3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
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.
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.
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.
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.
30 * For more info, check our website at http://www.gromacs.org
33 * GROningen Mixture of Alchemy and Childrens' Stories
40 #include "gmx_fatal.h"
57 #include "mpelogging.h"
59 /* The source code in this file should be thread-safe.
60 Please keep it that way. */
62 gmx_bool
gmx_mpi_initialized(void)
74 int gmx_setup(int *argc
,char **argv
,int *nnodes
)
77 gmx_call("gmx_setup");
81 int resultlen
; /* actual length of node name */
85 char mpi_hostname
[MPI_MAX_PROCESSOR_NAME
];
87 /* Call the MPI routines */
90 (void) fah_MPI_Init(argc
,&argv
);
92 (void) MPI_Init(argc
,&argv
);
95 (void) MPI_Comm_size( MPI_COMM_WORLD
, &mpi_num_nodes
);
96 (void) MPI_Comm_rank( MPI_COMM_WORLD
, &mpi_my_rank
);
97 (void) MPI_Get_processor_name( mpi_hostname
, &resultlen
);
101 /* MPE logging routines. Get event IDs from MPE: */
103 ev_timestep1
= MPE_Log_get_event_number( );
104 ev_timestep2
= MPE_Log_get_event_number( );
105 ev_force_start
= MPE_Log_get_event_number( );
106 ev_force_finish
= MPE_Log_get_event_number( );
107 ev_do_fnbf_start
= MPE_Log_get_event_number( );
108 ev_do_fnbf_finish
= MPE_Log_get_event_number( );
109 ev_ns_start
= MPE_Log_get_event_number( );
110 ev_ns_finish
= MPE_Log_get_event_number( );
111 ev_calc_bonds_start
= MPE_Log_get_event_number( );
112 ev_calc_bonds_finish
= MPE_Log_get_event_number( );
113 ev_global_stat_start
= MPE_Log_get_event_number( );
114 ev_global_stat_finish
= MPE_Log_get_event_number( );
115 ev_virial_start
= MPE_Log_get_event_number( );
116 ev_virial_finish
= MPE_Log_get_event_number( );
118 /* Shift related events */
119 ev_shift_start
= MPE_Log_get_event_number( );
120 ev_shift_finish
= MPE_Log_get_event_number( );
121 ev_unshift_start
= MPE_Log_get_event_number( );
122 ev_unshift_finish
= MPE_Log_get_event_number( );
123 ev_mk_mshift_start
= MPE_Log_get_event_number( );
124 ev_mk_mshift_finish
= MPE_Log_get_event_number( );
126 /* PME related events */
127 ev_pme_start
= MPE_Log_get_event_number( );
128 ev_pme_finish
= MPE_Log_get_event_number( );
129 ev_spread_on_grid_start
= MPE_Log_get_event_number( );
130 ev_spread_on_grid_finish
= MPE_Log_get_event_number( );
131 ev_sum_qgrid_start
= MPE_Log_get_event_number( );
132 ev_sum_qgrid_finish
= MPE_Log_get_event_number( );
133 ev_gmxfft3d_start
= MPE_Log_get_event_number( );
134 ev_gmxfft3d_finish
= MPE_Log_get_event_number( );
135 ev_solve_pme_start
= MPE_Log_get_event_number( );
136 ev_solve_pme_finish
= MPE_Log_get_event_number( );
137 ev_gather_f_bsplines_start
= MPE_Log_get_event_number( );
138 ev_gather_f_bsplines_finish
= MPE_Log_get_event_number( );
139 ev_reduce_start
= MPE_Log_get_event_number( );
140 ev_reduce_finish
= MPE_Log_get_event_number( );
141 ev_rscatter_start
= MPE_Log_get_event_number( );
142 ev_rscatter_finish
= MPE_Log_get_event_number( );
143 ev_alltoall_start
= MPE_Log_get_event_number( );
144 ev_alltoall_finish
= MPE_Log_get_event_number( );
145 ev_pmeredist_start
= MPE_Log_get_event_number( );
146 ev_pmeredist_finish
= MPE_Log_get_event_number( );
147 ev_init_pme_start
= MPE_Log_get_event_number( );
148 ev_init_pme_finish
= MPE_Log_get_event_number( );
149 ev_send_coordinates_start
= MPE_Log_get_event_number( );
150 ev_send_coordinates_finish
= MPE_Log_get_event_number( );
151 ev_update_fr_start
= MPE_Log_get_event_number( );
152 ev_update_fr_finish
= MPE_Log_get_event_number( );
153 ev_clear_rvecs_start
= MPE_Log_get_event_number( );
154 ev_clear_rvecs_finish
= MPE_Log_get_event_number( );
155 ev_update_start
= MPE_Log_get_event_number( );
156 ev_update_finish
= MPE_Log_get_event_number( );
157 ev_output_start
= MPE_Log_get_event_number( );
158 ev_output_finish
= MPE_Log_get_event_number( );
159 ev_sum_lrforces_start
= MPE_Log_get_event_number( );
160 ev_sum_lrforces_finish
= MPE_Log_get_event_number( );
161 ev_sort_start
= MPE_Log_get_event_number( );
162 ev_sort_finish
= MPE_Log_get_event_number( );
163 ev_sum_qgrid_start
= MPE_Log_get_event_number( );
164 ev_sum_qgrid_finish
= MPE_Log_get_event_number( );
166 /* Essential dynamics related events */
167 ev_edsam_start
= MPE_Log_get_event_number( );
168 ev_edsam_finish
= MPE_Log_get_event_number( );
169 ev_get_coords_start
= MPE_Log_get_event_number( );
170 ev_get_coords_finish
= MPE_Log_get_event_number( );
171 ev_ed_apply_cons_start
= MPE_Log_get_event_number( );
172 ev_ed_apply_cons_finish
= MPE_Log_get_event_number( );
173 ev_fit_to_reference_start
= MPE_Log_get_event_number( );
174 ev_fit_to_reference_finish
= MPE_Log_get_event_number( );
176 /* describe events: */
177 if ( mpi_my_rank
== 0 )
180 MPE_Describe_state(ev_timestep1
, ev_timestep2
, "timestep START", "magenta" );
181 MPE_Describe_state(ev_force_start
, ev_force_finish
, "force", "cornflower blue" );
182 MPE_Describe_state(ev_do_fnbf_start
, ev_do_fnbf_finish
, "do_fnbf", "navy" );
183 MPE_Describe_state(ev_ns_start
, ev_ns_finish
, "neighbor search", "tomato" );
184 MPE_Describe_state(ev_calc_bonds_start
, ev_calc_bonds_finish
, "bonded forces", "slate blue" );
185 MPE_Describe_state(ev_global_stat_start
, ev_global_stat_finish
, "global stat", "firebrick3");
186 MPE_Describe_state(ev_update_fr_start
, ev_update_fr_finish
, "update forcerec", "goldenrod");
187 MPE_Describe_state(ev_clear_rvecs_start
, ev_clear_rvecs_finish
, "clear rvecs", "bisque");
188 MPE_Describe_state(ev_update_start
, ev_update_finish
, "update", "cornsilk");
189 MPE_Describe_state(ev_output_start
, ev_output_finish
, "output", "black");
190 MPE_Describe_state(ev_virial_start
, ev_virial_finish
, "calc_virial", "thistle4");
192 /* PME related events */
193 MPE_Describe_state(ev_pme_start
, ev_pme_finish
, "doing PME", "grey" );
194 MPE_Describe_state(ev_spread_on_grid_start
, ev_spread_on_grid_finish
, "spread", "dark orange" );
195 MPE_Describe_state(ev_sum_qgrid_start
, ev_sum_qgrid_finish
, "sum qgrid", "slate blue");
196 MPE_Describe_state(ev_gmxfft3d_start
, ev_gmxfft3d_finish
, "fft3d", "snow2" );
197 MPE_Describe_state(ev_solve_pme_start
, ev_solve_pme_finish
, "solve PME", "indian red" );
198 MPE_Describe_state(ev_gather_f_bsplines_start
, ev_gather_f_bsplines_finish
, "bsplines", "light sea green" );
199 MPE_Describe_state(ev_reduce_start
, ev_reduce_finish
, "reduce", "cyan1" );
200 MPE_Describe_state(ev_rscatter_start
, ev_rscatter_finish
, "rscatter", "cyan3" );
201 MPE_Describe_state(ev_alltoall_start
, ev_alltoall_finish
, "alltoall", "LightCyan4" );
202 MPE_Describe_state(ev_pmeredist_start
, ev_pmeredist_finish
, "pmeredist", "thistle" );
203 MPE_Describe_state(ev_init_pme_start
, ev_init_pme_finish
, "init PME", "snow4");
204 MPE_Describe_state(ev_send_coordinates_start
, ev_send_coordinates_finish
, "send_coordinates","blue");
205 MPE_Describe_state(ev_sum_lrforces_start
, ev_sum_lrforces_finish
, "sum_LRforces", "lime green");
206 MPE_Describe_state(ev_sort_start
, ev_sort_finish
, "sort pme atoms", "brown");
207 MPE_Describe_state(ev_sum_qgrid_start
, ev_sum_qgrid_finish
, "sum charge grid", "medium orchid");
209 /* Shift related events */
210 MPE_Describe_state(ev_shift_start
, ev_shift_finish
, "shift", "orange");
211 MPE_Describe_state(ev_unshift_start
, ev_unshift_finish
, "unshift", "dark orange");
212 MPE_Describe_state(ev_mk_mshift_start
, ev_mk_mshift_finish
, "mk_mshift", "maroon");
214 /* Essential dynamics related events */
215 MPE_Describe_state(ev_edsam_start
, ev_edsam_finish
, "EDSAM", "deep sky blue");
216 MPE_Describe_state(ev_get_coords_start
, ev_get_coords_finish
, "ED get coords", "steel blue");
217 MPE_Describe_state(ev_ed_apply_cons_start
, ev_ed_apply_cons_finish
, "ED apply constr", "forest green");
218 MPE_Describe_state(ev_fit_to_reference_start
, ev_fit_to_reference_finish
, "ED fit to ref", "lavender");
225 fprintf(stderr
,"NNODES=%d, MYRANK=%d, HOSTNAME=%s\n",
226 mpi_num_nodes
,mpi_my_rank
,mpi_hostname
);
229 *nnodes
=mpi_num_nodes
;
235 int gmx_node_num(void)
241 (void) MPI_Comm_size(MPI_COMM_WORLD
, &i
);
246 int gmx_node_rank(void)
252 (void) MPI_Comm_rank(MPI_COMM_WORLD
, &i
);
257 void gmx_setup_nodecomm(FILE *fplog
,t_commrec
*cr
)
260 int n
,rank
,resultlen
,hostnum
,i
,j
,ng
,ni
;
262 char mpi_hostname
[MPI_MAX_PROCESSOR_NAME
],num
[MPI_MAX_PROCESSOR_NAME
];
265 /* Many MPI implementations do not optimize MPI_Allreduce
266 * (and probably also other global communication calls)
267 * for multi-core nodes connected by a network.
268 * We can optimize such communication by using one MPI call
269 * within each node and one between the nodes.
270 * For MVAPICH2 and Intel MPI this reduces the time for
271 * the global_stat communication by 25%
272 * for 2x2-core 3 GHz Woodcrest connected by mixed DDR/SDR Infiniband.
273 * B. Hess, November 2007
280 if (getenv("GMX_NO_NODECOMM") == NULL
) {
282 MPI_Comm_size(cr
->mpi_comm_mygroup
,&n
);
283 MPI_Comm_rank(cr
->mpi_comm_mygroup
,&rank
);
284 MPI_Get_processor_name(mpi_hostname
,&resultlen
);
285 /* This procedure can only differentiate nodes with host names
286 * that end on unique numbers.
290 /* Only parse the host name up to the first dot */
291 while(i
< resultlen
&& mpi_hostname
[i
] != '.') {
292 if (isdigit(mpi_hostname
[i
])) {
293 num
[j
++] = mpi_hostname
[i
];
301 /* Use only the last 9 decimals, so we don't overflow an int */
302 hostnum
= strtol(num
+ max(0,j
-9), NULL
, 10);
307 "In gmx_setup_nodecomm: splitting communicator of size %d\n",
309 fprintf(debug
,"In gmx_setup_nodecomm: hostname '%s', hostnum %d\n",
310 mpi_hostname
,hostnum
);
313 /* The intra-node communicator, split on node number */
314 MPI_Comm_split(cr
->mpi_comm_mygroup
,hostnum
,rank
,&nc
->comm_intra
);
315 MPI_Comm_rank(nc
->comm_intra
,&nc
->rank_intra
);
317 fprintf(debug
,"In gmx_setup_nodecomm: node rank %d rank_intra %d\n",
318 rank
,nc
->rank_intra
);
320 /* The inter-node communicator, split on rank_intra.
321 * We actually only need the one for rank=0,
322 * but it is easier to create them all.
324 MPI_Comm_split(cr
->mpi_comm_mygroup
,nc
->rank_intra
,rank
,&nc
->comm_inter
);
325 /* Check if this really created two step communication */
326 MPI_Comm_size(nc
->comm_inter
,&ng
);
327 MPI_Comm_size(nc
->comm_intra
,&ni
);
329 fprintf(debug
,"In gmx_setup_nodecomm: groups %d, my group size %d\n",
332 if ((ng
> 1 && ng
< n
) || (ni
> 1 && ni
< n
)) {
335 fprintf(fplog
,"Using two step summing over %d groups of on average %.1f processes\n\n",ng
,(real
)n
/(real
)ng
);
336 if (nc
->rank_intra
> 0)
337 MPI_Comm_free(&nc
->comm_inter
);
339 /* One group or all processes in a separate group, use normal summing */
340 MPI_Comm_free(&nc
->comm_inter
);
341 MPI_Comm_free(&nc
->comm_intra
);
348 void gmx_barrier(const t_commrec
*cr
)
351 gmx_call("gmx_barrier");
353 MPI_Barrier(cr
->mpi_comm_mygroup
);
357 void gmx_abort(int noderank
,int nnodes
,int errorno
)
360 gmx_call("gmx_abort");
363 fprintf(stderr
,"Halting program %s\n",ShortProgram());
369 fprintf(stderr
,"Halting parallel program %s on CPU %d out of %d\n",
370 ShortProgram(),noderank
,nnodes
);
374 fprintf(stderr
,"Halting program %s\n",ShortProgram());
378 MPI_Abort(MPI_COMM_WORLD
,errorno
);
384 void gmx_bcast(int nbytes
,void *b
,const t_commrec
*cr
)
387 gmx_call("gmx_bast");
389 MPI_Bcast(b
,nbytes
,MPI_BYTE
,MASTERRANK(cr
),cr
->mpi_comm_mygroup
);
393 void gmx_bcast_sim(int nbytes
,void *b
,const t_commrec
*cr
)
396 gmx_call("gmx_bast");
398 MPI_Bcast(b
,nbytes
,MPI_BYTE
,MASTERRANK(cr
),cr
->mpi_comm_mysim
);
402 void gmx_sumd(int nr
,double r
[],const t_commrec
*cr
)
405 gmx_call("gmx_sumd");
407 #if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREADS)
409 if (cr
->nc
.rank_intra
== 0)
411 /* Use two step summing. */
412 MPI_Reduce(MPI_IN_PLACE
,r
,nr
,MPI_DOUBLE
,MPI_SUM
,0,
414 /* Sum the roots of the internal (intra) buffers. */
415 MPI_Allreduce(MPI_IN_PLACE
,r
,nr
,MPI_DOUBLE
,MPI_SUM
,
420 /* This is here because of the silly MPI specification
421 that MPI_IN_PLACE should be put in sendbuf instead of recvbuf */
422 MPI_Reduce(r
,NULL
,nr
,MPI_DOUBLE
,MPI_SUM
,0,cr
->nc
.comm_intra
);
424 MPI_Bcast(r
,nr
,MPI_DOUBLE
,0,cr
->nc
.comm_intra
);
428 MPI_Allreduce(MPI_IN_PLACE
,r
,nr
,MPI_DOUBLE
,MPI_SUM
,
429 cr
->mpi_comm_mygroup
);
434 if (nr
> cr
->mpb
->dbuf_alloc
) {
435 cr
->mpb
->dbuf_alloc
= nr
;
436 srenew(cr
->mpb
->dbuf
,cr
->mpb
->dbuf_alloc
);
439 /* Use two step summing */
440 MPI_Allreduce(r
,cr
->mpb
->dbuf
,nr
,MPI_DOUBLE
,MPI_SUM
,cr
->nc
.comm_intra
);
441 if (cr
->nc
.rank_intra
== 0) {
442 /* Sum with the buffers reversed */
443 MPI_Allreduce(cr
->mpb
->dbuf
,r
,nr
,MPI_DOUBLE
,MPI_SUM
,
446 MPI_Bcast(r
,nr
,MPI_DOUBLE
,0,cr
->nc
.comm_intra
);
448 MPI_Allreduce(r
,cr
->mpb
->dbuf
,nr
,MPI_DOUBLE
,MPI_SUM
,
449 cr
->mpi_comm_mygroup
);
451 r
[i
] = cr
->mpb
->dbuf
[i
];
457 void gmx_sumf(int nr
,float r
[],const t_commrec
*cr
)
460 gmx_call("gmx_sumf");
462 #if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREADS)
464 /* Use two step summing. */
465 if (cr
->nc
.rank_intra
== 0)
467 MPI_Reduce(MPI_IN_PLACE
,r
,nr
,MPI_FLOAT
,MPI_SUM
,0,
469 /* Sum the roots of the internal (intra) buffers */
470 MPI_Allreduce(MPI_IN_PLACE
,r
,nr
,MPI_FLOAT
,MPI_SUM
,
475 /* This is here because of the silly MPI specification
476 that MPI_IN_PLACE should be put in sendbuf instead of recvbuf */
477 MPI_Reduce(r
,NULL
,nr
,MPI_FLOAT
,MPI_SUM
,0,cr
->nc
.comm_intra
);
479 MPI_Bcast(r
,nr
,MPI_FLOAT
,0,cr
->nc
.comm_intra
);
483 MPI_Allreduce(MPI_IN_PLACE
,r
,nr
,MPI_FLOAT
,MPI_SUM
,cr
->mpi_comm_mygroup
);
488 if (nr
> cr
->mpb
->fbuf_alloc
) {
489 cr
->mpb
->fbuf_alloc
= nr
;
490 srenew(cr
->mpb
->fbuf
,cr
->mpb
->fbuf_alloc
);
493 /* Use two step summing */
494 MPI_Allreduce(r
,cr
->mpb
->fbuf
,nr
,MPI_FLOAT
,MPI_SUM
,cr
->nc
.comm_intra
);
495 if (cr
->nc
.rank_intra
== 0) {
496 /* Sum with the buffers reversed */
497 MPI_Allreduce(cr
->mpb
->fbuf
,r
,nr
,MPI_FLOAT
,MPI_SUM
,
500 MPI_Bcast(r
,nr
,MPI_FLOAT
,0,cr
->nc
.comm_intra
);
502 MPI_Allreduce(r
,cr
->mpb
->fbuf
,nr
,MPI_FLOAT
,MPI_SUM
,
503 cr
->mpi_comm_mygroup
);
505 r
[i
] = cr
->mpb
->fbuf
[i
];
511 void gmx_sumi(int nr
,int r
[],const t_commrec
*cr
)
514 gmx_call("gmx_sumi");
516 #if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREADS)
518 /* Use two step summing */
519 if (cr
->nc
.rank_intra
== 0)
521 MPI_Reduce(MPI_IN_PLACE
,r
,nr
,MPI_INT
,MPI_SUM
,0,cr
->nc
.comm_intra
);
522 /* Sum with the buffers reversed */
523 MPI_Allreduce(MPI_IN_PLACE
,r
,nr
,MPI_INT
,MPI_SUM
,cr
->nc
.comm_inter
);
527 /* This is here because of the silly MPI specification
528 that MPI_IN_PLACE should be put in sendbuf instead of recvbuf */
529 MPI_Reduce(r
,NULL
,nr
,MPI_INT
,MPI_SUM
,0,cr
->nc
.comm_intra
);
531 MPI_Bcast(r
,nr
,MPI_INT
,0,cr
->nc
.comm_intra
);
535 MPI_Allreduce(MPI_IN_PLACE
,r
,nr
,MPI_INT
,MPI_SUM
,cr
->mpi_comm_mygroup
);
540 if (nr
> cr
->mpb
->ibuf_alloc
) {
541 cr
->mpb
->ibuf_alloc
= nr
;
542 srenew(cr
->mpb
->ibuf
,cr
->mpb
->ibuf_alloc
);
545 /* Use two step summing */
546 MPI_Allreduce(r
,cr
->mpb
->ibuf
,nr
,MPI_INT
,MPI_SUM
,cr
->nc
.comm_intra
);
547 if (cr
->nc
.rank_intra
== 0) {
548 /* Sum with the buffers reversed */
549 MPI_Allreduce(cr
->mpb
->ibuf
,r
,nr
,MPI_INT
,MPI_SUM
,cr
->nc
.comm_inter
);
551 MPI_Bcast(r
,nr
,MPI_INT
,0,cr
->nc
.comm_intra
);
553 MPI_Allreduce(r
,cr
->mpb
->ibuf
,nr
,MPI_INT
,MPI_SUM
,cr
->mpi_comm_mygroup
);
555 r
[i
] = cr
->mpb
->ibuf
[i
];
562 void gmx_sumd_comm(int nr
,double r
[],MPI_Comm mpi_comm
)
564 #if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREADS)
565 MPI_Allreduce(MPI_IN_PLACE
,r
,nr
,MPI_DOUBLE
,MPI_SUM
,mpi_comm
);
567 /* this function is only used in code that is not performance critical,
568 (during setup, when comm_rec is not the appropriate communication
569 structure), so this isn't as bad as it looks. */
574 MPI_Allreduce(r
,buf
,nr
,MPI_DOUBLE
,MPI_SUM
,mpi_comm
);
583 void gmx_sumf_comm(int nr
,float r
[],MPI_Comm mpi_comm
)
585 #if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREADS)
586 MPI_Allreduce(MPI_IN_PLACE
,r
,nr
,MPI_FLOAT
,MPI_SUM
,mpi_comm
);
588 /* this function is only used in code that is not performance critical,
589 (during setup, when comm_rec is not the appropriate communication
590 structure), so this isn't as bad as it looks. */
595 MPI_Allreduce(r
,buf
,nr
,MPI_FLOAT
,MPI_SUM
,mpi_comm
);
603 void gmx_sumd_sim(int nr
,double r
[],const gmx_multisim_t
*ms
)
606 gmx_call("gmx_sumd");
608 gmx_sumd_comm(nr
,r
,ms
->mpi_comm_masters
);
612 void gmx_sumf_sim(int nr
,float r
[],const gmx_multisim_t
*ms
)
615 gmx_call("gmx_sumf");
617 gmx_sumf_comm(nr
,r
,ms
->mpi_comm_masters
);
621 void gmx_sumi_sim(int nr
,int r
[], const gmx_multisim_t
*ms
)
624 gmx_call("gmx_sumd");
626 #if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREADS)
627 MPI_Allreduce(MPI_IN_PLACE
,r
,nr
,MPI_INT
,MPI_SUM
,ms
->mpi_comm_masters
);
629 /* this is thread-unsafe, but it will do for now: */
632 if (nr
> ms
->mpb
->ibuf_alloc
) {
633 ms
->mpb
->ibuf_alloc
= nr
;
634 srenew(ms
->mpb
->ibuf
,ms
->mpb
->ibuf_alloc
);
636 MPI_Allreduce(r
,ms
->mpb
->ibuf
,nr
,MPI_INT
,MPI_SUM
,ms
->mpi_comm_masters
);
638 r
[i
] = ms
->mpb
->ibuf
[i
];
643 void gmx_finalize(void)
646 gmx_call("gmx_finalize");
650 /* just as a check; we don't want to finalize twice */
652 MPI_Finalized(&finalized
);
656 /* We sync the processes here to try to avoid problems
657 * with buggy MPI implementations that could cause
658 * unfinished processes to terminate.
660 MPI_Barrier(MPI_COMM_WORLD
);
663 if (DOMAINDECOMP(cr)) {
664 if (cr->npmenodes > 0 || cr->dd->bCartesian)
665 MPI_Comm_free(&cr->mpi_comm_mygroup);
666 if (cr->dd->bCartesian)
667 MPI_Comm_free(&cr->mpi_comm_mysim);
671 /* Apparently certain mpich implementations cause problems
672 * with MPI_Finalize. In that case comment out MPI_Finalize.
675 fprintf(debug
,"Will call MPI_Finalize now\n");
677 ret
= MPI_Finalize();
679 fprintf(debug
,"Return code from MPI_Finalize = %d\n",ret
);