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39 #include "gromacs/legacyheaders/main.h"
47 #include "gromacs/fileio/filenm.h"
48 #include "gromacs/fileio/gmxfio.h"
49 #include "gromacs/legacyheaders/copyrite.h"
50 #include "gromacs/legacyheaders/macros.h"
51 #include "gromacs/legacyheaders/network.h"
52 #include "gromacs/legacyheaders/types/commrec.h"
53 #include "gromacs/utility/cstringutil.h"
54 #include "gromacs/utility/exceptions.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/futil.h"
57 #include "gromacs/utility/gmxmpi.h"
58 #include "gromacs/utility/programcontext.h"
59 #include "gromacs/utility/smalloc.h"
60 #include "gromacs/utility/snprintf.h"
61 #include "gromacs/utility/sysinfo.h"
63 /* The source code in this file should be thread-safe.
64 Please keep it that way. */
68 static void par_fn(char *base, int ftp, const t_commrec *cr,
69 gmx_bool bAppendSimId, gmx_bool bAppendNodeId,
70 char buf[], int bufsize)
72 if (static_cast<std::size_t>(bufsize) < (std::strlen(base)+10))
74 gmx_mem("Character buffer too small!");
77 /* Copy to buf, and strip extension */
78 std::strcpy(buf, base);
79 buf[strlen(base) - std::strlen(ftp2ext(fn2ftp(base))) - 1] = '\0';
83 sprintf(buf+strlen(buf), "%d", cr->ms->sim);
87 std::strcat(buf, "_rank");
88 sprintf(buf+strlen(buf), "%d", cr->nodeid);
90 std::strcat(buf, ".");
92 /* Add extension again */
93 std::strcat(buf, (ftp == efTPR) ? "tpr" : (ftp == efEDR) ? "edr" : ftp2ext(ftp));
96 fprintf(debug, "rank %d par_fn '%s'\n", cr->nodeid, buf);
97 if (fn2ftp(buf) == efLOG)
99 fprintf(debug, "log\n");
104 void check_multi_int(FILE *log, const gmx_multisim_t *ms, int val,
109 gmx_bool bCompatible;
111 if (NULL != log && !bQuiet)
113 fprintf(log, "Multi-checking %s ... ", name);
119 "check_multi_int called with a NULL communication pointer");
122 snew(ibuf, ms->nsim);
124 gmx_sumi_sim(ms->nsim, ibuf, ms);
127 for (p = 1; p < ms->nsim; p++)
129 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
134 if (NULL != log && !bQuiet)
136 fprintf(log, "OK\n");
143 fprintf(log, "\n%s is not equal for all subsystems\n", name);
144 for (p = 0; p < ms->nsim; p++)
146 fprintf(log, " subsystem %d: %d\n", p, ibuf[p]);
149 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
155 void check_multi_int64(FILE *log, const gmx_multisim_t *ms,
156 gmx_int64_t val, const char *name,
161 gmx_bool bCompatible;
163 if (NULL != log && !bQuiet)
165 fprintf(log, "Multi-checking %s ... ", name);
171 "check_multi_int called with a NULL communication pointer");
174 snew(ibuf, ms->nsim);
176 gmx_sumli_sim(ms->nsim, ibuf, ms);
179 for (p = 1; p < ms->nsim; p++)
181 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
186 if (NULL != log && !bQuiet)
188 fprintf(log, "OK\n");
195 fprintf(log, "\n%s is not equal for all subsystems\n", name);
196 for (p = 0; p < ms->nsim; p++)
199 /* first make the format string */
200 snprintf(strbuf, 255, " subsystem %%d: %s\n",
202 fprintf(log, strbuf, p, ibuf[p]);
205 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
212 void gmx_log_open(const char *lognm, const t_commrec *cr,
213 gmx_bool bAppendFiles, FILE** fplog)
217 char timebuf[STRLEN];
224 fp = gmx_fio_fopen(lognm, bAppendFiles ? "a+" : "w+" );
227 gmx_fatal_set_log_file(fp);
229 /* Get some machine parameters */
230 gmx_gethostname(host, 256);
232 gmx_format_current_time(timebuf, STRLEN);
239 "-----------------------------------------------------------\n"
240 "Restarting from checkpoint, appending to previous log file.\n"
246 "Log file opened on %s"
247 "Host: %s pid: %d rank ID: %d number of ranks: %d\n",
248 timebuf, host, pid, cr->nodeid, cr->nnodes);
251 gmx::BinaryInformationSettings settings;
252 settings.extendedInfo(true);
253 settings.copyright(!bAppendFiles);
254 gmx::printBinaryInformation(fp, gmx::getProgramContext(), settings);
256 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
265 void gmx_log_close(FILE *fp)
269 gmx_fatal_set_log_file(NULL);
274 void init_multisystem(t_commrec *cr, int nsim, char **multidirs,
275 int nfile, const t_filenm fnm[], gmx_bool bParFn)
278 int nnodes, nnodpersim, sim, i, ftp;
281 MPI_Group mpi_group_world;
288 gmx_fatal(FARGS, "This binary is compiled without MPI support, can not do multiple simulations.");
293 if (nnodes % nsim != 0)
295 gmx_fatal(FARGS, "The number of ranks (%d) is not a multiple of the number of simulations (%d)", nnodes, nsim);
298 nnodpersim = nnodes/nsim;
299 sim = cr->nodeid/nnodpersim;
303 fprintf(debug, "We have %d simulations, %d ranks per simulation, local simulation is %d\n", nsim, nnodpersim, sim);
311 /* Create a communicator for the master nodes */
312 snew(rank, ms->nsim);
313 for (i = 0; i < ms->nsim; i++)
315 rank[i] = i*nnodpersim;
317 MPI_Comm_group(MPI_COMM_WORLD, &mpi_group_world);
318 MPI_Group_incl(mpi_group_world, nsim, rank, &ms->mpi_group_masters);
320 MPI_Comm_create(MPI_COMM_WORLD, ms->mpi_group_masters,
321 &ms->mpi_comm_masters);
323 #if !defined(MPI_IN_PLACE_EXISTS)
324 /* initialize the MPI_IN_PLACE replacement buffers */
326 ms->mpb->ibuf = NULL;
327 ms->mpb->libuf = NULL;
328 ms->mpb->fbuf = NULL;
329 ms->mpb->dbuf = NULL;
330 ms->mpb->ibuf_alloc = 0;
331 ms->mpb->libuf_alloc = 0;
332 ms->mpb->fbuf_alloc = 0;
333 ms->mpb->dbuf_alloc = 0;
338 /* Reduce the intra-simulation communication */
339 cr->sim_nodeid = cr->nodeid % nnodpersim;
340 cr->nnodes = nnodpersim;
342 MPI_Comm_split(MPI_COMM_WORLD, sim, cr->sim_nodeid, &cr->mpi_comm_mysim);
343 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
344 cr->nodeid = cr->sim_nodeid;
349 fprintf(debug, "This is simulation %d", cr->ms->sim);
352 fprintf(debug, ", local number of ranks %d, local rank ID %d",
353 cr->nnodes, cr->sim_nodeid);
355 fprintf(debug, "\n\n");
362 fprintf(debug, "Changing to directory %s\n", multidirs[cr->ms->sim]);
364 gmx_chdir(multidirs[cr->ms->sim]);
368 /* Patch output and tpx, cpt and rerun input file names */
369 for (i = 0; (i < nfile); i++)
371 /* Because of possible multiple extensions per type we must look
372 * at the actual file name
374 if (is_output(&fnm[i]) ||
375 fnm[i].ftp == efTPR || fnm[i].ftp == efCPT ||
376 strcmp(fnm[i].opt, "-rerun") == 0)
378 ftp = fn2ftp(fnm[i].fns[0]);
379 par_fn(fnm[i].fns[0], ftp, cr, TRUE, FALSE, buf, 255);
380 sfree(fnm[i].fns[0]);
381 fnm[i].fns[0] = gmx_strdup(buf);