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37 * \brief This file contains function declarations necessary for
38 * mananging the PP side of PME-only ranks.
40 * \author Berk Hess <hess@kth.se>
41 * \author Mark Abraham <mark.j.abraham@gmail.com>
42 * \ingroup module_ewald
45 #ifndef GMX_EWALD_PME_PP_H
46 #define GMX_EWALD_PME_PP_H
48 #include "gromacs/math/vectypes.h"
51 struct interaction_const_t;
55 class GpuEventSynchronizer;
59 class ForceWithVirial;
65 /*! \brief Send the charges and maxshift to out PME-only node. */
66 void gmx_pme_send_parameters(const t_commrec* cr,
67 const interaction_const_t& interactionConst,
70 gmx::ArrayRef<const real> chargeA,
71 gmx::ArrayRef<const real> chargeB,
72 gmx::ArrayRef<const real> sqrt_c6A,
73 gmx::ArrayRef<const real> sqrt_c6B,
74 gmx::ArrayRef<const real> sigmaA,
75 gmx::ArrayRef<const real> sigmaB,
79 /*! \brief Send the coordinates to our PME-only node and request a PME calculation */
80 void gmx_pme_send_coordinates(t_forcerec* fr,
83 gmx::ArrayRef<const gmx::RVec> x,
86 bool computeEnergyAndVirial,
88 bool useGpuPmePpComms,
89 bool reinitGpuPmePpComms,
90 bool sendCoordinatesFromGpu,
91 GpuEventSynchronizer* coordinatesReadyOnDeviceEvent,
92 gmx_wallcycle* wcycle);
94 /*! \brief Tell our PME-only node to finish */
95 void gmx_pme_send_finish(const t_commrec* cr);
97 /*! \brief Tell our PME-only node to reset all cycle and flop counters */
98 void gmx_pme_send_resetcounters(const t_commrec* cr, int64_t step);
100 /*! \brief PP nodes receive the long range forces from the PME nodes */
101 void gmx_pme_receive_f(gmx::PmePpCommGpu* pmePpCommGpu,
103 gmx::ForceWithVirial* forceWithVirial,
108 bool useGpuPmePpComms,
109 bool receivePmeForceToGpu,
112 /*! \brief Tell our PME-only node to switch to a new grid size */
113 void gmx_pme_send_switchgrid(const t_commrec* cr, ivec grid_size, real ewaldcoeff_q, real ewaldcoeff_lj);