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 #include "gromacs/utility/basedefinitions.h"
  50
  51 struct gmx_wallcycle;
  52 struct interaction_const_t;
  53 struct t_commrec;
  54 struct t_forcerec;
  55
  56 class GpuEventSynchronizer;
  57
  58 namespace gmx
  59 {
  60 class ForceWithVirial;
  61 class PmePpCommGpu;
  62 template<typename>
  63 class ArrayRef;
  64 } // namespace gmx
  65
  66 /*! \brief Send the charges and maxshift to out PME-only node. */
  67 void gmx_pme_send_parameters(const t_commrec*           cr,
  68                              const interaction_const_t& interactionConst,
  69                              gmx_bool                   bFreeEnergy_q,
  70                              gmx_bool                   bFreeEnergy_lj,
  71                              gmx::ArrayRef<real>        chargeA,
  72                              gmx::ArrayRef<real>        chargeB,
  73                              gmx::ArrayRef<real>        sqrt_c6A,
  74                              gmx::ArrayRef<real>        sqrt_c6B,
  75                              gmx::ArrayRef<real>        sigmaA,
  76                              gmx::ArrayRef<real>        sigmaB,
  77                              int                        maxshift_x,
  78                              int                        maxshift_y);
  79
  80 /*! \brief Send the coordinates to our PME-only node and request a PME calculation */
  81 void gmx_pme_send_coordinates(t_forcerec*           fr,
  82                               const t_commrec*      cr,
  83                               const matrix          box,
  84                               const rvec*           x,
  85                               real                  lambda_q,
  86                               real                  lambda_lj,
  87                               bool                  computeEnergyAndVirial,
  88                               int64_t               step,
  89                               bool                  useGpuPmePpComms,
  90                               bool                  reinitGpuPmePpComms,
  91                               bool                  sendCoordinatesFromGpu,
  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