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47 #ifdef HAVE_SYS_TIME_H
53 #ifdef GMX_NATIVE_WINDOWS
57 #include "types/commrec.h"
61 #include "gromacs/utility/futil.h"
62 #include "gromacs/fileio/filenm.h"
63 #include "gromacs/fileio/gmxfio.h"
66 #include "gromacs/utility/basenetwork.h"
67 #include "gromacs/utility/cstringutil.h"
68 #include "gromacs/utility/exceptions.h"
69 #include "gromacs/utility/fatalerror.h"
70 #include "gromacs/utility/gmxmpi.h"
71 #include "gromacs/utility/programcontext.h"
72 #include "gromacs/utility/smalloc.h"
74 /* The source code in this file should be thread-safe.
75 Please keep it that way. */
79 static void par_fn(char *base, int ftp, const t_commrec *cr,
80 gmx_bool bAppendSimId, gmx_bool bAppendNodeId,
81 char buf[], int bufsize)
83 if ((size_t)bufsize < (strlen(base)+10))
85 gmx_mem("Character buffer too small!");
88 /* Copy to buf, and strip extension */
90 buf[strlen(base) - strlen(ftp2ext(fn2ftp(base))) - 1] = '\0';
94 sprintf(buf+strlen(buf), "%d", cr->ms->sim);
99 sprintf(buf+strlen(buf), "%d", cr->nodeid);
103 /* Add extension again */
104 strcat(buf, (ftp == efTPX) ? "tpr" : (ftp == efEDR) ? "edr" : ftp2ext(ftp));
107 fprintf(debug, "node %d par_fn '%s'\n", cr->nodeid, buf);
108 if (fn2ftp(buf) == efLOG)
110 fprintf(debug, "log\n");
115 void check_multi_int(FILE *log, const gmx_multisim_t *ms, int val,
120 gmx_bool bCompatible;
122 if (NULL != log && !bQuiet)
124 fprintf(log, "Multi-checking %s ... ", name);
130 "check_multi_int called with a NULL communication pointer");
133 snew(ibuf, ms->nsim);
135 gmx_sumi_sim(ms->nsim, ibuf, ms);
138 for (p = 1; p < ms->nsim; p++)
140 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
145 if (NULL != log && !bQuiet)
147 fprintf(log, "OK\n");
154 fprintf(log, "\n%s is not equal for all subsystems\n", name);
155 for (p = 0; p < ms->nsim; p++)
157 fprintf(log, " subsystem %d: %d\n", p, ibuf[p]);
160 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
166 void check_multi_int64(FILE *log, const gmx_multisim_t *ms,
167 gmx_int64_t val, const char *name,
172 gmx_bool bCompatible;
174 if (NULL != log && !bQuiet)
176 fprintf(log, "Multi-checking %s ... ", name);
182 "check_multi_int called with a NULL communication pointer");
185 snew(ibuf, ms->nsim);
187 gmx_sumli_sim(ms->nsim, ibuf, ms);
190 for (p = 1; p < ms->nsim; p++)
192 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
197 if (NULL != log && !bQuiet)
199 fprintf(log, "OK\n");
206 fprintf(log, "\n%s is not equal for all subsystems\n", name);
207 for (p = 0; p < ms->nsim; p++)
210 /* first make the format string */
211 snprintf(strbuf, 255, " subsystem %%d: %s\n",
213 fprintf(log, strbuf, p, ibuf[p]);
216 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
223 void gmx_log_open(const char *lognm, const t_commrec *cr, gmx_bool bMasterOnly,
224 gmx_bool bAppendFiles, FILE** fplog)
227 char buf[256], host[256];
229 char timebuf[STRLEN];
235 /* Communicate the filename for logfile */
236 if (cr->nnodes > 1 && !bMasterOnly
237 #ifdef GMX_THREAD_MPI
238 /* With thread MPI the non-master log files are opened later
239 * when the files names are already known on all nodes.
247 len = strlen(lognm) + 1;
249 gmx_bcast(sizeof(len), &len, cr);
256 tmpnm = gmx_strdup(lognm);
258 gmx_bcast(len*sizeof(*tmpnm), tmpnm, cr);
262 tmpnm = gmx_strdup(lognm);
267 if (!bMasterOnly && !MASTER(cr))
269 /* Since log always ends with '.log' let's use this info */
270 par_fn(tmpnm, efLOG, cr, FALSE, !bMasterOnly, buf, 255);
271 fp = gmx_fio_fopen(buf, bAppendFiles ? "a+" : "w+" );
273 else if (!bAppendFiles)
275 fp = gmx_fio_fopen(tmpnm, bAppendFiles ? "a+" : "w+" );
280 gmx_fatal_set_log_file(fp);
282 /* Get some machine parameters */
283 gmx_gethostname(host, 256);
288 # ifdef GMX_NATIVE_WINDOWS
302 "-----------------------------------------------------------\n"
303 "Restarting from checkpoint, appending to previous log file.\n"
308 gmx_ctime_r(&t, timebuf, STRLEN);
311 "Log file opened on %s"
312 "Host: %s pid: %d nodeid: %d nnodes: %d\n",
313 timebuf, host, pid, cr->nodeid, cr->nnodes);
316 gmx::BinaryInformationSettings settings;
317 settings.extendedInfo(true);
318 settings.copyright(!bAppendFiles);
319 gmx::printBinaryInformation(fp, gmx::getProgramContext(), settings);
321 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
330 void gmx_log_close(FILE *fp)
334 gmx_fatal_set_log_file(NULL);
339 void init_multisystem(t_commrec *cr, int nsim, char **multidirs,
340 int nfile, const t_filenm fnm[], gmx_bool bParFn)
343 int nnodes, nnodpersim, sim, i, ftp;
346 MPI_Group mpi_group_world;
353 gmx_fatal(FARGS, "This binary is compiled without MPI support, can not do multiple simulations.");
358 if (nnodes % nsim != 0)
360 gmx_fatal(FARGS, "The number of nodes (%d) is not a multiple of the number of simulations (%d)", nnodes, nsim);
363 nnodpersim = nnodes/nsim;
364 sim = cr->nodeid/nnodpersim;
368 fprintf(debug, "We have %d simulations, %d nodes per simulation, local simulation is %d\n", nsim, nnodpersim, sim);
376 /* Create a communicator for the master nodes */
377 snew(rank, ms->nsim);
378 for (i = 0; i < ms->nsim; i++)
380 rank[i] = i*nnodpersim;
382 MPI_Comm_group(MPI_COMM_WORLD, &mpi_group_world);
383 MPI_Group_incl(mpi_group_world, nsim, rank, &ms->mpi_group_masters);
385 MPI_Comm_create(MPI_COMM_WORLD, ms->mpi_group_masters,
386 &ms->mpi_comm_masters);
388 #if !defined(MPI_IN_PLACE_EXISTS)
389 /* initialize the MPI_IN_PLACE replacement buffers */
391 ms->mpb->ibuf = NULL;
392 ms->mpb->libuf = NULL;
393 ms->mpb->fbuf = NULL;
394 ms->mpb->dbuf = NULL;
395 ms->mpb->ibuf_alloc = 0;
396 ms->mpb->libuf_alloc = 0;
397 ms->mpb->fbuf_alloc = 0;
398 ms->mpb->dbuf_alloc = 0;
403 /* Reduce the intra-simulation communication */
404 cr->sim_nodeid = cr->nodeid % nnodpersim;
405 cr->nnodes = nnodpersim;
407 MPI_Comm_split(MPI_COMM_WORLD, sim, cr->sim_nodeid, &cr->mpi_comm_mysim);
408 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
409 cr->nodeid = cr->sim_nodeid;
414 fprintf(debug, "This is simulation %d", cr->ms->sim);
417 fprintf(debug, ", local number of nodes %d, local nodeid %d",
418 cr->nnodes, cr->sim_nodeid);
420 fprintf(debug, "\n\n");
427 fprintf(debug, "Changing to directory %s\n", multidirs[cr->ms->sim]);
429 gmx_chdir(multidirs[cr->ms->sim]);
433 /* Patch output and tpx, cpt and rerun input file names */
434 for (i = 0; (i < nfile); i++)
436 /* Because of possible multiple extensions per type we must look
437 * at the actual file name
439 if (is_output(&fnm[i]) ||
440 fnm[i].ftp == efTPX || fnm[i].ftp == efCPT ||
441 strcmp(fnm[i].opt, "-rerun") == 0)
443 ftp = fn2ftp(fnm[i].fns[0]);
444 par_fn(fnm[i].fns[0], ftp, cr, TRUE, FALSE, buf, 255);
445 sfree(fnm[i].fns[0]);
446 fnm[i].fns[0] = gmx_strdup(buf);