputRealGridValues = arrayRefFromArray(
+ rdata, realGridSizePadded[XX] * realGridSizePadded[YY] * realGridSizePadded[ZZ]);
+ checkRealGrid(realGridSize, realGridSizePadded, in_, outputRealGridValues);
+}
+
+#if GMX_GPU
+
+/*! \brief Whether the FFT is in- or out-of-place
+ *
+ * DPCPP uses oneMKL, which seems to have troubles with out-of-place
+ * transforms. */
+constexpr bool sc_performOutOfPlaceFFT = !((GMX_SYCL_DPCPP == 1) && (GMX_FFT_MKL == 1));
+
+/*! \brief Return the output grid depending on whether in- or out-of
+ * place FFT is used
+ *
+ * Some versions of clang complain of unused code if we would just
+ * branch on the value of sc_performOutOfPlaceFFT at run time, because
+ * in any single configuration there would indeed be unused code. So
+ * the two template specializations are needed so that the compiler
+ * only compiles the template that is used. */
+template<bool performOutOfPlaceFFT>
+DeviceBuffer<float>* actualOutputGrid(DeviceBuffer<float>* realGrid, DeviceBuffer<float>* complexGrid);
+
+# if GMX_SYCL_DPCPP && GMX_FFT_MKL
+
+template<>
+DeviceBuffer<float>* actualOutputGrid<false>(DeviceBuffer<float>* realGrid,
+ DeviceBuffer<float>* /* complexGrid */)
+{
+ return realGrid;
+};
+
+# else
+
+template<>
+DeviceBuffer<float>* actualOutputGrid<true>(DeviceBuffer<float>* /* realGrid */, DeviceBuffer<float>* complexGrid)
+{
+ return complexGrid;
+}
+
+# endif
+
+TEST_F(FFTTest3D, GpuReal5_6_9)
+{
+ // Ensure library resources are managed appropriately
+ ClfftInitializer clfftInitializer;
+ for (const auto& testDevice : getTestHardwareEnvironment()->getTestDeviceList())
{
- checker_.checkSequenceArray(ndata[2], rdata+i*rsize[2],
- gmx::formatString("backward %d", i).c_str());
+ TestReferenceChecker checker(data_.rootChecker()); // Must be inside the loop to avoid warnings
+ checker.setDefaultTolerance(defaultTolerance_);
+
+ const DeviceContext& deviceContext = testDevice->deviceContext();
+ setActiveDevice(testDevice->deviceInfo());
+ const DeviceStream& deviceStream = testDevice->deviceStream();
+
+ ivec realGridSize = { 5, 6, 9 };
+ ivec realGridSizePadded = { realGridSize[XX], realGridSize[YY], (realGridSize[ZZ] / 2 + 1) * 2 };
+ ivec complexGridSizePadded = { realGridSize[XX], realGridSize[YY], (realGridSize[ZZ] / 2) + 1 };
+
+ checker.checkVector(realGridSizePadded, "realGridSizePadded");
+ checker.checkVector(complexGridSizePadded, "complexGridSizePadded");
+
+ int size = complexGridSizePadded[0] * complexGridSizePadded[1] * complexGridSizePadded[2];
+ int sizeInReals = size * 2;
+ GMX_RELEASE_ASSERT(sizeof(inputdata) / sizeof(inputdata[0]) >= size_t(sizeInReals),
+ "Size of inputdata is too small");
+
+ // Set up the complex grid. Complex numbers take twice the
+ // memory.
+ std::vector<float> complexGridValues(sizeInReals);
+ in_.resize(sizeInReals);
+ // Use std::copy to convert from double to real easily
+ std::copy(inputdata, inputdata + sizeInReals, in_.begin());
+
+# if GMX_GPU_CUDA
+ const FftBackend backend = FftBackend::Cufft;
+# elif GMX_GPU_OPENCL
+ const FftBackend backend = FftBackend::Ocl;
+# elif GMX_GPU_SYCL
+# if GMX_SYCL_HIPSYCL
+# if GMX_HIPSYCL_HAVE_HIP_TARGET
+ const FftBackend backend = FftBackend::SyclRocfft;
+# else
+ // Use stub backend so compilation succeeds
+ const FftBackend backend = FftBackend::Sycl;
+ // Don't complain about unused reference data
+ checker.disableUnusedEntriesCheck();
+ // Skip the rest of the test
+ GTEST_SKIP() << "Only rocFFT backend is supported with hipSYCL";
+# endif
+# elif GMX_SYCL_DPCPP
+# if GMX_FFT_MKL
+ const FftBackend backend = FftBackend::SyclMkl;
+# else
+ // Use stub backend so compilation succeeds
+ const FftBackend backend = FftBackend::Sycl;
+ // Don't complain about unused reference data
+ checker.disableUnusedEntriesCheck();
+ // Skip the rest of the test
+ GTEST_SKIP() << "Only MKL backend is supported with DPC++";
+# endif
+# else
+# error "Unsupported SYCL implementation"
+# endif
+# endif
+
+ SCOPED_TRACE("Allocating the device buffers");
+ DeviceBuffer<float> realGrid, complexGrid;
+ allocateDeviceBuffer(&realGrid, in_.size(), deviceContext);
+ if (sc_performOutOfPlaceFFT)
+ {
+ allocateDeviceBuffer(&complexGrid, complexGridValues.size(), deviceContext);
+ }
+
+ MPI_Comm comm = MPI_COMM_NULL;
+ const bool allocateGrid = false;
+ std::array<int, 1> gridSizesInXForEachRank = { 0 };
+ std::array<int, 1> gridSizesInYForEachRank = { 0 };
+ const int nz = realGridSize[ZZ];
+ Gpu3dFft gpu3dFft(backend,
+ allocateGrid,
+ comm,
+ gridSizesInXForEachRank,
+ gridSizesInYForEachRank,
+ nz,
+ sc_performOutOfPlaceFFT,
+ deviceContext,
+ deviceStream,
+ realGridSize,
+ realGridSizePadded,
+ complexGridSizePadded,
+ &realGrid,
+ actualOutputGrid<sc_performOutOfPlaceFFT>(&realGrid, &complexGrid));
+
+ // Transfer the real grid input data for the FFT
+ copyToDeviceBuffer(
+ &realGrid, in_.data(), 0, in_.size(), deviceStream, GpuApiCallBehavior::Sync, nullptr);
+
+ // Do the forward FFT to compute the complex grid
+ CommandEvent* timingEvent = nullptr;
+ gpu3dFft.perform3dFft(GMX_FFT_REAL_TO_COMPLEX, timingEvent);
+ deviceStream.synchronize();
+
+ // Check the complex grid (NB this data has not been normalized)
+ copyFromDeviceBuffer(complexGridValues.data(),
+ actualOutputGrid<sc_performOutOfPlaceFFT>(&realGrid, &complexGrid),
+ 0,
+ complexGridValues.size(),
+ deviceStream,
+ GpuApiCallBehavior::Sync,
+ nullptr);
+ checker.checkSequence(
+ complexGridValues.begin(), complexGridValues.end(), "ComplexGridAfterRealToComplex");
+
+ std::vector<float> outputRealGridValues(in_.size());
+ if (sc_performOutOfPlaceFFT)
+ {
+ // Clear the real grid input data for the FFT so we can
+ // compute the back transform into it and observe that it did
+ // the work expected.
+ copyToDeviceBuffer(&realGrid,
+ outputRealGridValues.data(),
+ 0,
+ outputRealGridValues.size(),
+ deviceStream,
+ GpuApiCallBehavior::Sync,
+ nullptr);
+ }
+
+ SCOPED_TRACE("Doing the back transform");
+ gpu3dFft.perform3dFft(GMX_FFT_COMPLEX_TO_REAL, timingEvent);
+ deviceStream.synchronize();
+
+ // Transfer the real grid back from the device
+ copyFromDeviceBuffer(outputRealGridValues.data(),
+ &realGrid,
+ 0,
+ outputRealGridValues.size(),
+ deviceStream,
+ GpuApiCallBehavior::Sync,
+ nullptr);
+
+ checkRealGrid(realGridSize, realGridSizePadded, in_, outputRealGridValues);
+
+ SCOPED_TRACE("Cleaning up");
+ freeDeviceBuffer(&realGrid);
+ if (sc_performOutOfPlaceFFT)
+ {
+ freeDeviceBuffer(&complexGrid);
+ }
}
}
+#endif
+
} // namespace
+} // namespace test
+} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff