include/partdec.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #ifndef _partdec_h
  37 #define _partdec_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "vsite.h"
  44
  45 #define GMX_LEFT     0          /* channel to the left processor  */
  46 #define GMX_RIGHT    1          /* channel to the right processor */
  47
  48 /* These are the good old ring communication routines */
  49
  50 extern void gmx_tx(const t_commrec *cr,int dir,void *buf,int bufsize);
  51      /*
  52       * Asynchronously sends bufsize bytes from the buffer pointed to by buf
  53       * over the communication channel, identified by chan. The buffer becomes
  54       * available after a successful call of gmx_tx_wait(dir).
  55       */
  56
  57 extern void gmx_tx_wait(int dir);
  58      /*
  59       * Waits until the asynchronous send operation associated with chan has
  60       * succeeded. This makes the buffer of the send operation available to
  61       * the sending process.
  62       */
  63
  64 extern void gmx_rx(const t_commrec *cr,int dir,void *buf,int bufsize);
  65      /*
  66       * Asynchronously receives bufsize bytes in the buffer pointed to by buf
  67       * from communication channel identified by chan. The buffer becomes
  68       * available after a successful call of gmx_rx_wait(chan).
  69       */
  70
  71 extern void gmx_rx_wait(int dir);
  72      /*
  73       * Waits until the asynchronous receive operation, associated with chan,
  74       * has succeeded. This makes the buffer of the receive operation
  75       * available to the receiving process.
  76       */
  77
  78 extern void gmx_left_right(int nnodes,int nodeid,
  79                            int *left,int *right);
  80 /* Get left and right proc id. */
  81
  82 extern void gmx_tx_rx(const t_commrec *cr,
  83                       int send_dir,void *send_buf,int send_bufsize,
  84                       int recv_dir,void *recv_buf,int recv_bufsize);
  85 /* Communicate simultaneously left and right */
  86
  87 extern void gmx_tx_rx_real(const t_commrec *cr,
  88                            int send_dir,real *send_buf,int send_bufsize,
  89                            int recv_dir,real *recv_buf,int recv_bufsize);
  90 /* Communicate simultaneously left and right, reals only */
  91
  92 extern void gmx_wait(int dir_send,int dir_recv);
  93 /* Wait for communication to finish */
  94
  95 extern void pd_move_f(const t_commrec *cr,rvec f[],t_nrnb *nrnb);
  96 /* Sum the forces over the nodes */
  97
  98 extern int *pd_cgindex(const t_commrec *cr);
  99
 100 extern int *pd_index(const t_commrec *cr);
 101
 102 extern int pd_shift(const t_commrec *cr);
 103
 104 extern int pd_bshift(const t_commrec *cr);
 105
 106 extern void pd_cg_range(const t_commrec *cr,int *cg0,int *cg1);
 107 /* Get the range for the home charge groups */
 108
 109 extern void pd_at_range(const t_commrec *cr,int *at0,int *at1);
 110 /* Get the range for the home particles */
 111
 112 extern gmx_localtop_t *split_system(FILE *log,
 113                                     gmx_mtop_t *mtop,t_inputrec *inputrec,
 114                                     t_commrec *cr);
 115 /* Split the system over N processors. */
 116
 117 extern bool setup_parallel_vsites(t_idef *idef,t_commrec *cr,
 118                                   t_comm_vsites *vsitecomm);
 119
 120 extern t_state *partdec_init_local_state(t_commrec *cr,t_state *state_global);
 121 /* Generate a local state struct from the global one */
 122
 123 void
 124 pd_get_constraint_range(gmx_partdec_p_t pd,int *start,int *natoms);
 125
 126
 127 int *
 128 pd_constraints_nlocalatoms(gmx_partdec_p_t pd);
 129
 130 /* Move x0 and also x1 if x1!=NULL */
 131 void
 132 pd_move_x_constraints(t_commrec *  cr,
 133                                           rvec *       x0,
 134                                           rvec *       x1);
 135
 136
 137 #endif