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39 #include "gromacs/legacyheaders/main.h"
49 #include "gromacs/fileio/filenm.h"
50 #include "gromacs/fileio/gmxfio.h"
51 #include "gromacs/legacyheaders/copyrite.h"
52 #include "gromacs/legacyheaders/macros.h"
53 #include "gromacs/legacyheaders/network.h"
54 #include "gromacs/legacyheaders/types/commrec.h"
55 #include "gromacs/utility/basenetwork.h"
56 #include "gromacs/utility/cstringutil.h"
57 #include "gromacs/utility/exceptions.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/futil.h"
60 #include "gromacs/utility/gmxmpi.h"
61 #include "gromacs/utility/programcontext.h"
62 #include "gromacs/utility/smalloc.h"
63 #include "gromacs/utility/sysinfo.h"
65 /* The source code in this file should be thread-safe.
66 Please keep it that way. */
70 static void par_fn(char *base, int ftp, const t_commrec *cr,
71 gmx_bool bAppendSimId, gmx_bool bAppendNodeId,
72 char buf[], int bufsize)
74 if ((size_t)bufsize < (strlen(base)+10))
76 gmx_mem("Character buffer too small!");
79 /* Copy to buf, and strip extension */
81 buf[strlen(base) - strlen(ftp2ext(fn2ftp(base))) - 1] = '\0';
85 sprintf(buf+strlen(buf), "%d", cr->ms->sim);
90 sprintf(buf+strlen(buf), "%d", cr->nodeid);
94 /* Add extension again */
95 strcat(buf, (ftp == efTPR) ? "tpr" : (ftp == efEDR) ? "edr" : ftp2ext(ftp));
98 fprintf(debug, "rank %d par_fn '%s'\n", cr->nodeid, buf);
99 if (fn2ftp(buf) == efLOG)
101 fprintf(debug, "log\n");
106 void check_multi_int(FILE *log, const gmx_multisim_t *ms, int val,
111 gmx_bool bCompatible;
113 if (NULL != log && !bQuiet)
115 fprintf(log, "Multi-checking %s ... ", name);
121 "check_multi_int called with a NULL communication pointer");
124 snew(ibuf, ms->nsim);
126 gmx_sumi_sim(ms->nsim, ibuf, ms);
129 for (p = 1; p < ms->nsim; p++)
131 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
136 if (NULL != log && !bQuiet)
138 fprintf(log, "OK\n");
145 fprintf(log, "\n%s is not equal for all subsystems\n", name);
146 for (p = 0; p < ms->nsim; p++)
148 fprintf(log, " subsystem %d: %d\n", p, ibuf[p]);
151 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
157 void check_multi_int64(FILE *log, const gmx_multisim_t *ms,
158 gmx_int64_t val, const char *name,
163 gmx_bool bCompatible;
165 if (NULL != log && !bQuiet)
167 fprintf(log, "Multi-checking %s ... ", name);
173 "check_multi_int called with a NULL communication pointer");
176 snew(ibuf, ms->nsim);
178 gmx_sumli_sim(ms->nsim, ibuf, ms);
181 for (p = 1; p < ms->nsim; p++)
183 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
188 if (NULL != log && !bQuiet)
190 fprintf(log, "OK\n");
197 fprintf(log, "\n%s is not equal for all subsystems\n", name);
198 for (p = 0; p < ms->nsim; p++)
201 /* first make the format string */
202 snprintf(strbuf, 255, " subsystem %%d: %s\n",
204 fprintf(log, strbuf, p, ibuf[p]);
207 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
214 void gmx_log_open(const char *lognm, const t_commrec *cr,
215 gmx_bool bAppendFiles, FILE** fplog)
220 char timebuf[STRLEN];
227 fp = gmx_fio_fopen(lognm, bAppendFiles ? "a+" : "w+" );
230 gmx_fatal_set_log_file(fp);
232 /* Get some machine parameters */
233 gmx_gethostname(host, 256);
244 "-----------------------------------------------------------\n"
245 "Restarting from checkpoint, appending to previous log file.\n"
250 gmx_ctime_r(&t, timebuf, STRLEN);
253 "Log file opened on %s"
254 "Host: %s pid: %d rank ID: %d number of ranks: %d\n",
255 timebuf, host, pid, cr->nodeid, cr->nnodes);
258 gmx::BinaryInformationSettings settings;
259 settings.extendedInfo(true);
260 settings.copyright(!bAppendFiles);
261 gmx::printBinaryInformation(fp, gmx::getProgramContext(), settings);
263 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
272 void gmx_log_close(FILE *fp)
276 gmx_fatal_set_log_file(NULL);
281 void init_multisystem(t_commrec *cr, int nsim, char **multidirs,
282 int nfile, const t_filenm fnm[], gmx_bool bParFn)
285 int nnodes, nnodpersim, sim, i, ftp;
288 MPI_Group mpi_group_world;
295 gmx_fatal(FARGS, "This binary is compiled without MPI support, can not do multiple simulations.");
300 if (nnodes % nsim != 0)
302 gmx_fatal(FARGS, "The number of ranks (%d) is not a multiple of the number of simulations (%d)", nnodes, nsim);
305 nnodpersim = nnodes/nsim;
306 sim = cr->nodeid/nnodpersim;
310 fprintf(debug, "We have %d simulations, %d ranks per simulation, local simulation is %d\n", nsim, nnodpersim, sim);
318 /* Create a communicator for the master nodes */
319 snew(rank, ms->nsim);
320 for (i = 0; i < ms->nsim; i++)
322 rank[i] = i*nnodpersim;
324 MPI_Comm_group(MPI_COMM_WORLD, &mpi_group_world);
325 MPI_Group_incl(mpi_group_world, nsim, rank, &ms->mpi_group_masters);
327 MPI_Comm_create(MPI_COMM_WORLD, ms->mpi_group_masters,
328 &ms->mpi_comm_masters);
330 #if !defined(MPI_IN_PLACE_EXISTS)
331 /* initialize the MPI_IN_PLACE replacement buffers */
333 ms->mpb->ibuf = NULL;
334 ms->mpb->libuf = NULL;
335 ms->mpb->fbuf = NULL;
336 ms->mpb->dbuf = NULL;
337 ms->mpb->ibuf_alloc = 0;
338 ms->mpb->libuf_alloc = 0;
339 ms->mpb->fbuf_alloc = 0;
340 ms->mpb->dbuf_alloc = 0;
345 /* Reduce the intra-simulation communication */
346 cr->sim_nodeid = cr->nodeid % nnodpersim;
347 cr->nnodes = nnodpersim;
349 MPI_Comm_split(MPI_COMM_WORLD, sim, cr->sim_nodeid, &cr->mpi_comm_mysim);
350 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
351 cr->nodeid = cr->sim_nodeid;
356 fprintf(debug, "This is simulation %d", cr->ms->sim);
359 fprintf(debug, ", local number of ranks %d, local rank ID %d",
360 cr->nnodes, cr->sim_nodeid);
362 fprintf(debug, "\n\n");
369 fprintf(debug, "Changing to directory %s\n", multidirs[cr->ms->sim]);
371 gmx_chdir(multidirs[cr->ms->sim]);
375 /* Patch output and tpx, cpt and rerun input file names */
376 for (i = 0; (i < nfile); i++)
378 /* Because of possible multiple extensions per type we must look
379 * at the actual file name
381 if (is_output(&fnm[i]) ||
382 fnm[i].ftp == efTPR || fnm[i].ftp == efCPT ||
383 strcmp(fnm[i].opt, "-rerun") == 0)
385 ftp = fn2ftp(fnm[i].fns[0]);
386 par_fn(fnm[i].fns[0], ftp, cr, TRUE, FALSE, buf, 255);
387 sfree(fnm[i].fns[0]);
388 fnm[i].fns[0] = gmx_strdup(buf);