void init(int *argc, char ***argv)
{
#ifdef GMX_LIB_MPI
int isInitialized = 0, isFinalized = 0;
MPI_Finalized(&isFinalized);
GMX_RELEASE_ASSERT(!isFinalized, "Invalid attempt to initialize MPI after finalization");
MPI_Initialized(&isInitialized);
if (isInitialized)
{
if (0 == g_initializationCounter)
{
// Some other code has already initialized MPI, so bump the counter so that
// we know not to finalize MPI ourselves later.
g_initializationCounter++;
}
}
else
{
#ifdef GMX_FAHCORE
(void) fah_MPI_Init(argc, argv);
#else
(void) MPI_Init(argc, argv);
#endif
}
// Bump the counter to record this initialization event
g_initializationCounter++;
#else
GMX_UNUSED_VALUE(argc);
GMX_UNUSED_VALUE(argv);
#endif
}
int gmx_setup(int *argc, char **argv, int *nnodes)
{
#ifndef GMX_MPI
gmx_call("gmx_setup");
return 0;
#else
char buf[256];
int resultlen; /* actual length of node name */
int i, flag;
int mpi_num_nodes;
int mpi_my_rank;
char mpi_hostname[MPI_MAX_PROCESSOR_NAME];
/* Call the MPI routines */
#ifdef GMX_LIB_MPI
#ifdef GMX_FAHCORE
(void) fah_MPI_Init(argc, &argv);
#else
(void) MPI_Init(argc, &argv);
#endif
#endif
(void) MPI_Comm_size( MPI_COMM_WORLD, &mpi_num_nodes );
(void) MPI_Comm_rank( MPI_COMM_WORLD, &mpi_my_rank );
(void) MPI_Get_processor_name( mpi_hostname, &resultlen );
#ifdef GMX_LIB_MPI
if (debug)
{
fprintf(debug, "NNODES=%d, MYRANK=%d, HOSTNAME=%s\n",
mpi_num_nodes, mpi_my_rank, mpi_hostname);
}
#endif
*nnodes = mpi_num_nodes;
return mpi_my_rank;
#endif
}
int gmx_setup(int *argc,char **argv,int *nnodes)
{
#ifndef GMX_MPI
gmx_call("gmx_setup");
return 0;
#else
char buf[256];
int resultlen; /* actual length of node name */
int i,flag;
int mpi_num_nodes;
int mpi_my_rank;
char mpi_hostname[MPI_MAX_PROCESSOR_NAME];
/* Call the MPI routines */
#ifdef GMX_FAHCORE
(void) fah_MPI_Init(argc,&argv);
#else
(void) MPI_Init(argc,&argv);
#endif
(void) MPI_Comm_size( MPI_COMM_WORLD, &mpi_num_nodes );
(void) MPI_Comm_rank( MPI_COMM_WORLD, &mpi_my_rank );
(void) MPI_Get_processor_name( mpi_hostname, &resultlen );
#ifdef USE_MPE
/* MPE logging routines. Get event IDs from MPE: */
/* General events */
ev_timestep1 = MPE_Log_get_event_number( );
ev_timestep2 = MPE_Log_get_event_number( );
ev_force_start = MPE_Log_get_event_number( );
ev_force_finish = MPE_Log_get_event_number( );
ev_do_fnbf_start = MPE_Log_get_event_number( );
ev_do_fnbf_finish = MPE_Log_get_event_number( );
ev_ns_start = MPE_Log_get_event_number( );
ev_ns_finish = MPE_Log_get_event_number( );
ev_calc_bonds_start = MPE_Log_get_event_number( );
ev_calc_bonds_finish = MPE_Log_get_event_number( );
ev_global_stat_start = MPE_Log_get_event_number( );
ev_global_stat_finish = MPE_Log_get_event_number( );
ev_virial_start = MPE_Log_get_event_number( );
ev_virial_finish = MPE_Log_get_event_number( );
/* Shift related events */
ev_shift_start = MPE_Log_get_event_number( );
ev_shift_finish = MPE_Log_get_event_number( );
ev_unshift_start = MPE_Log_get_event_number( );
ev_unshift_finish = MPE_Log_get_event_number( );
ev_mk_mshift_start = MPE_Log_get_event_number( );
ev_mk_mshift_finish = MPE_Log_get_event_number( );
/* PME related events */
ev_pme_start = MPE_Log_get_event_number( );
ev_pme_finish = MPE_Log_get_event_number( );
ev_spread_on_grid_start = MPE_Log_get_event_number( );
ev_spread_on_grid_finish = MPE_Log_get_event_number( );
ev_sum_qgrid_start = MPE_Log_get_event_number( );
ev_sum_qgrid_finish = MPE_Log_get_event_number( );
ev_gmxfft3d_start = MPE_Log_get_event_number( );
ev_gmxfft3d_finish = MPE_Log_get_event_number( );
ev_solve_pme_start = MPE_Log_get_event_number( );
ev_solve_pme_finish = MPE_Log_get_event_number( );
ev_gather_f_bsplines_start = MPE_Log_get_event_number( );
ev_gather_f_bsplines_finish= MPE_Log_get_event_number( );
ev_reduce_start = MPE_Log_get_event_number( );
ev_reduce_finish = MPE_Log_get_event_number( );
ev_rscatter_start = MPE_Log_get_event_number( );
ev_rscatter_finish = MPE_Log_get_event_number( );
ev_alltoall_start = MPE_Log_get_event_number( );
ev_alltoall_finish = MPE_Log_get_event_number( );
ev_pmeredist_start = MPE_Log_get_event_number( );
ev_pmeredist_finish = MPE_Log_get_event_number( );
ev_init_pme_start = MPE_Log_get_event_number( );
ev_init_pme_finish = MPE_Log_get_event_number( );
ev_send_coordinates_start = MPE_Log_get_event_number( );
ev_send_coordinates_finish = MPE_Log_get_event_number( );
ev_update_fr_start = MPE_Log_get_event_number( );
ev_update_fr_finish = MPE_Log_get_event_number( );
ev_clear_rvecs_start = MPE_Log_get_event_number( );
ev_clear_rvecs_finish = MPE_Log_get_event_number( );
ev_update_start = MPE_Log_get_event_number( );
ev_update_finish = MPE_Log_get_event_number( );
ev_output_start = MPE_Log_get_event_number( );
ev_output_finish = MPE_Log_get_event_number( );
ev_sum_lrforces_start = MPE_Log_get_event_number( );
ev_sum_lrforces_finish = MPE_Log_get_event_number( );
ev_sort_start = MPE_Log_get_event_number( );
ev_sort_finish = MPE_Log_get_event_number( );
ev_sum_qgrid_start = MPE_Log_get_event_number( );
ev_sum_qgrid_finish = MPE_Log_get_event_number( );
/* Essential dynamics related events */
ev_edsam_start = MPE_Log_get_event_number( );
ev_edsam_finish = MPE_Log_get_event_number( );
ev_get_coords_start = MPE_Log_get_event_number( );
ev_get_coords_finish = MPE_Log_get_event_number( );
ev_ed_apply_cons_start = MPE_Log_get_event_number( );
ev_ed_apply_cons_finish = MPE_Log_get_event_number( );
ev_fit_to_reference_start = MPE_Log_get_event_number( );
ev_fit_to_reference_finish = MPE_Log_get_event_number( );
/* describe events: */
if ( mpi_my_rank == 0 )
{
/* General events */
MPE_Describe_state(ev_timestep1, ev_timestep2, "timestep START", "magenta" );
MPE_Describe_state(ev_force_start, ev_force_finish, "force", "cornflower blue" );
MPE_Describe_state(ev_do_fnbf_start, ev_do_fnbf_finish, "do_fnbf", "navy" );
MPE_Describe_state(ev_ns_start, ev_ns_finish, "neighbor search", "tomato" );
MPE_Describe_state(ev_calc_bonds_start, ev_calc_bonds_finish, "bonded forces", "slate blue" );
MPE_Describe_state(ev_global_stat_start, ev_global_stat_finish, "global stat", "firebrick3");
MPE_Describe_state(ev_update_fr_start, ev_update_fr_finish, "update forcerec", "goldenrod");
MPE_Describe_state(ev_clear_rvecs_start, ev_clear_rvecs_finish, "clear rvecs", "bisque");
MPE_Describe_state(ev_update_start, ev_update_finish, "update", "cornsilk");
MPE_Describe_state(ev_output_start, ev_output_finish, "output", "black");
MPE_Describe_state(ev_virial_start, ev_virial_finish, "calc_virial", "thistle4");
/* PME related events */
MPE_Describe_state(ev_pme_start, ev_pme_finish, "doing PME", "grey" );
MPE_Describe_state(ev_spread_on_grid_start, ev_spread_on_grid_finish, "spread", "dark orange" );
MPE_Describe_state(ev_sum_qgrid_start, ev_sum_qgrid_finish, "sum qgrid", "slate blue");
MPE_Describe_state(ev_gmxfft3d_start, ev_gmxfft3d_finish, "fft3d", "snow2" );
MPE_Describe_state(ev_solve_pme_start, ev_solve_pme_finish, "solve PME", "indian red" );
MPE_Describe_state(ev_gather_f_bsplines_start, ev_gather_f_bsplines_finish, "bsplines", "light sea green" );
MPE_Describe_state(ev_reduce_start, ev_reduce_finish, "reduce", "cyan1" );
MPE_Describe_state(ev_rscatter_start, ev_rscatter_finish, "rscatter", "cyan3" );
MPE_Describe_state(ev_alltoall_start, ev_alltoall_finish, "alltoall", "LightCyan4" );
MPE_Describe_state(ev_pmeredist_start, ev_pmeredist_finish, "pmeredist", "thistle" );
MPE_Describe_state(ev_init_pme_start, ev_init_pme_finish, "init PME", "snow4");
MPE_Describe_state(ev_send_coordinates_start, ev_send_coordinates_finish, "send_coordinates","blue");
MPE_Describe_state(ev_sum_lrforces_start, ev_sum_lrforces_finish, "sum_LRforces", "lime green");
MPE_Describe_state(ev_sort_start, ev_sort_finish, "sort pme atoms", "brown");
MPE_Describe_state(ev_sum_qgrid_start, ev_sum_qgrid_finish, "sum charge grid", "medium orchid");
/* Shift related events */
MPE_Describe_state(ev_shift_start, ev_shift_finish, "shift", "orange");
MPE_Describe_state(ev_unshift_start, ev_unshift_finish, "unshift", "dark orange");
MPE_Describe_state(ev_mk_mshift_start, ev_mk_mshift_finish, "mk_mshift", "maroon");
/* Essential dynamics related events */
MPE_Describe_state(ev_edsam_start, ev_edsam_finish, "EDSAM", "deep sky blue");
MPE_Describe_state(ev_get_coords_start, ev_get_coords_finish, "ED get coords", "steel blue");
MPE_Describe_state(ev_ed_apply_cons_start, ev_ed_apply_cons_finish, "ED apply constr", "forest green");
MPE_Describe_state(ev_fit_to_reference_start, ev_fit_to_reference_finish, "ED fit to ref", "lavender");
}
MPE_Init_log();
#endif
fprintf(stderr,"NNODES=%d, MYRANK=%d, HOSTNAME=%s\n",
mpi_num_nodes,mpi_my_rank,mpi_hostname);
*nnodes=mpi_num_nodes;
return mpi_my_rank;
#endif
}