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