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38 * \brief Declares the PairSearch class and helper structs
40 * The PairSearch class holds the domain setup, the search grids
41 * and helper object for the pair search. It manages the search work.
42 * The actual gridding and pairlist generation is performeed by the
43 * GridSet/Grid and PairlistSet/Pairlist classes, respectively.
45 * \author Berk Hess <hess@kth.se>
47 * \ingroup module_nbnxm
50 #ifndef GMX_NBNXM_PAIRSEARCH_H
51 #define GMX_NBNXM_PAIRSEARCH_H
56 #include "gromacs/domdec/domdec.h"
57 #include "gromacs/math/vectypes.h"
58 #include "gromacs/nbnxm/atomdata.h"
59 #include "gromacs/nbnxm/pairlist.h"
60 #include "gromacs/timing/cyclecounter.h"
61 #include "gromacs/utility/alignedallocator.h"
62 #include "gromacs/utility/arrayref.h"
63 #include "gromacs/utility/real.h"
67 struct gmx_domdec_zones_t;
70 /*! \brief Convenience declaration for an std::vector with aligned memory */
72 using AlignedVector = std::vector < T, gmx::AlignedAllocator < T>>;
75 /* Local cycle count struct for profiling */
81 start_ = gmx_cycles_read();
86 cycles_ += gmx_cycles_read() - start_;
95 double averageMCycles() const
99 return static_cast<double>(cycles_)*1e-6/count_;
109 gmx_cycles_t cycles_ = 0;
110 gmx_cycles_t start_ = 0;
113 //! Local cycle count enum for profiling different parts of search
115 enbsCCgrid, enbsCCsearch, enbsCCcombine, enbsCCnr
119 * \brief Struct for collecting detailed cycle counts for the search
121 struct SearchCycleCounting
123 //! Start a pair search cycle counter
124 void start(const int enbsCC)
129 //! Stop a pair search cycle counter
130 void stop(const int enbsCC)
135 //! Print the cycle counts to \p fp
136 void printCycles(FILE *fp,
137 gmx::ArrayRef<const PairsearchWork> work) const;
139 //! Tells whether we record cycles
140 bool recordCycles_ = false;
141 //! The number of times pairsearching has been performed, local+non-local count as 1
142 int searchCount_ = 0;
143 //! The set of cycle counters
144 nbnxn_cycle_t cc_[enbsCCnr];
147 // TODO: Move nbnxn_search_work_t definition to its own file
149 /* Thread-local work struct, contains working data for Grid */
150 struct PairsearchWork
156 gmx_cache_protect_t cp0; /* Buffer to avoid cache polution */
158 std::vector<int> sortBuffer; /* Temporary buffer for sorting atoms within a grid column */
160 nbnxn_buffer_flags_t buffer_flags; /* Flags for force buffer access */
162 int ndistc; /* Number of distance checks for flop counting */
165 std::unique_ptr<t_nblist> nbl_fep; /* Temporary FEP list for load balancing */
167 nbnxn_cycle_t cycleCounter; /* Counter for thread-local cycles */
169 gmx_cache_protect_t cp1; /* Buffer to avoid cache polution */
172 /* Main pair-search struct, contains the grid(s), not the pair-list(s) */
176 //! Puts the atoms in \p ddZone on the grid and copies the coordinates to \p nbat
177 void putOnGrid(const matrix box,
179 const rvec lowerCorner,
180 const rvec upperCorner,
181 const gmx::UpdateGroupsCog *updateGroupsCog,
186 gmx::ArrayRef<const gmx::RVec> x,
189 nbnxn_atomdata_t *nbat)
191 cycleCounting_.start(enbsCCgrid);
193 gridSet_.putOnGrid(box, ddZone, lowerCorner, upperCorner,
194 updateGroupsCog, atomStart, atomEnd, atomDensity,
195 atinfo, x, numAtomsMoved, move, nbat);
197 cycleCounting_.stop(enbsCCgrid);
200 /* \brief Constructor
202 * \param[in] ePBC The periodic boundary conditions
203 * \param[in] numDDCells The number of domain decomposition cells per dimension, without DD nullptr should be passed
204 * \param[in] zones The domain decomposition zone setup, without DD nullptr should be passed
205 * \param[in] haveFep Tells whether non-bonded interactions are perturbed
206 * \param[in] maxNumThreads The maximum number of threads used in the search
209 const ivec *numDDCells,
210 const gmx_domdec_zones_t *zones,
211 PairlistType pairlistType,
215 //! Sets the order of the local atoms to the order grid atom ordering
216 void setLocalAtomOrder()
218 gridSet_.setLocalAtomOrder();
221 //! Returns the set of search grids
222 const Nbnxm::GridSet &gridSet() const
227 //! Returns the list of thread-local work objects
228 gmx::ArrayRef<const PairsearchWork> work() const
233 //! Returns the list of thread-local work objects
234 gmx::ArrayRef<PairsearchWork> work()
240 //! The set of search grids
241 Nbnxm::GridSet gridSet_;
242 //! Work objects, one entry for each thread
243 std::vector<PairsearchWork> work_;
246 //! Cycle counting for measuring components of the search
247 SearchCycleCounting cycleCounting_;