src/gromacs/ewald/pme_pp.h

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  35 /*! \internal \file
  36  *
  37  * \brief This file contains function declarations necessary for
  38  * mananging the PP side of PME-only ranks.
  39  *
  40  * \author Berk Hess <hess@kth.se>
  41  * \author Mark Abraham <mark.j.abraham@gmail.com>
  42  * \ingroup module_ewald
  43  */
  44
  45 #ifndef GMX_EWALD_PME_PP_H
  46 #define GMX_EWALD_PME_PP_H
  47
  48 #include "gromacs/math/vectypes.h"
  49
  50 struct gmx_wallcycle;
  51 struct interaction_const_t;
  52 struct t_commrec;
  53 struct t_forcerec;
  54
  55 class GpuEventSynchronizer;
  56
  57 namespace gmx
  58 {
  59 class ForceWithVirial;
  60 class PmePpCommGpu;
  61 template<typename>
  62 class ArrayRef;
  63 } // namespace gmx
  64
  65 /*! \brief Send the charges and maxshift to out PME-only node. */
  66 void gmx_pme_send_parameters(const t_commrec*           cr,
  67                              const interaction_const_t& interactionConst,
  68                              bool                       bFreeEnergy_q,
  69                              bool                       bFreeEnergy_lj,
  70                              gmx::ArrayRef<const real>  chargeA,
  71                              gmx::ArrayRef<const real>  chargeB,
  72                              gmx::ArrayRef<const real>  sqrt_c6A,
  73                              gmx::ArrayRef<const real>  sqrt_c6B,
  74                              gmx::ArrayRef<const real>  sigmaA,
  75                              gmx::ArrayRef<const real>  sigmaB,
  76                              int                        maxshift_x,
  77                              int                        maxshift_y);
  78
  79 /*! \brief Send the coordinates to our PME-only node and request a PME calculation */
  80 void gmx_pme_send_coordinates(t_forcerec*                    fr,
  81                               const t_commrec*               cr,
  82                               const matrix                   box,
  83                               gmx::ArrayRef<const gmx::RVec> x,
  84                               real                           lambda_q,
  85                               real                           lambda_lj,
  86                               bool                           computeEnergyAndVirial,
  87                               int64_t                        step,
  88                               bool                           useGpuPmePpComms,
  89                               bool                           reinitGpuPmePpComms,
  90                               bool                           sendCoordinatesFromGpu,
  91                               bool                           receiveForcesToGpu,
  92                               GpuEventSynchronizer*          coordinatesReadyOnDeviceEvent,
  93                               gmx_wallcycle*                 wcycle);
  94
  95 /*! \brief Tell our PME-only node to finish */
  96 void gmx_pme_send_finish(const t_commrec* cr);
  97
  98 /*! \brief Tell our PME-only node to reset all cycle and flop counters */
  99 void gmx_pme_send_resetcounters(const t_commrec* cr, int64_t step);
 100
 101 /*! \brief PP nodes receive the long range forces from the PME nodes */
 102 void gmx_pme_receive_f(gmx::PmePpCommGpu*    pmePpCommGpu,
 103                        const t_commrec*      cr,
 104                        gmx::ForceWithVirial* forceWithVirial,
 105                        real*                 energy_q,
 106                        real*                 energy_lj,
 107                        real*                 dvdlambda_q,
 108                        real*                 dvdlambda_lj,
 109                        bool                  useGpuPmePpComms,
 110                        bool                  receivePmeForceToGpu,
 111                        float*                pme_cycles);
 112
 113 /*! \brief Tell our PME-only node to switch to a new grid size */
 114 void gmx_pme_send_switchgrid(const t_commrec* cr, ivec grid_size, real ewaldcoeff_q, real ewaldcoeff_lj);
 115
 116 #endif