src/gromacs/ewald/pme_pp_communication.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team.
   6  * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
   7  * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
   8  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  38 /*! \internal \file
  39  *
  40  * \brief This file contains declarations and constants necessary for
  41  * coordinating the communication for the offload of long-ranged PME
  42  * work to separate MPI rank, for computing energies and forces
  43  * (Coulomb and LJ).
  44  *
  45  * \author Berk Hess <hess@kth.se>
  46  * \author Mark Abraham <mark.j.abraham@gmail.com>
  47  * \ingroup module_ewald
  48  */
  49
  50 #include "gromacs/math/vectypes.h"
  51 #include "gromacs/mdlib/sighandler.h"
  52 #include "gromacs/utility/real.h"
  53
  54 /*! \brief MPI Tags used to separate communication of different types of quantities */
  55 enum
  56 {
  57     eCommType_ChargeA,
  58     eCommType_ChargeB,
  59     eCommType_SQRTC6A,
  60     eCommType_SQRTC6B,
  61     eCommType_SigmaA,
  62     eCommType_SigmaB,
  63     eCommType_NR,
  64     eCommType_COORD,
  65     eCommType_CNB
  66 };
  67
  68 //@{
  69 /*! \brief Flags used to coordinate PP-PME communication and computation phases
  70  *
  71  * Some parts of the code(gmx_pme_send_q, gmx_pme_recv_q_x) assume
  72  * that the six first flags are exactly in this order.
  73  */
  74
  75 #define PP_PME_CHARGE (1 << 0)
  76 #define PP_PME_CHARGEB (1 << 1)
  77 #define PP_PME_SQRTC6 (1 << 2)
  78 #define PP_PME_SQRTC6B (1 << 3)
  79 #define PP_PME_SIGMA (1 << 4)
  80 #define PP_PME_SIGMAB (1 << 5)
  81 #define PP_PME_COORD (1 << 6)
  82 #define PP_PME_ENER_VIR (1 << 9)
  83 #define PP_PME_FINISH (1 << 10)
  84 #define PP_PME_SWITCHGRID (1 << 11)
  85 #define PP_PME_RESETCOUNTERS (1 << 12)
  86 #define PP_PME_GPUCOMMS (1 << 13)
  87 //@}
  88
  89 /*! \brief Return values for gmx_pme_recv_q_x */
  90 enum
  91 {
  92     pmerecvqxX,            /* calculate PME mesh interactions for new x    */
  93     pmerecvqxFINISH,       /* the simulation should finish, we should quit */
  94     pmerecvqxSWITCHGRID,   /* change the PME grid size                     */
  95     pmerecvqxRESETCOUNTERS /* reset the cycle and flop counters            */
  96 };
  97
  98 /*! \internal
  99  * \brief Helper struct for PP-PME communication of parameters.
 100  *
 101  * The contents are communicated over MPI in memcpy style, so should
 102  * remain suitable for that.
 103  */
 104 struct gmx_pme_comm_n_box_t
 105 {
 106     int          natoms;     /**< Number of atoms */
 107     matrix       box;        /**< Box */
 108     int          maxshift_x; /**< Maximum shift in x direction */
 109     int          maxshift_y; /**< Maximum shift in y direction */
 110     real         lambda_q;   /**< Free-energy lambda for electrostatics */
 111     real         lambda_lj;  /**< Free-energy lambda for Lennard-Jones */
 112     unsigned int flags;      /**< Control flags */
 113     int64_t      step;       /**< MD integration step number */
 114     //@{
 115     /*! \brief Used in PME grid tuning */
 116     ivec grid_size;
 117     real ewaldcoeff_q;
 118     real ewaldcoeff_lj;
 119     //@}
 120 };
 121
 122 /*! \internal
 123  * \brief Helper struct for PP-PME communication of virial and energy.
 124  *
 125  * The contents are communicated over MPI in memcpy style, so should
 126  * remain suitable for that.
 127  */
 128 struct gmx_pme_comm_vir_ene_t
 129 {
 130     //@{
 131     /*! \brief Virial, energy, and derivative of potential w.r.t. lambda for charge and Lennard-Jones */
 132     matrix vir_q;
 133     matrix vir_lj;
 134     real   energy_q;
 135     real   energy_lj;
 136     real   dvdlambda_q;
 137     real   dvdlambda_lj;
 138     //@}
 139     float           cycles;    /**< Counter of CPU cycles used */
 140     gmx_stop_cond_t stop_cond; /**< Flag used in responding to an external signal to terminate */
 141 };