include/nbnxn_cuda_data_mgmt.h

   1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
   2  *
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2012, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14  *
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
  34  */
  35
  36 #ifndef NBNXN_CUDA_DATA_MGMT_H
  37 #define NBNXN_CUDA_DATA_MGMT_H
  38
  39 #include "types/simple.h"
  40 #include "types/interaction_const.h"
  41 #include "types/nbnxn_cuda_types_ext.h"
  42 #include "types/hw_info.h"
  43
  44 #ifdef GMX_GPU
  45 #define FUNC_TERM ;
  46 #define FUNC_QUALIFIER
  47 #else
  48 #define FUNC_TERM {}
  49 #define FUNC_QUALIFIER static
  50 #endif
  51
  52 #ifdef __cplusplus
  53 extern "C" {
  54 #endif
  55
  56 /*! Initializes the data structures related to CUDA nonbonded calculations. */
  57 FUNC_QUALIFIER
  58 void nbnxn_cuda_init(FILE *fplog,
  59                      nbnxn_cuda_ptr_t *p_cu_nb,
  60                      gmx_gpu_info_t *gpu_info, int my_gpu_index,
  61                      /* true of both local and non-local are don on GPU */
  62                      gmx_bool bLocalAndNonlocal) FUNC_TERM
  63
  64 /*! Initializes simulation constant data. */
  65 FUNC_QUALIFIER
  66 void nbnxn_cuda_init_const(nbnxn_cuda_ptr_t p_cu_nb,
  67                            const interaction_const_t *ic,
  68                            const nonbonded_verlet_t *nbv) FUNC_TERM
  69
  70 /*! Initializes pair-list data for GPU, called at every pair search step. */
  71 FUNC_QUALIFIER
  72 void nbnxn_cuda_init_pairlist(nbnxn_cuda_ptr_t cu_nb,
  73                               const nbnxn_pairlist_t *h_nblist,
  74                               int iloc) FUNC_TERM
  75
  76 /*! Initializes atom-data on the GPU, called at every pair search step. */
  77 FUNC_QUALIFIER
  78 void nbnxn_cuda_init_atomdata(nbnxn_cuda_ptr_t cu_nb,
  79                               const nbnxn_atomdata_t *atomdata) FUNC_TERM
  80
  81 /*! \brief Update parameters during PME auto-tuning. */
  82 FUNC_QUALIFIER
  83 void nbnxn_cuda_pmetune_update_param(nbnxn_cuda_ptr_t cu_nb,
  84                                      const interaction_const_t *ic) FUNC_TERM
  85
  86 /*! Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). */
  87 FUNC_QUALIFIER
  88 void nbnxn_cuda_upload_shiftvec(nbnxn_cuda_ptr_t cu_nb,
  89                                 const nbnxn_atomdata_t *nbatom) FUNC_TERM
  90
  91 /*! Clears GPU outputs: nonbonded force, shift force and energy. */
  92 FUNC_QUALIFIER
  93 void nbnxn_cuda_clear_outputs(nbnxn_cuda_ptr_t cu_nb,
  94                               int flags) FUNC_TERM
  95
  96 /*! Frees all GPU resources used for the nonbonded calculations. */
  97 FUNC_QUALIFIER
  98 void nbnxn_cuda_free(FILE *fplog,
  99                      nbnxn_cuda_ptr_t cu_nb) FUNC_TERM
 100
 101 /*! Returns the GPU timings structure or NULL if GPU is not used or timing is off. */
 102 FUNC_QUALIFIER
 103 wallclock_gpu_t * nbnxn_cuda_get_timings(nbnxn_cuda_ptr_t cu_nb)
 104 #ifdef GMX_GPU
 105 ;
 106 #else
 107 { return NULL; }
 108 #endif
 109
 110 /*! Resets nonbonded GPU timings. */
 111 FUNC_QUALIFIER
 112 void nbnxn_cuda_reset_timings(nbnxn_cuda_ptr_t cu_nb) FUNC_TERM
 113
 114 /*! Calculates the minimum size of proximity lists to improve SM load balance
 115     with CUDA non-bonded kernels. */
 116 FUNC_QUALIFIER
 117 int nbnxn_cuda_min_ci_balanced(nbnxn_cuda_ptr_t cu_nb)
 118 #ifdef GMX_GPU
 119 ;
 120 #else
 121 { return -1; }
 122 #endif
 123
 124 #ifdef __cplusplus
 125 }
 126 #endif
 127
 128 #undef FUNC_TERM
 129 #undef FUNC_QUALIFIER
 130
 131 #endif /* NBNXN_CUDA_DATA_MGMT_H */