EKFFT.hpp

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/*
 * Copyright (C) 2022-2026 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/>.
 */
 
#pragma once
 
#include <config/config.hpp>
 
#ifdef ESPRESSO_WALBERLA_FFT
 
#include "EKPoissonSolver.hpp"
 
#include "LatticeWalberla.hpp"
 
#include "core/MpiCallbacks.hpp"
#include "core/communication.hpp"
 
#include <walberla_bridge/electrokinetics/ek_walberla_init.hpp>
#include <walberla_bridge/utils/ResourceManager.hpp>
 
#include <script_interface/ScriptInterface.hpp>
#include <script_interface/auto_parameters/AutoParameters.hpp>
#include <script_interface/code_info/CodeInfo.hpp>
 
#include <instrumentation/fe_trap.hpp>
 
#include <utils/math/int_pow.hpp>
 
#include <memory>
#include <string>
#include <vector>
 
namespace ScriptInterface::walberla {
 
class EKFFT : public EKPoissonSolver {
protected:
  std::unique_ptr<ResourceManager> m_resources_lock;
  double m_conv_permittivity;
  bool m_gpu;
  bool m_single_precision;
 
protected:
  void make_instance(VariantMap const &args) override {
    // unit conversions
    auto const agrid = get_value<double>(m_lattice->get_parameter("agrid"));
    auto const tau = get_value<double>(args, "tau");
    m_tau = tau;
    m_conv_permittivity = Utils::int_pow<3>(agrid) / Utils::int_pow<2>(tau);
    set_potential_conversion(agrid, tau);
    auto const permittivity =
        get_value<double>(args, "permittivity") * m_conv_permittivity;
    auto *make_new_instance = &::walberla::new_ek_poisson_fft;
    if (m_gpu) {
      std::vector<std::string> required_features;
      required_features.emplace_back("CUDA");
      CodeInfo::check_features(required_features);
#ifdef ESPRESSO_CUDA
      make_new_instance = &::walberla::new_ek_poisson_fft_cuda;
#endif
    }
    m_instance = make_new_instance(m_lattice->lattice(), permittivity,
                                   m_single_precision);
    {
#ifdef ESPRESSO_FPE
      // cuFFT builds device kernels using CUDA-JIT
      // (https://docs.nvidia.com/cuda/archive/13.1.1/cufft/#plan-initialization-time)
      // please note this operation is not guaranteed to succeed for all
      // mesh sizes, and in rare cases, it can send the SIGFPE signal
      auto const trap_pause = fe_trap::make_shared_pause_scoped();
#endif
      auto const use_gpu_aware =
          m_gpu and ::communication_environment->is_mpi_gpu_aware();
      m_instance->setup_fft(use_gpu_aware);
    }
  }
 
public:
  void do_construct(VariantMap const &args) override {
    m_gpu = get_value_or<bool>(args, "gpu", false);
    m_single_precision = get_value_or<bool>(args, "single_precision", m_gpu);
    m_lattice = get_value<decltype(m_lattice)>(args, "lattice");
    m_vtk_writers =
        get_value_or<decltype(m_vtk_writers)>(args, "vtk_writers", {});
    make_instance(args), m_resources_lock = std::make_unique<ResourceManager>();
    // MPI communicator is needed to destroy the FFT plans
    m_resources_lock->acquire_lock(::communication_environment->get_mpi_env());
    for (auto &vtk : m_vtk_writers) {
      vtk->attach_to_lattice(m_instance, get_lattice_to_md_units_conversion());
    }
  }
 
  EKFFT() {
    add_parameters({
        {"tau", AutoParameter::read_only, [this]() { return m_tau; }},
        {"permittivity",
         [this](Variant const &v) {
           m_instance->set_permittivity(get_value<double>(v) *
                                        m_conv_permittivity);
         },
         [this]() {
           return m_instance->get_permittivity() / m_conv_permittivity;
         }},
        {"single_precision", AutoParameter::read_only,
         [this]() { return m_single_precision; }},
        {"gpu", AutoParameter::read_only, [this]() { return m_gpu; }},
        {"lattice", AutoParameter::read_only, [this]() { return m_lattice; }},
        {"shape", AutoParameter::read_only,
         [this]() { return m_instance->get_lattice().get_grid_dimensions(); }},
        {"vtk_writers", AutoParameter::read_only,
         [this]() { return serialize_vtk_writers(); }},
    });
  }
 
  ~EKFFT() override {
    m_lattice.reset();
    m_instance.reset();
    m_resources_lock.reset();
  }
 
  [[nodiscard]] std::shared_ptr<::walberla::PoissonSolver>
  get_instance() const noexcept override {
    return m_instance;
  }
};
 
} // namespace ScriptInterface::walberla
 
#endif // ESPRESSO_WALBERLA_FFT