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39 #include "gromacs/utility/gmx_header_config.h"
47 #ifdef HAVE_SYS_TIME_H
52 #include "gmx_fatal.h"
62 #include "thread_mpi.h"
65 /* The source code in this file should be thread-safe.
66 Please keep it that way. */
73 #ifdef GMX_NATIVE_WINDOWS
78 /* Portable version of ctime_r implemented in src/gmxlib/string2.c, but we do not want it declared in public installed headers */
80 gmx_ctime_r(const time_t *clock,char *buf, int n);
86 static void par_fn(char *base,int ftp,const t_commrec *cr,
87 gmx_bool bAppendSimId,gmx_bool bAppendNodeId,
88 char buf[],int bufsize)
92 if((size_t)bufsize<(strlen(base)+10))
93 gmx_mem("Character buffer too small!");
95 /* Copy to buf, and strip extension */
97 buf[strlen(base) - strlen(ftp2ext(fn2ftp(base))) - 1] = '\0';
100 sprintf(buf+strlen(buf),"%d",cr->ms->sim);
104 sprintf(buf+strlen(buf),"%d",cr->nodeid);
108 /* Add extension again */
109 strcat(buf,(ftp == efTPX) ? "tpr" : (ftp == efEDR) ? "edr" : ftp2ext(ftp));
112 fprintf(debug, "node %d par_fn '%s'\n",cr->nodeid,buf);
113 if (fn2ftp(buf) == efLOG)
115 fprintf(debug,"log\n");
120 void check_multi_int(FILE *log,const gmx_multisim_t *ms,int val,
124 gmx_bool bCompatible;
127 fprintf(log,"Multi-checking %s ... ",name);
131 "check_multi_int called with a NULL communication pointer");
135 gmx_sumi_sim(ms->nsim,ibuf,ms);
138 for(p=1; p<ms->nsim; p++)
139 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
150 fprintf(log,"\n%s is not equal for all subsystems\n",name);
151 for(p=0; p<ms->nsim; p++)
152 fprintf(log," subsystem %d: %d\n",p,ibuf[p]);
154 gmx_fatal(FARGS,"The %d subsystems are not compatible\n",ms->nsim);
160 void check_multi_large_int(FILE *log,const gmx_multisim_t *ms,
161 gmx_large_int_t val, const char *name)
163 gmx_large_int_t *ibuf;
165 gmx_bool bCompatible;
168 fprintf(log,"Multi-checking %s ... ",name);
172 "check_multi_int called with a NULL communication pointer");
176 gmx_sumli_sim(ms->nsim,ibuf,ms);
179 for(p=1; p<ms->nsim; p++)
180 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
191 fprintf(log,"\n%s is not equal for all subsystems\n",name);
192 for(p=0; p<ms->nsim; p++)
195 /* first make the format string */
196 snprintf(strbuf, 255, " subsystem %%d: %s\n",
198 fprintf(log,strbuf,p,ibuf[p]);
201 gmx_fatal(FARGS,"The %d subsystems are not compatible\n",ms->nsim);
208 char *gmx_gethostname(char *name, size_t len)
212 gmx_incons("gmx_gethostname called with len<8");
215 if (gethostname(name, len-1) != 0)
217 strncpy(name, "unknown",8);
220 strncpy(name, "unknown",8);
227 void gmx_log_open(const char *lognm,const t_commrec *cr,gmx_bool bMasterOnly,
228 gmx_bool bAppendFiles, FILE** fplog)
231 char buf[256],host[256];
233 char timebuf[STRLEN];
239 /* Communicate the filename for logfile */
240 if (cr->nnodes > 1 && !bMasterOnly
241 #ifdef GMX_THREAD_MPI
242 /* With thread MPI the non-master log files are opened later
243 * when the files names are already known on all nodes.
251 len = strlen(lognm) + 1;
253 gmx_bcast(sizeof(len),&len,cr);
260 tmpnm=gmx_strdup(lognm);
262 gmx_bcast(len*sizeof(*tmpnm),tmpnm,cr);
266 tmpnm=gmx_strdup(lognm);
271 if (!bMasterOnly && !MASTER(cr))
273 /* Since log always ends with '.log' let's use this info */
274 par_fn(tmpnm,efLOG,cr,FALSE,!bMasterOnly,buf,255);
275 fp = gmx_fio_fopen(buf, bAppendFiles ? "a+" : "w+" );
277 else if (!bAppendFiles)
279 fp = gmx_fio_fopen(tmpnm, bAppendFiles ? "a+" : "w+" );
284 gmx_fatal_set_log_file(fp);
286 /* Get some machine parameters */
287 gmx_gethostname(host,256);
292 # ifdef GMX_NATIVE_WINDOWS
306 "-----------------------------------------------------------\n"
307 "Restarting from checkpoint, appending to previous log file.\n"
312 gmx_ctime_r(&t,timebuf,STRLEN);
315 "Log file opened on %s"
316 "Host: %s pid: %d nodeid: %d nnodes: %d\n",
317 timebuf,host,pid,cr->nodeid,cr->nnodes);
320 "Build os/architecture: %s\n"
321 "Build CPU Vendor: %s Brand: %s\n"
322 "Build CPU Family: %d Model: %d Stepping: %d\n"
323 "Build CPU Features: %s\n"
326 BUILD_TIME,BUILD_USER,BUILD_HOST,
327 BUILD_CPU_VENDOR,BUILD_CPU_BRAND,
328 BUILD_CPU_FAMILY,BUILD_CPU_MODEL,BUILD_CPU_STEPPING,
329 BUILD_CPU_FEATURES,BUILD_COMPILER,BUILD_CFLAGS);
337 void gmx_log_close(FILE *fp)
340 gmx_fatal_set_log_file(NULL);
345 static void comm_args(const t_commrec *cr,int *argc,char ***argv)
350 gmx_bcast(sizeof(*argc),argc,cr);
354 fprintf(stderr,"NODEID=%d argc=%d\n",cr->nodeid,*argc);
355 for(i=0; (i<*argc); i++) {
357 len = strlen((*argv)[i])+1;
358 gmx_bcast(sizeof(len),&len,cr);
360 snew((*argv)[i],len);
361 /*gmx_bcast(len*sizeof((*argv)[i][0]),(*argv)[i],cr);*/
362 gmx_bcast(len*sizeof(char),(*argv)[i],cr);
367 void init_multisystem(t_commrec *cr,int nsim, char **multidirs,
368 int nfile, const t_filenm fnm[],gmx_bool bParFn)
371 int nnodes,nnodpersim,sim,i,ftp;
374 MPI_Group mpi_group_world;
381 gmx_fatal(FARGS,"This binary is compiled without MPI support, can not do multiple simulations.");
386 if (nnodes % nsim != 0)
388 gmx_fatal(FARGS,"The number of nodes (%d) is not a multiple of the number of simulations (%d)",nnodes,nsim);
391 nnodpersim = nnodes/nsim;
392 sim = cr->nodeid/nnodpersim;
396 fprintf(debug,"We have %d simulations, %d nodes per simulation, local simulation is %d\n",nsim,nnodpersim,sim);
404 /* Create a communicator for the master nodes */
406 for(i=0; i<ms->nsim; i++)
408 rank[i] = i*nnodpersim;
410 MPI_Comm_group(MPI_COMM_WORLD,&mpi_group_world);
411 MPI_Group_incl(mpi_group_world,nsim,rank,&ms->mpi_group_masters);
413 MPI_Comm_create(MPI_COMM_WORLD,ms->mpi_group_masters,
414 &ms->mpi_comm_masters);
416 #if !defined(GMX_THREAD_MPI) && !defined(MPI_IN_PLACE_EXISTS)
417 /* initialize the MPI_IN_PLACE replacement buffers */
423 ms->mpb->ibuf_alloc=0;
424 ms->mpb->libuf_alloc=0;
425 ms->mpb->fbuf_alloc=0;
426 ms->mpb->dbuf_alloc=0;
431 /* Reduce the intra-simulation communication */
432 cr->sim_nodeid = cr->nodeid % nnodpersim;
433 cr->nnodes = nnodpersim;
435 MPI_Comm_split(MPI_COMM_WORLD,sim,cr->sim_nodeid,&cr->mpi_comm_mysim);
436 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
437 cr->nodeid = cr->sim_nodeid;
442 fprintf(debug,"This is simulation %d",cr->ms->sim);
445 fprintf(debug,", local number of nodes %d, local nodeid %d",
446 cr->nnodes,cr->sim_nodeid);
448 fprintf(debug,"\n\n");
456 fprintf(debug,"Changing to directory %s\n",multidirs[cr->ms->sim]);
458 gmx_chdir(multidirs[cr->ms->sim]);
462 /* Patch output and tpx, cpt and rerun input file names */
463 for(i=0; (i<nfile); i++)
465 /* Because of possible multiple extensions per type we must look
466 * at the actual file name
468 if (is_output(&fnm[i]) ||
469 fnm[i].ftp == efTPX || fnm[i].ftp == efCPT ||
470 strcmp(fnm[i].opt,"-rerun") == 0)
472 ftp = fn2ftp(fnm[i].fns[0]);
473 par_fn(fnm[i].fns[0],ftp,cr,TRUE,FALSE,buf,255);
474 sfree(fnm[i].fns[0]);
475 fnm[i].fns[0] = gmx_strdup(buf);
481 t_commrec *init_par(int *argc,char ***argv_ptr)
490 argv = argv_ptr ? *argv_ptr : NULL;
492 #if defined GMX_MPI && !defined GMX_THREAD_MPI
493 cr->sim_nodeid = gmx_setup(argc,argv,&cr->nnodes);
495 if (!PAR(cr) && (cr->sim_nodeid != 0))
497 gmx_comm("(!PAR(cr) && (cr->sim_nodeid != 0))");
500 cr->mpi_comm_mysim = MPI_COMM_WORLD;
501 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
503 /* These should never be accessed */
504 cr->mpi_comm_mysim = NULL;
505 cr->mpi_comm_mygroup = NULL;
510 cr->nodeid = cr->sim_nodeid;
512 cr->duty = (DUTY_PP | DUTY_PME);
514 /* Communicate arguments if parallel */
515 #ifndef GMX_THREAD_MPI
518 comm_args(cr,argc,argv_ptr);
520 #endif /* GMX_THREAD_MPI */
523 #if !defined(GMX_THREAD_MPI) && !defined(MPI_IN_PLACE_EXISTS)
524 /* initialize the MPI_IN_PLACE replacement buffers */
530 cr->mpb->ibuf_alloc=0;
531 cr->mpb->libuf_alloc=0;
532 cr->mpb->fbuf_alloc=0;
533 cr->mpb->dbuf_alloc=0;
540 t_commrec *init_par_threads(const t_commrec *cro)
542 #ifdef GMX_THREAD_MPI
546 /* make a thread-specific commrec */
548 /* now copy the whole thing, so settings like the number of PME nodes
552 /* and we start setting our own thread-specific values for things */
553 MPI_Initialized(&initialized);
556 gmx_comm("Initializing threads without comm");
558 /* once threads will be used together with MPI, we'll
559 fill the cr structure with distinct data here. This might even work: */
560 cr->sim_nodeid = gmx_setup(0,NULL, &cr->nnodes);
562 cr->mpi_comm_mysim = MPI_COMM_WORLD;
563 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
564 cr->nodeid = cr->sim_nodeid;
565 cr->duty = (DUTY_PP | DUTY_PME);