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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
45 * \author Berk Hess <hess@kth.se>
46 * \author Mark Abraham <mark.j.abraham@gmail.com>
47 * \ingroup module_ewald
50 #include "gromacs/math/vectypes.h"
51 #include "gromacs/mdlib/sighandler.h"
52 #include "gromacs/utility/real.h"
54 /*! \brief MPI Tags used to separate communication of different types of quantities */
70 /*! \brief Flags used to coordinate PP-PME communication and computation phases
72 * Some parts of the code(gmx_pme_send_q, gmx_pme_recv_q_x) assume
73 * that the six first flags are exactly in this order.
76 #define PP_PME_CHARGE (1 << 0)
77 #define PP_PME_CHARGEB (1 << 1)
78 #define PP_PME_SQRTC6 (1 << 2)
79 #define PP_PME_SQRTC6B (1 << 3)
80 #define PP_PME_SIGMA (1 << 4)
81 #define PP_PME_SIGMAB (1 << 5)
82 #define PP_PME_COORD (1 << 6)
83 #define PP_PME_ENER_VIR (1 << 9)
84 #define PP_PME_FINISH (1 << 10)
85 #define PP_PME_SWITCHGRID (1 << 11)
86 #define PP_PME_RESETCOUNTERS (1 << 12)
87 #define PP_PME_GPUCOMMS (1 << 13)
88 // Whether PME forces are transferred directly to remote PP GPU memory in a specific step
89 #define PP_PME_RECVFTOGPU (1 << 14)
92 /*! \brief Return values for gmx_pme_recv_q_x */
95 pmerecvqxX, /* calculate PME mesh interactions for new x */
96 pmerecvqxFINISH, /* the simulation should finish, we should quit */
97 pmerecvqxSWITCHGRID, /* change the PME grid size */
98 pmerecvqxRESETCOUNTERS /* reset the cycle and flop counters */
102 * \brief Helper struct for PP-PME communication of parameters.
104 * The contents are communicated over MPI in memcpy style, so should
105 * remain suitable for that.
107 struct gmx_pme_comm_n_box_t
109 int natoms; /**< Number of atoms */
110 matrix box; /**< Box */
111 int maxshift_x; /**< Maximum shift in x direction */
112 int maxshift_y; /**< Maximum shift in y direction */
113 real lambda_q; /**< Free-energy lambda for electrostatics */
114 real lambda_lj; /**< Free-energy lambda for Lennard-Jones */
115 unsigned int flags; /**< Control flags */
116 int64_t step; /**< MD integration step number */
118 /*! \brief Used in PME grid tuning */
126 * \brief Helper struct for PP-PME communication of virial and energy.
128 * The contents are communicated over MPI in memcpy style, so should
129 * remain suitable for that.
131 struct gmx_pme_comm_vir_ene_t
134 /*! \brief Virial, energy, and derivative of potential w.r.t. lambda for charge and Lennard-Jones */
142 float cycles; /**< Counter of CPU cycles used */
143 StopCondition stop_cond; /**< Flag used in responding to an external signal to terminate */