src/gromacs/gmxlib/network.h

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  38 #ifndef GMX_GMXLIB_NETWORK_H
  39 #define GMX_GMXLIB_NETWORK_H
  40
  41 /*
  42  * This module defines the interface of the actual communication routines.
  43  */
  44
  45 #include <stdio.h>
  46
  47 #include "gromacs/utility/basedefinitions.h"
  48 #include "gromacs/utility/gmxmpi.h"
  49 #include "gromacs/utility/stringutil.h"
  50 #include "gromacs/utility/unique_cptr.h"
  51
  52 struct t_commrec;
  53 struct t_filenm;
  54
  55 //! Free memory associated with the commrec.
  56 void done_commrec(t_commrec* cr);
  57
  58 //! Convenience alias.
  59 using CommrecHandle = gmx::unique_cptr<t_commrec, done_commrec>;
  60
  61 //! Allocate, initialize and return the commrec.
  62 CommrecHandle init_commrec(MPI_Comm communicator);
  63
  64 struct t_commrec* reinitialize_commrec_for_this_thread(const t_commrec* cro);
  65
  66 /* Initialize communication records for thread-parallel simulations.
  67    Must be called on all threads before any communication takes place by
  68    the individual threads. Copies the original commrec to
  69    thread-local versions (a small memory leak results because we don't
  70    deallocate the old shared version).  */
  71
  72 void gmx_fill_commrec_from_mpi(t_commrec* cr);
  73 /* Continues t_commrec construction */
  74
  75 void gmx_setup_nodecomm(FILE* fplog, struct t_commrec* cr);
  76 /* Sets up fast global communication for clusters with multi-core nodes */
  77
  78 //! Wait until all processes in communicator have reached the barrier
  79 void gmx_barrier(MPI_Comm communicator);
  80
  81 //! Broadcast nbytes bytes from the master to communicator
  82 void gmx_bcast(int nbytes, void* b, MPI_Comm communicator);
  83
  84 void gmx_sumi(int nr, int r[], const struct t_commrec* cr);
  85 /* Calculate the global sum of an array of ints */
  86
  87 void gmx_sumli(int nr, int64_t r[], const struct t_commrec* cr);
  88 /* Calculate the global sum of an array of large ints */
  89
  90 void gmx_sumf(int nr, float r[], const struct t_commrec* cr);
  91 /* Calculate the global sum of an array of floats */
  92
  93 void gmx_sumd(int nr, double r[], const struct t_commrec* cr);
  94 /* Calculate the global sum of an array of doubles */
  95
  96 #if GMX_DOUBLE
  97 #    define gmx_sum gmx_sumd
  98 #else
  99 #    define gmx_sum gmx_sumf
 100 #endif
 101
 102 const char* opt2fn_master(const char* opt, int nfile, const t_filenm fnm[], t_commrec* cr);
 103 /* Return the filename belonging to cmd-line option opt, or NULL when
 104  * no such option or not running on master */
 105
 106 [[noreturn]] void gmx_fatal_collective(int                    f_errno,
 107                                        const char*            file,
 108                                        int                    line,
 109                                        MPI_Comm               comm,
 110                                        gmx_bool               bMaster,
 111                                        gmx_fmtstr const char* fmt,
 112                                        ...) gmx_format(printf, 6, 7);
 113 /* As gmx_fatal declared in utility/fatalerror.h,
 114  * but only the master process prints the error message.
 115  * This should only be called one of the following two situations:
 116  * 1) On all nodes in cr->mpi_comm_mysim, with cr!=NULL,dd==NULL.
 117  * 2) On all nodes in dd->mpi_comm_all,   with cr==NULL,dd!=NULL.
 118  * This will call MPI_Finalize instead of MPI_Abort when possible,
 119  * This is useful for handling errors in code that is executed identically
 120  * for all processes.
 121  */
 122
 123 #endif