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37 #ifndef GMX_GMXLIB_NETWORK_H
38 #define GMX_GMXLIB_NETWORK_H
41 * This module defines the interface of the actual communication routines.
46 #include "gromacs/utility/basedefinitions.h"
47 #include "gromacs/utility/gmxmpi.h"
48 #include "gromacs/utility/stringutil.h"
49 #include "gromacs/utility/unique_cptr.h"
54 //! Free memory associated with the commrec.
55 void done_commrec(t_commrec *cr);
57 //! Convenience alias.
58 using CommrecHandle = gmx::unique_cptr<t_commrec, done_commrec>;
60 //! Allocate, initialize and return the commrec.
61 CommrecHandle init_commrec();
63 struct t_commrec *reinitialize_commrec_for_this_thread(const t_commrec *cro);
65 /* Initialize communication records for thread-parallel simulations.
66 Must be called on all threads before any communication takes place by
67 the individual threads. Copies the original commrec to
68 thread-local versions (a small memory leak results because we don't
69 deallocate the old shared version). */
71 void gmx_fill_commrec_from_mpi(t_commrec *cr);
72 /* Continues t_commrec construction */
74 void gmx_setup_nodecomm(FILE *fplog, struct t_commrec *cr);
75 /* Sets up fast global communication for clusters with multi-core nodes */
77 void gmx_barrier(const struct t_commrec *cr);
78 /* Wait till all processes in cr->mpi_comm_mygroup have reached the barrier */
80 void gmx_bcast(int nbytes, void *b, const struct t_commrec *cr);
81 /* Broadcast nbytes bytes from the master to cr->mpi_comm_mygroup */
83 void gmx_bcast_sim(int nbytes, void *b, const struct t_commrec *cr);
84 /* Broadcast nbytes bytes from the sim master to cr->mpi_comm_mysim */
86 void gmx_sumi(int nr, int r[], const struct t_commrec *cr);
87 /* Calculate the global sum of an array of ints */
89 void gmx_sumli(int nr, int64_t r[], const struct t_commrec *cr);
90 /* Calculate the global sum of an array of large ints */
92 void gmx_sumf(int nr, float r[], const struct t_commrec *cr);
93 /* Calculate the global sum of an array of floats */
95 void gmx_sumd(int nr, double r[], const struct t_commrec *cr);
96 /* Calculate the global sum of an array of doubles */
99 #define gmx_sum gmx_sumd
101 #define gmx_sum gmx_sumf
104 const char *opt2fn_master(const char *opt, int nfile,
105 const t_filenm fnm[], t_commrec *cr);
106 /* Return the filename belonging to cmd-line option opt, or NULL when
107 * no such option or not running on master */
110 gmx_fatal_collective(int f_errno, const char *file, int line,
111 MPI_Comm comm, gmx_bool bMaster,
112 gmx_fmtstr const char *fmt, ...) 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
123 //! Make a barrier across all ranks of this simulation
124 void simulationBarrier(const t_commrec *cr);