/* * This file is part of the GROMACS molecular simulation package. * * Copyright (c) 2018,2019,2020, 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. * * GROMACS is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU * Lesser General Public License for more details. * * You should have received a copy of the GNU Lesser General Public * License along with GROMACS; if not, see * http://www.gnu.org/licenses, or write to the Free Software Foundation, * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. * * If you want to redistribute modifications to GROMACS, please * consider that scientific software is very special. Version * control is crucial - bugs must be traceable. We will be happy to * consider code for inclusion in the official distribution, but * derived work must not be called official GROMACS. Details are found * in the README & COPYING files - if they are missing, get the * official version at http://www.gromacs.org. * * To help us fund GROMACS development, we humbly ask that you cite * the research papers on the package. Check out http://www.gromacs.org. */ #ifndef GMX_EWALD_PME_GPU_CALCULATE_SPLINES_CLH #define GMX_EWALD_PME_GPU_CALCULATE_SPLINES_CLH /*! \internal \file * \brief This file defines the PME OpenCL inline device functions for computing splines. * This closely mirrors pme_gpu_calculate_splines.cuh (which is used in CUDA kernels), except with no templates. * Instead of templated parameters this file expects following defines during compilation: * - order - PME interpolation order; * - atomsPerWarp - number of atoms processed by a warp (fixed for spread and gather kernels to be the same); * - c_skipNeutralAtoms - same as in pme_gpu_constants.h. * * \author Aleksei Iupinov * \ingroup module_ewald */ /*! \internal \brief * Gets a base of the unique index to an element in a spline parameter buffer (theta/dtheta), * which is laid out for GPU spread/gather kernels. The base only corresponds to the atom index within the execution block. * Feed the result into getSplineParamIndex() to get a full index. * TODO: it's likely that both parameters can be just replaced with a single atom index, as they are derived from it. * Do that, verifying that the generated code is not bloated, and/or revise the spline indexing scheme. * Removing warp dependency would also be nice (and would probably coincide with removing atomsPerWarp). * * \param[in] warpIndex Warp index wrt the block. * \param[in] atomWarpIndex Atom index wrt the warp (from 0 to atomsPerWarp - 1). * * \returns Index into theta or dtheta array using GPU layout. */ inline int getSplineParamIndexBase(int warpIndex, int atomWarpIndex) { assert((atomWarpIndex >= 0) && (atomWarpIndex < atomsPerWarp)); const int dimIndex = 0; const int splineIndex = 0; // The zeroes are here to preserve the full index formula for reference return (((splineIndex + order * warpIndex) * DIM + dimIndex) * atomsPerWarp + atomWarpIndex); } /*! \internal \brief * Gets a unique index to an element in a spline parameter buffer (theta/dtheta), * which is laid out for GPU spread/gather kernels. The index is wrt to the execution block, * in range(0, atomsPerBlock * order * DIM). * This function consumes result of getSplineParamIndexBase() and adjusts it for \p dimIndex and \p splineIndex. * * \param[in] paramIndexBase Must be result of getSplineParamIndexBase(). * \param[in] dimIndex Dimension index (from 0 to 2) * \param[in] splineIndex Spline contribution index (from 0 to \p order - 1) * * \returns Index into theta or dtheta array using GPU layout. */ inline int getSplineParamIndex(int paramIndexBase, int dimIndex, int splineIndex) { assert((dimIndex >= XX) && (dimIndex < DIM)); assert((splineIndex >= 0) && (splineIndex < order)); return (paramIndexBase + (splineIndex * DIM + dimIndex) * atomsPerWarp); } /*! \brief * A function for optionally skipping neutral charges, depending on c_skipNeutralAtoms. * * \param[in] coefficient The atom charge/coefficient. * \returns Non-0 if atom should be processed, 0 otherwise. */ inline int pme_gpu_check_atom_charge(const float coefficient) { assert(isfinite(coefficient)); return c_skipNeutralAtoms ? (coefficient != 0.0F) : 1; } #endif