p3m_gpu_error_cuda.cu

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/*
 * Copyright (C) 2015-2026 The ESPResSo project
 *
 * This file is part of ESPResSo.
 *
 * ESPResSo is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * ESPResSo 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 General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program.  If not, see <http://www.gnu.org/licenses/>.
 */
/** @file
 *
 *  P3M electrostatics on GPU.
 *
 *  The corresponding header file is p3m_gpu_error.hpp.
 */
 
#include "p3m/math.hpp"
#include "p3m_gpu_error.hpp"
 
#include "cuda/utils.cuh"
 
#include <utils/math/int_pow.hpp>
#include <utils/math/sqr.hpp>
 
#include <thrust/device_vector.h>
#include <thrust/reduce.h>
 
#include <cuda.h>
 
#include <algorithm>
#include <cstddef>
#include <numbers>
 
#if defined(OMPI_MPI_H) || defined(_MPI_H)
#error CU-file includes mpi.h! This should not happen!
#endif
 
template <int cao>
__global__ void p3m_k_space_error_gpu_kernel_ik(int3 mesh, double3 meshi,
                                                double alpha_L, double *he_q) {
  using Utils::int_pow;
  using Utils::sqr;
 
  const int nx =
      -mesh.x / 2 + static_cast<int>(blockDim.x * blockIdx.x + threadIdx.x);
  const int ny =
      -mesh.y / 2 + static_cast<int>(blockDim.y * blockIdx.y + threadIdx.y);
  const int nz =
      -mesh.z / 2 + static_cast<int>(blockDim.z * blockIdx.z + threadIdx.z);
 
  if ((nx >= mesh.x / 2) || (ny >= mesh.y / 2) || (nz >= mesh.z / 2))
    return;
 
  const int lind = (nx + mesh.x / 2) * mesh.y * mesh.z +
                   (ny + mesh.y / 2) * mesh.z + (nz + mesh.z / 2);
 
  if ((nx != 0) || (ny != 0) || (nz != 0)) {
    const double alpha_L_i = 1. / alpha_L;
    const double n2 = sqr(nx) + sqr(ny) + sqr(nz);
    const double cs = math::analytic_cotangent_sum<cao>(nz, meshi.z) *
                      math::analytic_cotangent_sum<cao>(nx, meshi.x) *
                      math::analytic_cotangent_sum<cao>(ny, meshi.y);
    const double ex = exp(-sqr(std::numbers::pi * alpha_L_i) * n2);
    const double ex2 = sqr(ex);
    const double U2 =
        int_pow<2 * cao>(math::sinc(meshi.x * nx) * math::sinc(meshi.y * ny) *
                         math::sinc(meshi.z * nz));
    auto const alias1 = ex2 / n2;
    auto const d = alias1 - sqr(U2 * ex / cs) / n2;
 
    if (d > 0. and (d / alias1 > round_error_prec))
      he_q[lind] = d;
  } else {
    he_q[lind] = 0.;
  }
}
 
double p3m_k_space_error_gpu(double prefactor, const int *mesh, int cao,
                             int npart, double sum_q2, double alpha_L,
                             const double *box) {
  static thrust::device_vector<double> he_q;
  he_q.resize(static_cast<unsigned>(mesh[0] * mesh[1] * mesh[2]));
 
  dim3 grid(std::max<unsigned>(1u, static_cast<unsigned>(mesh[0] / 8 + 1)),
            std::max<unsigned>(1u, static_cast<unsigned>(mesh[1] / 8 + 1)),
            std::max<unsigned>(1u, static_cast<unsigned>(mesh[2] / 8 + 1)));
 
  dim3 block(8, 8, 8);
 
  int3 mesh3;
  mesh3.x = mesh[0];
  mesh3.y = mesh[1];
  mesh3.z = mesh[2];
 
  double3 meshi;
  meshi.x = 1. / mesh[0];
  meshi.y = 1. / mesh[1];
  meshi.z = 1. / mesh[2];
 
  switch (cao) {
  case 1:
    KERNELCALL(p3m_k_space_error_gpu_kernel_ik<1>, grid, block, mesh3, meshi,
               alpha_L, thrust::raw_pointer_cast(he_q.data()));
    break;
  case 2:
    KERNELCALL(p3m_k_space_error_gpu_kernel_ik<2>, grid, block, mesh3, meshi,
               alpha_L, thrust::raw_pointer_cast(he_q.data()));
    break;
  case 3:
    KERNELCALL(p3m_k_space_error_gpu_kernel_ik<3>, grid, block, mesh3, meshi,
               alpha_L, thrust::raw_pointer_cast(he_q.data()));
    break;
  case 4:
    KERNELCALL(p3m_k_space_error_gpu_kernel_ik<4>, grid, block, mesh3, meshi,
               alpha_L, thrust::raw_pointer_cast(he_q.data()));
    break;
  case 5:
    KERNELCALL(p3m_k_space_error_gpu_kernel_ik<5>, grid, block, mesh3, meshi,
               alpha_L, thrust::raw_pointer_cast(he_q.data()));
    break;
  case 6:
    KERNELCALL(p3m_k_space_error_gpu_kernel_ik<6>, grid, block, mesh3, meshi,
               alpha_L, thrust::raw_pointer_cast(he_q.data()));
    break;
  case 7:
    KERNELCALL(p3m_k_space_error_gpu_kernel_ik<7>, grid, block, mesh3, meshi,
               alpha_L, thrust::raw_pointer_cast(he_q.data()));
    break;
  }
 
  auto const he_q_final = thrust::reduce(he_q.begin(), he_q.end());
 
  return 2. * prefactor * sum_q2 * sqrt(he_q_final / npart) / (box[1] * box[2]);
}