Remove fallback code for ESPRESSO_BUILD_WITH_SHARED_MEMORY_PARALLELISM disabled

find src/core -name '*.hpp' -o -name '*.cpp' -o -name '*.impl.hpp' | \
    xargs grep -l ESPRESSO_SHARED_MEMORY_PARALLELISM | \
    xargs -I{} unifdef -DESPRESSO_SHARED_MEMORY_PARALLELISM -t {} -o /dev/null

Author: RudolfWeeber

src/core/aosoa_pack.hpp

@@ -21,8 +21,6 @@
 
 #include <config/config.hpp>
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
-
 #include "cell_system/CellStructure.hpp"
 
 #include <Kokkos_Core.hpp>
@@ -119,5 +117,3 @@ struct CellStructure::AoSoA_pack {
 
   bool has_exclusion(std::size_t i) const { return flags(i) == uint8_t{1}; }
 };
-
-#endif // ESPRESSO_SHARED_MEMORY_PARALLELISM

src/core/cell_system/CellStructure.cpp

@@ -51,12 +51,10 @@
 
 #include <boost/mpi/collectives/all_reduce.hpp>
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 #include <Cabana_Core.hpp>
 #include <Cabana_NeighborList.hpp>
 #include <Kokkos_Core.hpp>
 #include <omp.h>
-#endif
 
 #include <algorithm>
 #include <cassert>
@@ -77,14 +75,11 @@
 #include <vector>
 
 CellStructure::~CellStructure() {
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   clear_local_properties();
   // Kokkos handle can only be freed after all Cabana containers have been freed
   m_kokkos_handle.reset();
-#endif
 }
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 void CellStructure::clear_local_properties() {
   m_local_force.reset();
 #ifdef ESPRESSO_ROTATION
@@ -242,8 +237,6 @@ void CellStructure::set_index_map() {
   m_num_local_particles_cached = unique_particles.size();
 }
 
-#endif // ESPRESSO_SHARED_MEMORY_PARALLELISM
-
 CellStructure::CellStructure(BoxGeometry const &box)
     : m_decomposition{std::make_unique<AtomDecomposition>(box)} {}
 
@@ -520,7 +513,6 @@ void CellStructure::update_ghosts_and_resort_particle(unsigned data_parts) {
   }
 }
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 void CellStructure::parallel_for_each_particle_impl(
     std::span<Cell *const> cells, ParticleUnaryOp &f) const {
   if (cells.size() > 1) {
@@ -536,7 +528,6 @@ void CellStructure::parallel_for_each_particle_impl(
         [&](auto part_idx) { f(*(particles.begin() + part_idx)); });
   }
 }
-#endif // ESPRESSO_SHARED_MEMORY_PARALLELISM
 
 bool CellStructure::check_resort_required(
     Utils::Vector3d const &additional_offset) const {

src/core/cell_system/CellStructure.hpp

@@ -62,7 +62,6 @@
 #endif
 
 // forward declarations
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 namespace Kokkos {
 template <class DataType, class... Properties> class View;
 class HostSpace;
@@ -80,7 +79,6 @@ class AoSoA;
 struct KokkosHandle;
 template <class MemorySpace, class ListAlgorithm, class Layout, class BuildTag>
 class CustomVerletList;
-#endif // ESPRESSO_SHARED_MEMORY_PARALLELISM
 
 template <typename Callable>
 concept ParticleCallback = requires(Callable c, Particle &p) {
@@ -168,7 +166,6 @@ struct EuclidianDistance {
  *  be stored in separate structures.
  */
 class CellStructure : public System::Leaf<CellStructure> {
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 public:
   static constexpr auto vector_length = 1;
   struct AoSoA_pack;
@@ -179,7 +176,6 @@ class CellStructure : public System::Leaf<CellStructure> {
   using ListType =
       CustomVerletList<Kokkos::HostSpace, ListAlgorithm, Cabana::VerletLayout2D,
                        Cabana::TeamVectorOpTag>;
-#endif // ESPRESSO_SHARED_MEMORY_PARALLELISM
 
 private:
   /** The local id-to-particle index */
@@ -199,7 +195,6 @@ class CellStructure : public System::Leaf<CellStructure> {
   /** @brief Verlet list skin. */
   double m_verlet_skin = 0.;
   double m_verlet_reuse = 0.;
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   int m_cached_max_local_particle_id = 0;
   std::size_t m_num_local_particles_cached = 0;
   int m_max_id = 0;
@@ -217,7 +212,6 @@ class CellStructure : public System::Leaf<CellStructure> {
   /** The local id-to-index for aosoa data */
   std::vector<Particle *> m_unique_particles;
   std::shared_ptr<KokkosHandle> m_kokkos_handle;
-#endif // ESPRESSO_SHARED_MEMORY_PARALLELISM
 
 public:
   CellStructure(BoxGeometry const &box);
@@ -354,26 +348,18 @@ class CellStructure : public System::Leaf<CellStructure> {
   }
 
   /** @brief whether to use parallel version of @ref for_each_local_particle */
-  bool use_parallel_for_each_local_particle() const {
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
-    return true;
-#else
-    return false;
-#endif
-  }
+  bool use_parallel_for_each_local_particle() const { return true; }
 
   /**
    * @brief Run a kernel on all local particles.
    * The kernel is assumed to be thread-safe.
    */
   void for_each_local_particle(ParticleUnaryOp &&f,
                                bool parallel = true) const {
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
     if (parallel and use_parallel_for_each_local_particle()) {
       parallel_for_each_particle_impl(decomposition().local_cells(), f);
       return;
     }
-#endif
     for (auto &p : local_particles()) {
       f(p);
     }
@@ -403,10 +389,8 @@ class CellStructure : public System::Leaf<CellStructure> {
     return decomposition().particle_to_cell(p);
   }
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   void parallel_for_each_particle_impl(std::span<Cell *const> cells,
                                        ParticleUnaryOp &f) const;
-#endif
 
 public:
   /**
@@ -456,14 +440,12 @@ class CellStructure : public System::Leaf<CellStructure> {
    * this node, or -1 if there are no particles on this node.
    */
   int get_max_local_particle_id() const;
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   int get_cached_max_local_particle_id() const {
     return m_cached_max_local_particle_id;
   }
   std::size_t get_num_local_particles_cached() const {
     return m_num_local_particles_cached;
   }
-#endif
 
   /**
    * @brief Remove all particles from the cell system.
@@ -728,7 +710,6 @@ class CellStructure : public System::Leaf<CellStructure> {
     }
   }
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 public:
   auto get_max_id() const { return m_max_id; }
 
@@ -787,7 +768,6 @@ class CellStructure : public System::Leaf<CellStructure> {
   inline void cell_list_loop(auto &&kernel) {
     kernel(m_decomposition->local_cells(), m_decomposition->box());
   }
-#endif
 
 private:
   /** Non-bonded pair loop with verlet lists.

src/core/cell_system/particle_enumeration.hpp

@@ -24,9 +24,7 @@
 #include "Cell.hpp"
 #include "CellStructure.hpp"
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 #include <Kokkos_Core.hpp>
-#endif
 
 #include <cstddef>
 #include <numeric>
@@ -43,7 +41,6 @@
 template <typename Kernel>
 inline void enumerate_local_particles(CellStructure const &cs,
                                       Kernel &&kernel) {
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   if (cs.use_parallel_for_each_local_particle()) {
     auto const local_cells = cs.decomposition().local_cells();
 
@@ -66,7 +63,6 @@ inline void enumerate_local_particles(CellStructure const &cs,
         });
     return;
   }
-#endif // ESPRESSO_SHARED_MEMORY_PARALLELISM
   // Sequential fallback
   std::size_t index = 0;
   for (auto &p : cs.local_particles()) {

src/core/collision_detection/CollisionDetection.cpp

@@ -51,9 +51,7 @@ void CollisionDetection::initialize() {
                *m_protocol);
   }
   system.on_short_range_ia_change();
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   system.cell_structure->clear_local_properties();
-#endif
 }
 
 void CollisionDetection::set_protocol(
@@ -66,9 +64,7 @@ void CollisionDetection::unset_protocol() {
   m_protocol = nullptr;
   auto &system = get_system();
   system.on_short_range_ia_change();
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   system.cell_structure->clear_local_properties();
-#endif
 }
 
 } // namespace CollisionDetection

src/core/communication.cpp

@@ -31,11 +31,9 @@
 #include <walberla_bridge/walberla_init.hpp>
 #endif
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 #include <Cabana_Core.hpp>
 #include <Kokkos_Core.hpp>
 #include <omp.h>
-#endif
 
 #include <utils/Vector.hpp>
 #include <utils/mpi/cart_comm.hpp>
@@ -57,19 +55,15 @@
 #include <tuple>
 #include <utility>
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 struct KokkosHandle {
   KokkosHandle() { Kokkos::initialize(); }
   ~KokkosHandle() { Kokkos::finalize(); }
 };
-#endif
 
 boost::mpi::communicator comm_cart;
 Communicator communicator{};
 std::unique_ptr<CommunicationEnvironment> communication_environment{};
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 std::shared_ptr<KokkosHandle> kokkos_handle{};
-#endif
 int this_node = -1;
 
 [[maybe_unused]] static auto get_env_variable(char const *const name) {
@@ -93,12 +87,10 @@ CommunicationEnvironment::CommunicationEnvironment()
 CommunicationEnvironment::CommunicationEnvironment(
     std::shared_ptr<boost::mpi::environment> mpi_env)
     : m_mpi_env{std::move(mpi_env)} {
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   auto const num_threads_env = get_env_variable("OMP_NUM_THREADS");
   if (not num_threads_env or num_threads_env->empty()) {
     omp_set_num_threads(1);
   }
-#endif
 
   m_is_mpi_gpu_aware = false;
 
@@ -140,16 +132,12 @@ CommunicationEnvironment::CommunicationEnvironment(
   fft_on_program_start();
 #endif
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   kokkos_handle = std::make_shared<KokkosHandle>();
-#endif
 }
 
 CommunicationEnvironment::~CommunicationEnvironment() {
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   Kokkos::fence();
   kokkos_handle.reset();
-#endif
 
 #ifdef ESPRESSO_WALBERLA
   walberla::mpi_deinit();

src/core/communication.hpp

@@ -59,10 +59,8 @@
 extern int this_node;
 /** The communicator */
 extern boost::mpi::communicator comm_cart;
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 struct KokkosHandle;
 extern std::shared_ptr<KokkosHandle> kokkos_handle;
-#endif
 
 class CommunicationEnvironment {
   std::shared_ptr<boost::mpi::environment> m_mpi_env;

src/core/custom_verlet_list.hpp

@@ -21,8 +21,6 @@
 
 #include <config/config.hpp>
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
-
 #include <Cabana_VerletList.hpp>
 
 #include <algorithm>
@@ -224,5 +222,3 @@ class Cabana::NeighborList<CustomVerletList<MemorySpace, AlgorithmTag,
     return list.neighbors(particle_index, count);
   }
 };
-
-#endif // ESPRESSO_SHARED_MEMORY_PARALLELISM

src/core/electrostatics/elc.cpp

@@ -39,9 +39,7 @@
 
 #include <utils/math/sqr.hpp>
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
 #include <Kokkos_Core.hpp>
-#endif
 
 #include <boost/mpi/collectives/all_reduce.hpp>
 #include <boost/range/combine.hpp>
@@ -1128,12 +1126,8 @@ void charge_assign(elc_data const &elc, CoulombP3M &solver,
   solver.prepare_fft_mesh(protocol == ChargeProtocol::BOTH or
                           protocol == ChargeProtocol::IMAGE);
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   // multi-threading -> cache sizes must be equal to the number of particles
   auto constexpr include_neutral_particles = true;
-#else
-  auto constexpr include_neutral_particles = false;
-#endif
 
   for (auto zipped : p_q_pos_range) {
     auto const p_q = boost::get<0>(zipped);

src/core/electrostatics/elc.hpp

@@ -116,7 +116,6 @@ struct elc_data {
   /** The space that is finally left. */
   double space_box;
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   /// pairwise contributions from lower and upper layers
   void dielectric_layers_contribution(BoxGeometry const &box_geo,
                                       std::size_t p1, std::size_t p2,
@@ -140,7 +139,6 @@ struct elc_data {
       kernel(q_eff, d);
     }
   }
-#endif // ESPRESSO_SHARED_MEMORY_PARALLELISM
 
   /// pairwise contributions from lower and upper layers
   void dielectric_layers_contribution(BoxGeometry const &box_geo,
@@ -281,7 +279,6 @@ struct ElectrostaticLayerCorrection
         base_solver);
   }
 
-#ifdef ESPRESSO_SHARED_MEMORY_PARALLELISM
   /** @brief Calculate short-range pair energy correction. */
   double pair_energy_correction(std::size_t p1, std::size_t p2, auto &aosoa,
                                 double q1q2) const {
@@ -307,7 +304,6 @@ struct ElectrostaticLayerCorrection
     }
     return energy;
   }
-#endif // ESPRESSO_SHARED_MEMORY_PARALLELISM
 
   /** @brief Calculate short-range pair energy correction. */
   double pair_energy_correction(Utils::Vector3d const &pos1,