src/mdlib/nbnxn_cuda/nbnxn_cuda_types.h

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  35
  36 #ifndef NBNXN_CUDA_TYPES_H
  37 #define NBNXN_CUDA_TYPES_H
  38
  39 #include "types/nbnxn_pairlist.h"
  40 #include "types/nbnxn_cuda_types_ext.h"
  41 #include "../../gmxlib/cuda_tools/cudautils.cuh"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 /*! Types of electrostatics available in the CUDA nonbonded force kernels. */
  48 enum { eelCuEWALD, eelCuEWALD_TWIN, eelCuRF, eelCuCUT, eelCuNR };
  49
  50 enum { eNbnxnCuKDefault, eNbnxnCuKLegacy, eNbnxnCuKOld, eNbnxnCuKNR };
  51
  52 #define NBNXN_KVER_OLD(k)      (k == eNbnxnCuKOld)
  53 #define NBNXN_KVER_LEGACY(k)   (k == eNbnxnCuKLegacy)
  54 #define NBNXN_KVER_DEFAULT(k)  (k == eNbnxnCuKDefault)
  55
  56 /*! Non-bonded kernel versions. */
  57
  58 /* All structs prefixed with "cu_" hold data used in GPU calculations and
  59  * are passed to the kernels, except cu_timers_t. */
  60 typedef struct cu_plist     cu_plist_t;
  61 typedef struct cu_atomdata  cu_atomdata_t;
  62 typedef struct cu_nbparam   cu_nbparam_t;
  63 typedef struct cu_timers    cu_timers_t;
  64 typedef struct nb_staging   nb_staging_t;
  65
  66
  67 /*! Staging area for temporary data. The energies get downloaded here first,
  68  *  before getting added to the CPU-side aggregate values.
  69  */
  70 struct nb_staging
  71 {
  72     float   *e_lj;      /* LJ energy            */
  73     float   *e_el;      /* electrostatic energy */
  74     float3  *fshift;    /* shift forces         */
  75 };
  76
  77 /*! Nonbonded atom data -- both inputs and outputs. */
  78 struct cu_atomdata
  79 {
  80     int     natoms;             /* number of atoms                              */
  81     int     natoms_local;       /* number of local atoms                        */
  82     int     nalloc;             /* allocation size for the atom data (xq, f)    */
  83
  84     float4  *xq;                /* atom coordinates + charges, size natoms      */
  85     float3  *f;                 /* force output array, size natoms              */
  86     /* TODO: try float2 for the energies */
  87     float   *e_lj,              /* LJ energy output, size 1                     */
  88             *e_el;              /* Electrostatics energy input, size 1          */
  89
  90     float3  *fshift;            /* shift forces                                 */
  91
  92     int     ntypes;             /* number of atom types                         */
  93     int     *atom_types;        /* atom type indices, size natoms               */
  94
  95     float3  *shift_vec;         /* shifts                                       */
  96     bool    bShiftVecUploaded;  /* true if the shift vector has been uploaded   */
  97 };
  98
  99 /*! Parameters required for the CUDA nonbonded calculations. */
 100 struct cu_nbparam
 101 {
 102     int     eeltype;        /* type of electrostatics                       */
 103
 104     float   epsfac;         /* charge multiplication factor                 */
 105     float   c_rf, two_k_rf; /* Reaction-Field constants                     */
 106     float   ewald_beta;     /* Ewald/PME parameter                          */
 107     float   sh_ewald;       /* Ewald/PME  correction term                   */
 108     float   rvdw_sq;        /* VdW cut-off                                  */
 109     float   rcoulomb_sq;    /* Coulomb cut-off                              */
 110     float   rlist_sq;       /* pair-list cut-off                            */
 111     float   sh_invrc6;      /* LJ potential correction term                 */
 112
 113     float   *nbfp;          /* nonbonded parameter table with C6/C12 pairs  */
 114
 115     /* Ewald Coulomb force table */
 116     int     coulomb_tab_size;
 117     float   coulomb_tab_scale;
 118     float   *coulomb_tab;
 119 };
 120
 121 /*! Pair list data */
 122 struct cu_plist
 123 {
 124     int             na_c;       /* number of atoms per cluster                  */
 125
 126     int             nsci;       /* size of sci, # of i clusters in the list     */
 127     int             sci_nalloc; /* allocation size of sci                       */
 128     nbnxn_sci_t     *sci;       /* list of i-cluster ("super-clusters")         */
 129
 130     int             ncj4;       /* total # of 4*j clusters                      */
 131     int             cj4_nalloc; /* allocation size of cj4                       */
 132     nbnxn_cj4_t     *cj4;       /* 4*j cluster list, contains j cluster number
 133                                    and index into the i cluster list            */
 134     nbnxn_excl_t    *excl;      /* atom interaction bits                        */
 135     int             nexcl;      /* count for excl                               */
 136     int             excl_nalloc;/* allocation size of excl                      */
 137
 138     bool            bDoPrune;   /* true if pair-list pruning needs to be
 139                                    done during the  current step                */
 140 };
 141
 142 /* CUDA events used for timing GPU kernels and H2D/D2H transfers.
 143  * The two-sized arrays hold the local and non-local values and should always
 144  * be indexed with eintLocal/eintNonlocal.
 145  */
 146 struct cu_timers
 147 {
 148     cudaEvent_t start_atdat, stop_atdat;         /* atom data transfer (every PS step)      */
 149     cudaEvent_t start_nb_h2d[2], stop_nb_h2d[2]; /* x/q H2D transfer (every step)           */
 150     cudaEvent_t start_nb_d2h[2], stop_nb_d2h[2]; /* f D2H transfer (every step)             */
 151     cudaEvent_t start_pl_h2d[2], stop_pl_h2d[2]; /* pair-list H2D transfer (every PS step)  */
 152     cudaEvent_t start_nb_k[2], stop_nb_k[2];     /* non-bonded kernels (every step)         */
 153 };
 154
 155 /* Main data structure for CUDA nonbonded force calculations. */
 156 struct nbnxn_cuda
 157 {
 158     cuda_dev_info_t *dev_info;      /* CUDA device information                              */
 159     int             kernel_ver;     /* The version of the kernel to be executed on the
 160                                        device in use, possible values: eNbnxnCuK*           */
 161     bool            bUseTwoStreams; /* true if doing both local/non-local NB work on GPU    */
 162     bool            bUseStreamSync; /* true if the standard cudaStreamSynchronize is used
 163                                        and not memory polling-based waiting                 */
 164     cu_atomdata_t   *atdat;         /* atom data                                            */
 165     cu_nbparam_t    *nbparam;       /* parameters required for the non-bonded calc.         */
 166     cu_plist_t      *plist[2];      /* pair-list data structures (local and non-local)      */
 167     nb_staging_t    nbst;           /* staging area where fshift/energies get downloaded    */
 168
 169     cudaStream_t    stream[2];      /* local and non-local GPU streams                      */
 170
 171     /* events used for synchronization */
 172     cudaEvent_t    nonlocal_done, misc_ops_done;
 173
 174     /* NOTE: With current CUDA versions (<=5.0) timing doesn't work with multiple
 175      * concurrent streams, so we won't time if both l/nl work is done on GPUs.
 176      * Timer init/uninit is still done even with timing off so only the condition
 177      * setting bDoTime needs to be change if this CUDA "feature" gets fixed. */
 178     bool            bDoTime;        /* True if event-based timing is enabled.               */
 179     cu_timers_t     *timers;        /* CUDA event-based timers.                             */
 180     wallclock_gpu_t *timings;       /* Timing data.                                         */
 181 };
 182
 183 #ifdef __cplusplus
 184 }
 185 #endif
 186
 187 #endif  /* NBNXN_CUDA_TYPES_H */