2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
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
44 * \author Berk Hess <hess@kth.se>
45 * \author Mark Abraham <mark.j.abraham@gmail.com>
46 * \ingroup module_ewald
49 #include "gromacs/math/vectypes.h"
50 #include "gromacs/mdlib/sighandler.h"
51 #include "gromacs/utility/real.h"
53 /*! \brief MPI Tags used to separate communication of different types of quantities */
68 /*! \brief Flags used to coordinate PP-PME communication and computation phases
70 * Some parts of the code(gmx_pme_send_q, gmx_pme_recv_q_x) assume
71 * that the six first flags are exactly in this order.
74 #define PP_PME_CHARGE (1 << 0)
75 #define PP_PME_CHARGEB (1 << 1)
76 #define PP_PME_SQRTC6 (1 << 2)
77 #define PP_PME_SQRTC6B (1 << 3)
78 #define PP_PME_SIGMA (1 << 4)
79 #define PP_PME_SIGMAB (1 << 5)
80 #define PP_PME_COORD (1 << 6)
81 #define PP_PME_ENER_VIR (1 << 9)
82 #define PP_PME_FINISH (1 << 10)
83 #define PP_PME_SWITCHGRID (1 << 11)
84 #define PP_PME_RESETCOUNTERS (1 << 12)
85 #define PP_PME_GPUCOMMS (1 << 13)
88 /*! \brief Return values for gmx_pme_recv_q_x */
91 pmerecvqxX, /* calculate PME mesh interactions for new x */
92 pmerecvqxFINISH, /* the simulation should finish, we should quit */
93 pmerecvqxSWITCHGRID, /* change the PME grid size */
94 pmerecvqxRESETCOUNTERS /* reset the cycle and flop counters */
98 * \brief Helper struct for PP-PME communication of parameters.
100 * The contents are communicated over MPI in memcpy style, so should
101 * remain suitable for that.
103 struct gmx_pme_comm_n_box_t
105 int natoms; /**< Number of atoms */
106 matrix box; /**< Box */
107 int maxshift_x; /**< Maximum shift in x direction */
108 int maxshift_y; /**< Maximum shift in y direction */
109 real lambda_q; /**< Free-energy lambda for electrostatics */
110 real lambda_lj; /**< Free-energy lambda for Lennard-Jones */
111 unsigned int flags; /**< Control flags */
112 int64_t step; /**< MD integration step number */
114 /*! \brief Used in PME grid tuning */
122 * \brief Helper struct for PP-PME communication of virial and energy.
124 * The contents are communicated over MPI in memcpy style, so should
125 * remain suitable for that.
127 struct gmx_pme_comm_vir_ene_t
130 /*! \brief Virial, energy, and derivative of potential w.r.t. lambda for charge and Lennard-Jones */
138 float cycles; /**< Counter of CPU cycles used */
139 gmx_stop_cond_t stop_cond; /**< Flag used in responding to an external signal to terminate */