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47 #ifdef HAVE_SYS_TIME_H
52 #include "gmx_fatal.h"
56 #include "gromacs/fileio/futil.h"
57 #include "gromacs/fileio/filenm.h"
58 #include "gromacs/fileio/gmxfio.h"
62 #include "gromacs/utility/exceptions.h"
63 #include "gromacs/utility/gmxmpi.h"
64 #include "gromacs/utility/programinfo.h"
66 /* The source code in this file should be thread-safe.
67 Please keep it that way. */
74 #ifdef GMX_NATIVE_WINDOWS
81 static void par_fn(char *base, int ftp, const t_commrec *cr,
82 gmx_bool bAppendSimId, gmx_bool bAppendNodeId,
83 char buf[], int bufsize)
85 if ((size_t)bufsize < (strlen(base)+10))
87 gmx_mem("Character buffer too small!");
90 /* Copy to buf, and strip extension */
92 buf[strlen(base) - strlen(ftp2ext(fn2ftp(base))) - 1] = '\0';
96 sprintf(buf+strlen(buf), "%d", cr->ms->sim);
100 strcat(buf, "_node");
101 sprintf(buf+strlen(buf), "%d", cr->nodeid);
105 /* Add extension again */
106 strcat(buf, (ftp == efTPX) ? "tpr" : (ftp == efEDR) ? "edr" : ftp2ext(ftp));
109 fprintf(debug, "node %d par_fn '%s'\n", cr->nodeid, buf);
110 if (fn2ftp(buf) == efLOG)
112 fprintf(debug, "log\n");
117 void check_multi_int(FILE *log, const gmx_multisim_t *ms, int val,
122 gmx_bool bCompatible;
124 if (NULL != log && !bQuiet)
126 fprintf(log, "Multi-checking %s ... ", name);
132 "check_multi_int called with a NULL communication pointer");
135 snew(ibuf, ms->nsim);
137 gmx_sumi_sim(ms->nsim, ibuf, ms);
140 for (p = 1; p < ms->nsim; p++)
142 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
147 if (NULL != log && !bQuiet)
149 fprintf(log, "OK\n");
156 fprintf(log, "\n%s is not equal for all subsystems\n", name);
157 for (p = 0; p < ms->nsim; p++)
159 fprintf(log, " subsystem %d: %d\n", p, ibuf[p]);
162 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
168 void check_multi_int64(FILE *log, const gmx_multisim_t *ms,
169 gmx_int64_t val, const char *name,
174 gmx_bool bCompatible;
176 if (NULL != log && !bQuiet)
178 fprintf(log, "Multi-checking %s ... ", name);
184 "check_multi_int called with a NULL communication pointer");
187 snew(ibuf, ms->nsim);
189 gmx_sumli_sim(ms->nsim, ibuf, ms);
192 for (p = 1; p < ms->nsim; p++)
194 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
199 if (NULL != log && !bQuiet)
201 fprintf(log, "OK\n");
208 fprintf(log, "\n%s is not equal for all subsystems\n", name);
209 for (p = 0; p < ms->nsim; p++)
212 /* first make the format string */
213 snprintf(strbuf, 255, " subsystem %%d: %s\n",
215 fprintf(log, strbuf, p, ibuf[p]);
218 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
225 int gmx_gethostname(char *name, size_t len)
229 gmx_incons("gmx_gethostname called with len<8");
231 #if defined(HAVE_UNISTD_H) && !defined(__native_client__)
232 if (gethostname(name, len-1) != 0)
234 strncpy(name, "unknown", 8);
239 strncpy(name, "unknown", 8);
245 void gmx_log_open(const char *lognm, const t_commrec *cr, gmx_bool bMasterOnly,
246 gmx_bool bAppendFiles, FILE** fplog)
249 char buf[256], host[256];
251 char timebuf[STRLEN];
257 /* Communicate the filename for logfile */
258 if (cr->nnodes > 1 && !bMasterOnly
259 #ifdef GMX_THREAD_MPI
260 /* With thread MPI the non-master log files are opened later
261 * when the files names are already known on all nodes.
269 len = strlen(lognm) + 1;
271 gmx_bcast(sizeof(len), &len, cr);
278 tmpnm = gmx_strdup(lognm);
280 gmx_bcast(len*sizeof(*tmpnm), tmpnm, cr);
284 tmpnm = gmx_strdup(lognm);
289 if (!bMasterOnly && !MASTER(cr))
291 /* Since log always ends with '.log' let's use this info */
292 par_fn(tmpnm, efLOG, cr, FALSE, !bMasterOnly, buf, 255);
293 fp = gmx_fio_fopen(buf, bAppendFiles ? "a+" : "w+" );
295 else if (!bAppendFiles)
297 fp = gmx_fio_fopen(tmpnm, bAppendFiles ? "a+" : "w+" );
302 gmx_fatal_set_log_file(fp);
304 /* Get some machine parameters */
305 gmx_gethostname(host, 256);
310 # ifdef GMX_NATIVE_WINDOWS
324 "-----------------------------------------------------------\n"
325 "Restarting from checkpoint, appending to previous log file.\n"
330 gmx_ctime_r(&t, timebuf, STRLEN);
333 "Log file opened on %s"
334 "Host: %s pid: %d nodeid: %d nnodes: %d\n",
335 timebuf, host, pid, cr->nodeid, cr->nnodes);
338 gmx::BinaryInformationSettings settings;
339 settings.extendedInfo(true);
340 settings.copyright(!bAppendFiles);
341 gmx::printBinaryInformation(fp, gmx::ProgramInfo::getInstance(), settings);
343 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
352 void gmx_log_close(FILE *fp)
356 gmx_fatal_set_log_file(NULL);
361 void init_multisystem(t_commrec *cr, int nsim, char **multidirs,
362 int nfile, const t_filenm fnm[], gmx_bool bParFn)
365 int nnodes, nnodpersim, sim, i, ftp;
368 MPI_Group mpi_group_world;
375 gmx_fatal(FARGS, "This binary is compiled without MPI support, can not do multiple simulations.");
380 if (nnodes % nsim != 0)
382 gmx_fatal(FARGS, "The number of nodes (%d) is not a multiple of the number of simulations (%d)", nnodes, nsim);
385 nnodpersim = nnodes/nsim;
386 sim = cr->nodeid/nnodpersim;
390 fprintf(debug, "We have %d simulations, %d nodes per simulation, local simulation is %d\n", nsim, nnodpersim, sim);
398 /* Create a communicator for the master nodes */
399 snew(rank, ms->nsim);
400 for (i = 0; i < ms->nsim; i++)
402 rank[i] = i*nnodpersim;
404 MPI_Comm_group(MPI_COMM_WORLD, &mpi_group_world);
405 MPI_Group_incl(mpi_group_world, nsim, rank, &ms->mpi_group_masters);
407 MPI_Comm_create(MPI_COMM_WORLD, ms->mpi_group_masters,
408 &ms->mpi_comm_masters);
410 #if !defined(MPI_IN_PLACE_EXISTS)
411 /* initialize the MPI_IN_PLACE replacement buffers */
413 ms->mpb->ibuf = NULL;
414 ms->mpb->libuf = NULL;
415 ms->mpb->fbuf = NULL;
416 ms->mpb->dbuf = NULL;
417 ms->mpb->ibuf_alloc = 0;
418 ms->mpb->libuf_alloc = 0;
419 ms->mpb->fbuf_alloc = 0;
420 ms->mpb->dbuf_alloc = 0;
425 /* Reduce the intra-simulation communication */
426 cr->sim_nodeid = cr->nodeid % nnodpersim;
427 cr->nnodes = nnodpersim;
429 MPI_Comm_split(MPI_COMM_WORLD, sim, cr->sim_nodeid, &cr->mpi_comm_mysim);
430 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
431 cr->nodeid = cr->sim_nodeid;
436 fprintf(debug, "This is simulation %d", cr->ms->sim);
439 fprintf(debug, ", local number of nodes %d, local nodeid %d",
440 cr->nnodes, cr->sim_nodeid);
442 fprintf(debug, "\n\n");
449 fprintf(debug, "Changing to directory %s\n", multidirs[cr->ms->sim]);
451 gmx_chdir(multidirs[cr->ms->sim]);
455 /* Patch output and tpx, cpt and rerun input file names */
456 for (i = 0; (i < nfile); i++)
458 /* Because of possible multiple extensions per type we must look
459 * at the actual file name
461 if (is_output(&fnm[i]) ||
462 fnm[i].ftp == efTPX || fnm[i].ftp == efCPT ||
463 strcmp(fnm[i].opt, "-rerun") == 0)
465 ftp = fn2ftp(fnm[i].fns[0]);
466 par_fn(fnm[i].fns[0], ftp, cr, TRUE, FALSE, buf, 255);
467 sfree(fnm[i].fns[0]);
468 fnm[i].fns[0] = gmx_strdup(buf);