src/gromacs/ewald/pme_pp.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2020, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
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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 } // namespace gmx
  63
  64 /*! \brief Send the charges and maxshift to out PME-only node. */
  65 void gmx_pme_send_parameters(const t_commrec*           cr,
  66                              const interaction_const_t* ic,
  67                              gmx_bool                   bFreeEnergy_q,
  68                              gmx_bool                   bFreeEnergy_lj,
  69                              real*                      chargeA,
  70                              real*                      chargeB,
  71                              real*                      sqrt_c6A,
  72                              real*                      sqrt_c6B,
  73                              real*                      sigmaA,
  74                              real*                      sigmaB,
  75                              int                        maxshift_x,
  76                              int                        maxshift_y);
  77
  78 /*! \brief Send the coordinates to our PME-only node and request a PME calculation */
  79 void gmx_pme_send_coordinates(t_forcerec*           fr,
  80                               const t_commrec*      cr,
  81                               const matrix          box,
  82                               const rvec*           x,
  83                               real                  lambda_q,
  84                               real                  lambda_lj,
  85                               bool                  computeEnergyAndVirial,
  86                               int64_t               step,
  87                               bool                  useGpuPmePpComms,
  88                               bool                  reinitGpuPmePpComms,
  89                               bool                  sendCoordinatesFromGpu,
  90                               GpuEventSynchronizer* coordinatesReadyOnDeviceEvent,
  91                               gmx_wallcycle*        wcycle);
  92
  93 /*! \brief Tell our PME-only node to finish */
  94 void gmx_pme_send_finish(const t_commrec* cr);
  95
  96 /*! \brief Tell our PME-only node to reset all cycle and flop counters */
  97 void gmx_pme_send_resetcounters(const t_commrec* cr, int64_t step);
  98
  99 /*! \brief PP nodes receive the long range forces from the PME nodes */
 100 void gmx_pme_receive_f(gmx::PmePpCommGpu*    pmePpCommGpu,
 101                        const t_commrec*      cr,
 102                        gmx::ForceWithVirial* forceWithVirial,
 103                        real*                 energy_q,
 104                        real*                 energy_lj,
 105                        real*                 dvdlambda_q,
 106                        real*                 dvdlambda_lj,
 107                        bool                  useGpuPmePpComms,
 108                        bool                  receivePmeForceToGpu,
 109                        float*                pme_cycles);
 110
 111 /*! \brief Tell our PME-only node to switch to a new grid size */
 112 void gmx_pme_send_switchgrid(const t_commrec* cr, ivec grid_size, real ewaldcoeff_q, real ewaldcoeff_lj);
 113
 114 #endif