src/gromacs/gmxlib/network.h

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  37 #ifndef GMX_GMXLIB_NETWORK_H
  38 #define GMX_GMXLIB_NETWORK_H
  39
  40 /*
  41  * This module defines the interface of the actual communication routines.
  42  */
  43
  44 #include <stdio.h>
  45
  46 #include "gromacs/utility/basedefinitions.h"
  47 #include "gromacs/utility/gmxmpi.h"
  48
  49 struct gmx_multisim_t;
  50 struct t_commrec;
  51 struct t_filenm;
  52
  53 struct t_commrec *init_commrec();
  54 /* Allocate, initialize and return the commrec. */
  55
  56 void done_commrec(t_commrec *cr);
  57 /* Free memory associated with the commrec. */
  58
  59 struct t_commrec *reinitialize_commrec_for_this_thread(const t_commrec *cro);
  60
  61 /* Initialize communication records for thread-parallel simulations.
  62    Must be called on all threads before any communication takes place by
  63    the individual threads. Copies the original commrec to
  64    thread-local versions (a small memory leak results because we don't
  65    deallocate the old shared version).  */
  66
  67 void gmx_fill_commrec_from_mpi(t_commrec            *cr);
  68 /* Continues t_commrec construction */
  69
  70 void gmx_setup_nodecomm(FILE *fplog, struct t_commrec *cr);
  71 /* Sets up fast global communication for clusters with multi-core nodes */
  72
  73 void gmx_barrier(const struct t_commrec *cr);
  74 /* Wait till all processes in cr->mpi_comm_mygroup have reached the barrier */
  75
  76 void gmx_bcast(int nbytes, void *b, const struct t_commrec *cr);
  77 /* Broadcast nbytes bytes from the master to cr->mpi_comm_mygroup */
  78
  79 void gmx_bcast_sim(int nbytes, void *b, const struct t_commrec *cr);
  80 /* Broadcast nbytes bytes from the sim master to cr->mpi_comm_mysim */
  81
  82 void gmx_sumi(int nr, int r[], const struct t_commrec *cr);
  83 /* Calculate the global sum of an array of ints */
  84
  85 void gmx_sumli(int nr, int64_t r[], const struct t_commrec *cr);
  86 /* Calculate the global sum of an array of large ints */
  87
  88 void gmx_sumf(int nr, float r[], const struct t_commrec *cr);
  89 /* Calculate the global sum of an array of floats */
  90
  91 void gmx_sumd(int nr, double r[], const struct t_commrec *cr);
  92 /* Calculate the global sum of an array of doubles */
  93
  94 void gmx_sumi_sim(int nr, int r[], const struct gmx_multisim_t *ms);
  95 /* Calculate the sum over the simulations of an array of ints */
  96
  97 void gmx_sumli_sim(int nr, int64_t r[], const struct gmx_multisim_t *ms);
  98 /* Calculate the sum over the simulations of an array of large ints */
  99
 100 void gmx_sumf_sim(int nr, float r[], const struct gmx_multisim_t *ms);
 101 /* Calculate the sum over the simulations of an array of floats */
 102
 103 void gmx_sumd_sim(int nr, double r[], const struct gmx_multisim_t *ms);
 104 /* Calculate the sum over the simulations of an array of doubles */
 105
 106 #if GMX_DOUBLE
 107 #define gmx_sum       gmx_sumd
 108 #define gmx_sum_sim   gmx_sumd_sim
 109 #else
 110 #define gmx_sum       gmx_sumf
 111 #define gmx_sum_sim   gmx_sumf_sim
 112 #endif
 113
 114 const char *opt2fn_master(const char *opt, int nfile,
 115                           const t_filenm fnm[], t_commrec *cr);
 116 /* Return the filename belonging to cmd-line option opt, or NULL when
 117  * no such option or not running on master */
 118
 119 [[ noreturn ]] void
 120 gmx_fatal_collective(int f_errno, const char *file, int line,
 121                      MPI_Comm comm, gmx_bool bMaster,
 122                      const char *fmt, ...);
 123 /* As gmx_fatal declared in utility/fatalerror.h,
 124  * but only the master process prints the error message.
 125  * This should only be called one of the following two situations:
 126  * 1) On all nodes in cr->mpi_comm_mysim, with cr!=NULL,dd==NULL.
 127  * 2) On all nodes in dd->mpi_comm_all,   with cr==NULL,dd!=NULL.
 128  * This will call MPI_Finalize instead of MPI_Abort when possible,
 129  * This is useful for handling errors in code that is executed identically
 130  * for all processes.
 131  */
 132
 133 #endif