pme_pp_communication.h File Reference

#include "gromacs/math/vectypes.h"
#include "gromacs/mdlib/sighandler.h"
#include "gromacs/utility/real.h"

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Description

This file contains declarations and constants necessary for coordinating the communication for the offload of long-ranged PME work to separate MPI rank, for computing energies and forces (Coulomb and LJ).

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Classes
struct	gmx_pme_comm_n_box_t
	Helper struct for PP-PME communication of parameters. More...
struct	gmx_pme_comm_vir_ene_t
	Helper struct for PP-PME communication of virial and energy. More...

Macros
#define	PP_PME_CHARGE   (1 << 0)
	Flags used to coordinate PP-PME communication and computation phases. More...
#define	PP_PME_CHARGEB   (1 << 1)
#define	PP_PME_SQRTC6   (1 << 2)
#define	PP_PME_SQRTC6B   (1 << 3)
#define	PP_PME_SIGMA   (1 << 4)
#define	PP_PME_SIGMAB   (1 << 5)
#define	PP_PME_COORD   (1 << 6)
#define	PP_PME_ENER_VIR   (1 << 9)
#define	PP_PME_FINISH   (1 << 10)
#define	PP_PME_SWITCHGRID   (1 << 11)
#define	PP_PME_RESETCOUNTERS   (1 << 12)
#define	PP_PME_GPUCOMMS   (1 << 13)

Enumerations
enum	{   eCommType_ChargeA, eCommType_ChargeB, eCommType_SQRTC6A, eCommType_SQRTC6B,   eCommType_SigmaA, eCommType_SigmaB, eCommType_NR, eCommType_COORD,   eCommType_CNB }
	MPI Tags used to separate communication of different types of quantities.
enum	{ pmerecvqxX, pmerecvqxFINISH, pmerecvqxSWITCHGRID, pmerecvqxRESETCOUNTERS }
	Return values for gmx_pme_recv_q_x.

Macro Definition Documentation

#define PP_PME_CHARGE   (1 << 0)

Flags used to coordinate PP-PME communication and computation phases.

Some parts of the code(gmx_pme_send_q, gmx_pme_recv_q_x) assume that the six first flags are exactly in this order.