Introduce SimulatorBuilder

[gromacs.git] / src / gromacs / simd / tests / simd_floatingpoint.cpp

/*
 * This file is part of the GROMACS molecular simulation package.
 *
 * Copyright (c) 2014,2015,2016,2017,2018, 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.
 *
 * GROMACS is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
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 */
#include "gmxpre.h"

#include <cmath>

#include <array>

#include "gromacs/math/utilities.h"
#include "gromacs/simd/simd.h"
#include "gromacs/utility/basedefinitions.h"

#include "testutils/testasserts.h"

#include "data.h"
#include "simd.h"

#if GMX_SIMD

namespace gmx
{
namespace test
{

namespace
{

/*! \cond internal */
/*! \addtogroup module_simd */
/*! \{ */

#if GMX_SIMD_HAVE_REAL

/*! \brief Test fixture for floating-point tests (identical to the generic \ref SimdTest) */
typedef SimdTest SimdFloatingpointTest;

TEST_F(SimdFloatingpointTest, setZero)
{
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom1R(0.0), setZero());
}

TEST_F(SimdFloatingpointTest, set)
{
    const real *p  = &c0;
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom1R(c1), SimdReal(c1));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom1R(c0), SimdReal(*p));
}

TEST_F(SimdFloatingpointTest, add)
{
    GMX_EXPECT_SIMD_REAL_NEAR(setSimdRealFrom3R(c0 + c3, c1 + c4, c2 + c5 ),
                              rSimd_c0c1c2 + rSimd_c3c4c5);
}

TEST_F(SimdFloatingpointTest, maskAdd)
{
    SimdBool m = setSimdRealFrom3R(c6, 0, c7) != setZero();
    GMX_EXPECT_SIMD_REAL_NEAR(setSimdRealFrom3R(c0 + c3, c1 + 0.0, c2 + c5 ),
                              maskAdd(rSimd_c0c1c2, rSimd_c3c4c5, m));
}

TEST_F(SimdFloatingpointTest, sub)
{
    GMX_EXPECT_SIMD_REAL_NEAR(setSimdRealFrom3R(c0 - c3, c1 - c4, c2 - c5 ),
                              rSimd_c0c1c2 - rSimd_c3c4c5);
}

TEST_F(SimdFloatingpointTest, mul)
{
    GMX_EXPECT_SIMD_REAL_NEAR(setSimdRealFrom3R(c0 * c3, c1 * c4, c2 * c5 ),
                              rSimd_c0c1c2 * rSimd_c3c4c5);
}

TEST_F(SimdFloatingpointTest, maskzMul)
{
    SimdBool m = setSimdRealFrom3R(c1, 0, c1) != setZero();
    GMX_EXPECT_SIMD_REAL_NEAR(setSimdRealFrom3R(c0 * c3, 0.0, c2 * c5 ),
                              maskzMul(rSimd_c0c1c2, rSimd_c3c4c5, m));
}

TEST_F(SimdFloatingpointTest, fma)
{
    // The last bit of FMA operations depends on hardware, so we don't require exact match
    GMX_EXPECT_SIMD_REAL_NEAR(setSimdRealFrom3R(c0 * c3 + c6, c1 * c4 + c7, c2 * c5 + c8),
                              fma(rSimd_c0c1c2, rSimd_c3c4c5, rSimd_c6c7c8));
}


TEST_F(SimdFloatingpointTest, maskzFma)
{
    SimdBool m = setSimdRealFrom3R(c2, 0, c3) != setZero();
    // The last bit of FMA operations depends on hardware, so we don't require exact match
    GMX_EXPECT_SIMD_REAL_NEAR(setSimdRealFrom3R(c0 * c3 + c6, 0.0, c2 * c5 + c8),
                              maskzFma(rSimd_c0c1c2, rSimd_c3c4c5, rSimd_c6c7c8, m));
}

TEST_F(SimdFloatingpointTest, fms)
{
    // The last bit of FMA operations depends on hardware, so we don't require exact match
    GMX_EXPECT_SIMD_REAL_NEAR(setSimdRealFrom3R(c0 * c3 - c6, c1 * c4 - c7, c2 * c5 - c8),
                              fms(rSimd_c0c1c2, rSimd_c3c4c5, rSimd_c6c7c8));
}

TEST_F(SimdFloatingpointTest, fnma)
{
    // The last bit of FMA operations depends on hardware, so we don't require exact match
    GMX_EXPECT_SIMD_REAL_NEAR(setSimdRealFrom3R(c6 - c0 * c3, c7 - c1 * c4, c8 - c2 * c5),
                              fnma(rSimd_c0c1c2, rSimd_c3c4c5, rSimd_c6c7c8));
}

TEST_F(SimdFloatingpointTest, fnms)
{
    // The last bit of FMA operations depends on hardware, so we don't require exact match
    GMX_EXPECT_SIMD_REAL_NEAR(setSimdRealFrom3R(-c0 * c3 - c6, -c1 * c4 - c7, -c2 * c5 - c8),
                              fnms(rSimd_c0c1c2, rSimd_c3c4c5, rSimd_c6c7c8));
}

TEST_F(SimdFloatingpointTest, abs)
{
    GMX_EXPECT_SIMD_REAL_EQ(rSimd_c0c1c2, abs(rSimd_c0c1c2)); // fabs(x)=x
    GMX_EXPECT_SIMD_REAL_EQ(rSimd_c0c1c2, abs(rSimd_m0m1m2)); // fabs(-x)=x
}

TEST_F(SimdFloatingpointTest, neg)
{
    GMX_EXPECT_SIMD_REAL_EQ(rSimd_m0m1m2, -(rSimd_c0c1c2)); // fneg(x)=-x
    GMX_EXPECT_SIMD_REAL_EQ(rSimd_c0c1c2, -(rSimd_m0m1m2)); // fneg(-x)=x
}

#if GMX_SIMD_HAVE_LOGICAL
TEST_F(SimdFloatingpointTest, and)
{
    GMX_EXPECT_SIMD_REAL_EQ(rSimd_logicalResultAnd,
                            (rSimd_logicalA & rSimd_logicalB));
}

TEST_F(SimdFloatingpointTest, or)
{
    GMX_EXPECT_SIMD_REAL_EQ(rSimd_logicalResultOr,
                            (rSimd_logicalA | rSimd_logicalB));
}

TEST_F(SimdFloatingpointTest, xor)
{
    /* Test xor by taking xor with a number and its negative. This should result
     * in only the sign bit being set. We then use this bit change the sign of
     * different numbers.
     */
    SimdReal signbit = SimdReal(c1) ^ SimdReal(-c1);
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(-c2, c3, -c4), (signbit ^ setSimdRealFrom3R(c2, -c3, c4)));
}

TEST_F(SimdFloatingpointTest, andNot)
{
    /* Use xor (which we already tested, so fix that first if both tests fail)
     * to extract the sign bit, and then use andnot to take absolute values.
     */
    SimdReal signbit = SimdReal(c1) ^ SimdReal(-c1);
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(c2, c3, c4), andNot(signbit, setSimdRealFrom3R(-c2, c3, -c4)));
}

#endif

TEST_F(SimdFloatingpointTest, max)
{
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R( c3,  c1,  c4), max(rSimd_c0c1c2, rSimd_c3c0c4));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R( c3,  c1,  c4), max(rSimd_c3c0c4, rSimd_c0c1c2));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(-c0, -c0, -c2), max(rSimd_m0m1m2, rSimd_m3m0m4));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(-c0, -c0, -c2), max(rSimd_m3m0m4, rSimd_m0m1m2));
}

TEST_F(SimdFloatingpointTest, min)
{
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R( c0,  c0,  c2), min(rSimd_c0c1c2, rSimd_c3c0c4));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R( c0,  c0,  c2), min(rSimd_c3c0c4, rSimd_c0c1c2));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(-c3, -c1, -c4), min(rSimd_m0m1m2, rSimd_m3m0m4));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(-c3, -c1, -c4), min(rSimd_m3m0m4, rSimd_m0m1m2));
}

TEST_F(SimdFloatingpointTest, round)
{
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom1R(2), round(rSimd_2p25));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom1R(4), round(rSimd_3p75));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom1R(-2), round(rSimd_m2p25));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom1R(-4), round(rSimd_m3p75));
}

TEST_F(SimdFloatingpointTest, roundMode)
{
    /* Rounding mode needs to be consistent between round and cvtR2I */
    SimdReal x0  = setSimdRealFrom3R(0.5, 11.5, 99.5);
    SimdReal x1  = setSimdRealFrom3R(-0.5, -11.5, -99.5);

    GMX_EXPECT_SIMD_REAL_EQ(round(x0), cvtI2R(cvtR2I(x0)));
    GMX_EXPECT_SIMD_REAL_EQ(round(x1), cvtI2R(cvtR2I(x1)));
}

TEST_F(SimdFloatingpointTest, trunc)
{
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom1R(2), trunc(rSimd_2p25));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom1R(3), trunc(rSimd_3p75));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom1R(-2), trunc(rSimd_m2p25));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom1R(-3), trunc(rSimd_m3p75));
}

// We explicitly test the exponent/mantissa routines with double precision data,
// since these usually rely on direct manipulation and shift of the SIMD registers,
// where it is easy to make mistakes with single vs double precision.

TEST_F(SimdFloatingpointTest, frexp)
{
    SimdReal  fraction;
    SimdInt32 exponent;

    fraction = frexp(rSimd_Exp, &exponent);

    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(0.609548660288905419513128,
                                              0.5833690139241746175358116,
                                              -0.584452007502232362412542),
                            fraction);
    GMX_EXPECT_SIMD_INT_EQ(setSimdIntFrom3I(61, -40, 55), exponent);


#if GMX_SIMD_HAVE_DOUBLE && GMX_DOUBLE
    fraction = frexp(rSimd_ExpDouble, &exponent);

    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(0.6206306194761728178832527,
                                              0.5236473618795619566768096,
                                              -0.9280331023751380303821179),
                            fraction);
    GMX_EXPECT_SIMD_INT_EQ(setSimdIntFrom3I(588, -461, 673), exponent);
#endif
}

TEST_F(SimdFloatingpointTest, ldexp)
{
    SimdReal one = setSimdRealFrom1R(1.0);

    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(pow(2.0, 60.0), pow(2.0, -41.0), pow(2.0, 54.0)),
                            ldexp<MathOptimization::Unsafe>(one, setSimdIntFrom3I(60, -41, 54)));
#if GMX_SIMD_HAVE_DOUBLE && GMX_DOUBLE
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(pow(2.0, 587.0), pow(2.0, -462.0), pow(2.0, 672.0)),
                            ldexp<MathOptimization::Unsafe>(one, setSimdIntFrom3I(587, -462, 672)));
#endif
    // The default safe version must be able to handle very negative arguments too
    GMX_EXPECT_SIMD_REAL_EQ(setZero(), ldexp(one, setSimdIntFrom3I(-2000, -1000000, -1000000000)));
}

/*
 * We do extensive 1/sqrt(x) and 1/x accuracy testing in the math module, so
 * we just make sure the lookup instructions appear to work here
 */

TEST_F(SimdFloatingpointTest, rsqrt)
{
    SimdReal        x                  = setSimdRealFrom3R(4.0, M_PI, 1234567890.0);
    SimdReal        ref                = setSimdRealFrom3R(0.5, 1.0/std::sqrt(M_PI), 1.0/std::sqrt(1234567890.0));
    int             shiftbits          = std::numeric_limits<real>::digits-GMX_SIMD_RSQRT_BITS;

    if (shiftbits < 0)
    {
        shiftbits = 0;
    }

    /* Set the allowed ulp error as 2 to the power of the number of bits in
     * the mantissa that do not have to be correct after the table lookup.
     */
    setUlpTol(1LL << shiftbits);
    GMX_EXPECT_SIMD_REAL_NEAR(ref, rsqrt(x));
}

TEST_F(SimdFloatingpointTest, maskzRsqrt)
{
    SimdReal        x                  = setSimdRealFrom3R(M_PI, -4.0, 0.0);
    // simdCmpLe is tested separately further down
    SimdBool        m                  = setZero() < x;
    SimdReal        ref                = setSimdRealFrom3R(1.0/std::sqrt(M_PI), 0.0, 0.0);
    int             shiftbits          = std::numeric_limits<real>::digits-GMX_SIMD_RSQRT_BITS;

    if (shiftbits < 0)
    {
        shiftbits = 0;
    }

    /* Set the allowed ulp error as 2 to the power of the number of bits in
     * the mantissa that do not have to be correct after the table lookup.
     */
    setUlpTol(1LL << shiftbits);
    GMX_EXPECT_SIMD_REAL_NEAR(ref, maskzRsqrt(x, m));
}

TEST_F(SimdFloatingpointTest, rcp)
{
    SimdReal        x                  = setSimdRealFrom3R(4.0, M_PI, 1234567890.0);
    SimdReal        ref                = setSimdRealFrom3R(0.25, 1.0/M_PI, 1.0/1234567890.0);
    int             shiftbits          = std::numeric_limits<real>::digits-GMX_SIMD_RCP_BITS;

    if (shiftbits < 0)
    {
        shiftbits = 0;
    }

    /* Set the allowed ulp error as 2 to the power of the number of bits in
     * the mantissa that do not have to be correct after the table lookup.
     */
    setUlpTol(1LL << shiftbits);
    GMX_EXPECT_SIMD_REAL_NEAR(ref, rcp(x));
}

TEST_F(SimdFloatingpointTest, maskzRcp)
{
    SimdReal        x                  = setSimdRealFrom3R(M_PI, 0.0, -1234567890.0);
    SimdBool        m                  = (x != setZero());
    SimdReal        ref                = setSimdRealFrom3R(1.0/M_PI, 0.0, -1.0/1234567890.0);
    int             shiftbits          = std::numeric_limits<real>::digits-GMX_SIMD_RCP_BITS;

    if (shiftbits < 0)
    {
        shiftbits = 0;
    }

    /* Set the allowed ulp error as 2 to the power of the number of bits in
     * the mantissa that do not have to be correct after the table lookup.
     */
    setUlpTol(1LL << shiftbits);
    GMX_EXPECT_SIMD_REAL_NEAR(ref, maskzRcp(x, m));
}

TEST_F(SimdFloatingpointTest, cmpEqAndSelectByMask)
{
    SimdBool eq   = rSimd_c4c6c8 == rSimd_c6c7c8;
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(0, 0, c2), selectByMask(rSimd_c0c1c2, eq));
}

TEST_F(SimdFloatingpointTest, selectByNotMask)
{
    SimdBool eq   = rSimd_c4c6c8 == rSimd_c6c7c8;
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(c0, c1, 0), selectByNotMask(rSimd_c0c1c2, eq));
}

TEST_F(SimdFloatingpointTest, cmpNe)
{
    SimdBool eq   = rSimd_c4c6c8 != rSimd_c6c7c8;
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(c0, c1, 0), selectByMask(rSimd_c0c1c2, eq));
}

TEST_F(SimdFloatingpointTest, cmpLe)
{
    SimdBool le   = rSimd_c4c6c8 <= rSimd_c6c7c8;
    GMX_EXPECT_SIMD_REAL_EQ(rSimd_c0c1c2, selectByMask(rSimd_c0c1c2, le));
}

TEST_F(SimdFloatingpointTest, cmpLt)
{
    SimdBool lt   = rSimd_c4c6c8 < rSimd_c6c7c8;
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(c0, c1, 0), selectByMask(rSimd_c0c1c2, lt));
}

#if GMX_SIMD_HAVE_INT32_LOGICAL || GMX_SIMD_HAVE_LOGICAL
TEST_F(SimdFloatingpointTest, testBits)
{
    SimdBool eq   = testBits(setSimdRealFrom3R(c1, 0, c1));
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(c0, 0, c2), selectByMask(rSimd_c0c1c2, eq));

    // Test if we detect only the sign bit being set
    eq            = testBits(setSimdRealFrom1R(GMX_REAL_NEGZERO));
    GMX_EXPECT_SIMD_REAL_EQ(rSimd_c0c1c2, selectByMask(rSimd_c0c1c2, eq));
}
#endif

TEST_F(SimdFloatingpointTest, andB)
{
    SimdBool eq   = rSimd_c4c6c8 == rSimd_c6c7c8;
    SimdBool le   = rSimd_c4c6c8 <= rSimd_c6c7c8;
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(0, 0, c2), selectByMask(rSimd_c0c1c2, (eq && le)));
}

TEST_F(SimdFloatingpointTest, orB)
{
    SimdBool eq   = rSimd_c4c6c8 == rSimd_c6c7c8;
    SimdBool lt   = rSimd_c4c6c8  < rSimd_c6c7c8;
    GMX_EXPECT_SIMD_REAL_EQ(rSimd_c0c1c2, selectByMask(rSimd_c0c1c2, (eq || lt)));
}

TEST_F(SimdFloatingpointTest, anyTrueB)
{
    alignas(GMX_SIMD_ALIGNMENT) std::array<real, GMX_SIMD_REAL_WIDTH> mem {};

    // Test the false case
    EXPECT_FALSE(anyTrue(setZero() < load<SimdReal>(mem.data())));

    // Test each bit (these should all be true)
    for (int i = 0; i < GMX_SIMD_REAL_WIDTH; i++)
    {
        mem.fill(0.0);
        mem[i] = 1.0;
        EXPECT_TRUE(anyTrue(setZero() < load<SimdReal>(mem.data()))) << "Not detecting true in element " << i;
    }
}

TEST_F(SimdFloatingpointTest, blend)
{
    SimdBool lt   = rSimd_c4c6c8 < rSimd_c6c7c8;
    GMX_EXPECT_SIMD_REAL_EQ(setSimdRealFrom3R(c3, c4, c2), blend(rSimd_c0c1c2, rSimd_c3c4c5, lt));
}

TEST_F(SimdFloatingpointTest, reduce)
{
    // The horizontal sum of the SIMD variable depends on the width, so
    // simply store it an extra time and calculate what the sum should be
    std::vector<real> v   = simdReal2Vector(rSimd_c3c4c5);
    real              sum = 0.0;

    for (int i = 0; i < GMX_SIMD_REAL_WIDTH; i++)
    {
        sum += v[i];
    }

    EXPECT_REAL_EQ_TOL(sum, reduce(rSimd_c3c4c5), defaultRealTolerance() );
}

#endif      // GMX_SIMD_HAVE_REAL

#if GMX_SIMD_HAVE_FLOAT && GMX_SIMD_HAVE_DOUBLE
TEST_F(SimdFloatingpointTest, cvtFloat2Double)
{
    alignas(GMX_SIMD_ALIGNMENT) float   f[GMX_SIMD_FLOAT_WIDTH];
    alignas(GMX_SIMD_ALIGNMENT) double  d[GMX_SIMD_FLOAT_WIDTH];  // Yes, double array length should be same as float

    int                               i;
    SimdFloat                         vf;
    SimdDouble                        vd0;
    FloatingPointTolerance            tolerance(defaultRealTolerance());

    for (i = 0; i < GMX_SIMD_FLOAT_WIDTH; i++)
    {
        // Scale by 1+100*eps to use low bits too.
        // Due to the conversions we want to avoid being too sensitive to fluctuations in last bit
        f[i] = i * (1.0 + 100*GMX_FLOAT_EPS);
    }

    vf = load<SimdFloat>(f);
#if (GMX_SIMD_FLOAT_WIDTH == 2*GMX_SIMD_DOUBLE_WIDTH)
    SimdDouble vd1;
    cvtF2DD(vf, &vd0, &vd1);
    store(d + GMX_SIMD_DOUBLE_WIDTH, vd1); // Store upper part halfway through array
#elif (GMX_SIMD_FLOAT_WIDTH == GMX_SIMD_DOUBLE_WIDTH)
    vd0 = cvtF2D(vf);
#else
#    error Width of float SIMD must either be identical to double, or twice the width.
#endif
    store(d, vd0); // store lower (or whole) part from start of vector

    for (i = 0; i < GMX_SIMD_FLOAT_WIDTH; i++)
    {
        EXPECT_REAL_EQ_TOL(f[i], d[i], tolerance);
    }
}

TEST_F(SimdFloatingpointTest, cvtDouble2Float)
{
    alignas(GMX_SIMD_ALIGNMENT) float     f[GMX_SIMD_FLOAT_WIDTH];
    alignas(GMX_SIMD_ALIGNMENT) double    d[GMX_SIMD_FLOAT_WIDTH];  // Yes, double array length should be same as float
    int                               i;
    SimdFloat                         vf;
    SimdDouble                        vd0;
    FloatingPointTolerance            tolerance(defaultRealTolerance());

    // This fills elements for pd1 too when double width is 2*single width
    for (i = 0; i < GMX_SIMD_FLOAT_WIDTH; i++)
    {
        // Scale by 1+eps to use low bits too.
        // Due to the conversions we want to avoid being too sensitive to fluctuations in last bit
        d[i] = i * (1.0 + 100*GMX_FLOAT_EPS);
    }

    vd0 = load<SimdDouble>(d);
#if (GMX_SIMD_FLOAT_WIDTH == 2*GMX_SIMD_DOUBLE_WIDTH)
    SimdDouble vd1 = load<SimdDouble>(d + GMX_SIMD_DOUBLE_WIDTH); // load upper half of data
    vf = cvtDD2F(vd0, vd1);
#elif (GMX_SIMD_FLOAT_WIDTH == GMX_SIMD_DOUBLE_WIDTH)
    vf = cvtD2F(vd0);
#else
#    error Width of float SIMD must either be identical to double, or twice the width.
#endif
    store(f, vf);

    // This will check elements in pd1 too when double width is 2*single width
    for (i = 0; i < GMX_SIMD_FLOAT_WIDTH; i++)
    {
        EXPECT_FLOAT_EQ_TOL(d[i], f[i], tolerance);
    }
}
#endif      // GMX_SIMD_HAVE_FLOAT && GMX_SIMD_HAVE_DOUBLE

/*! \} */
/*! \endcond */

}      // namespace
}      // namespace test
}      // namespace gmx

#endif // GMX_SIMD