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39 #include "gromacs/legacyheaders/main.h"
48 #include "gromacs/fileio/filenm.h"
49 #include "gromacs/fileio/gmxfio.h"
50 #include "gromacs/legacyheaders/copyrite.h"
51 #include "gromacs/legacyheaders/macros.h"
52 #include "gromacs/legacyheaders/network.h"
53 #include "gromacs/legacyheaders/types/commrec.h"
54 #include "gromacs/utility/cstringutil.h"
55 #include "gromacs/utility/exceptions.h"
56 #include "gromacs/utility/fatalerror.h"
57 #include "gromacs/utility/futil.h"
58 #include "gromacs/utility/gmxmpi.h"
59 #include "gromacs/utility/programcontext.h"
60 #include "gromacs/utility/smalloc.h"
61 #include "gromacs/utility/snprintf.h"
62 #include "gromacs/utility/sysinfo.h"
64 /* The source code in this file should be thread-safe.
65 Please keep it that way. */
69 static void par_fn(char *base, int ftp, const t_commrec *cr,
70 gmx_bool bAppendSimId, gmx_bool bAppendNodeId,
71 char buf[], int bufsize)
73 if ((size_t)bufsize < (strlen(base)+10))
75 gmx_mem("Character buffer too small!");
78 /* Copy to buf, and strip extension */
80 buf[strlen(base) - strlen(ftp2ext(fn2ftp(base))) - 1] = '\0';
84 sprintf(buf+strlen(buf), "%d", cr->ms->sim);
89 sprintf(buf+strlen(buf), "%d", cr->nodeid);
93 /* Add extension again */
94 strcat(buf, (ftp == efTPR) ? "tpr" : (ftp == efEDR) ? "edr" : ftp2ext(ftp));
97 fprintf(debug, "rank %d par_fn '%s'\n", cr->nodeid, buf);
98 if (fn2ftp(buf) == efLOG)
100 fprintf(debug, "log\n");
105 void check_multi_int(FILE *log, const gmx_multisim_t *ms, int val,
110 gmx_bool bCompatible;
112 if (NULL != log && !bQuiet)
114 fprintf(log, "Multi-checking %s ... ", name);
120 "check_multi_int called with a NULL communication pointer");
123 snew(ibuf, ms->nsim);
125 gmx_sumi_sim(ms->nsim, ibuf, ms);
128 for (p = 1; p < ms->nsim; p++)
130 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
135 if (NULL != log && !bQuiet)
137 fprintf(log, "OK\n");
144 fprintf(log, "\n%s is not equal for all subsystems\n", name);
145 for (p = 0; p < ms->nsim; p++)
147 fprintf(log, " subsystem %d: %d\n", p, ibuf[p]);
150 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
156 void check_multi_int64(FILE *log, const gmx_multisim_t *ms,
157 gmx_int64_t val, const char *name,
162 gmx_bool bCompatible;
164 if (NULL != log && !bQuiet)
166 fprintf(log, "Multi-checking %s ... ", name);
172 "check_multi_int called with a NULL communication pointer");
175 snew(ibuf, ms->nsim);
177 gmx_sumli_sim(ms->nsim, ibuf, ms);
180 for (p = 1; p < ms->nsim; p++)
182 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
187 if (NULL != log && !bQuiet)
189 fprintf(log, "OK\n");
196 fprintf(log, "\n%s is not equal for all subsystems\n", name);
197 for (p = 0; p < ms->nsim; p++)
200 /* first make the format string */
201 snprintf(strbuf, 255, " subsystem %%d: %s\n",
203 fprintf(log, strbuf, p, ibuf[p]);
206 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
213 void gmx_log_open(const char *lognm, const t_commrec *cr,
214 gmx_bool bAppendFiles, FILE** fplog)
218 char timebuf[STRLEN];
225 fp = gmx_fio_fopen(lognm, bAppendFiles ? "a+" : "w+" );
228 gmx_fatal_set_log_file(fp);
230 /* Get some machine parameters */
231 gmx_gethostname(host, 256);
233 gmx_format_current_time(timebuf, STRLEN);
240 "-----------------------------------------------------------\n"
241 "Restarting from checkpoint, appending to previous log file.\n"
247 "Log file opened on %s"
248 "Host: %s pid: %d rank ID: %d number of ranks: %d\n",
249 timebuf, host, pid, cr->nodeid, cr->nnodes);
252 gmx::BinaryInformationSettings settings;
253 settings.extendedInfo(true);
254 settings.copyright(!bAppendFiles);
255 gmx::printBinaryInformation(fp, gmx::getProgramContext(), settings);
257 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
266 void gmx_log_close(FILE *fp)
270 gmx_fatal_set_log_file(NULL);
275 void init_multisystem(t_commrec *cr, int nsim, char **multidirs,
276 int nfile, const t_filenm fnm[], gmx_bool bParFn)
279 int nnodes, nnodpersim, sim, i, ftp;
282 MPI_Group mpi_group_world;
289 gmx_fatal(FARGS, "This binary is compiled without MPI support, can not do multiple simulations.");
294 if (nnodes % nsim != 0)
296 gmx_fatal(FARGS, "The number of ranks (%d) is not a multiple of the number of simulations (%d)", nnodes, nsim);
299 nnodpersim = nnodes/nsim;
300 sim = cr->nodeid/nnodpersim;
304 fprintf(debug, "We have %d simulations, %d ranks per simulation, local simulation is %d\n", nsim, nnodpersim, sim);
312 /* Create a communicator for the master nodes */
313 snew(rank, ms->nsim);
314 for (i = 0; i < ms->nsim; i++)
316 rank[i] = i*nnodpersim;
318 MPI_Comm_group(MPI_COMM_WORLD, &mpi_group_world);
319 MPI_Group_incl(mpi_group_world, nsim, rank, &ms->mpi_group_masters);
321 MPI_Comm_create(MPI_COMM_WORLD, ms->mpi_group_masters,
322 &ms->mpi_comm_masters);
324 #if !defined(MPI_IN_PLACE_EXISTS)
325 /* initialize the MPI_IN_PLACE replacement buffers */
327 ms->mpb->ibuf = NULL;
328 ms->mpb->libuf = NULL;
329 ms->mpb->fbuf = NULL;
330 ms->mpb->dbuf = NULL;
331 ms->mpb->ibuf_alloc = 0;
332 ms->mpb->libuf_alloc = 0;
333 ms->mpb->fbuf_alloc = 0;
334 ms->mpb->dbuf_alloc = 0;
339 /* Reduce the intra-simulation communication */
340 cr->sim_nodeid = cr->nodeid % nnodpersim;
341 cr->nnodes = nnodpersim;
343 MPI_Comm_split(MPI_COMM_WORLD, sim, cr->sim_nodeid, &cr->mpi_comm_mysim);
344 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
345 cr->nodeid = cr->sim_nodeid;
350 fprintf(debug, "This is simulation %d", cr->ms->sim);
353 fprintf(debug, ", local number of ranks %d, local rank ID %d",
354 cr->nnodes, cr->sim_nodeid);
356 fprintf(debug, "\n\n");
363 fprintf(debug, "Changing to directory %s\n", multidirs[cr->ms->sim]);
365 gmx_chdir(multidirs[cr->ms->sim]);
369 /* Patch output and tpx, cpt and rerun input file names */
370 for (i = 0; (i < nfile); i++)
372 /* Because of possible multiple extensions per type we must look
373 * at the actual file name
375 if (is_output(&fnm[i]) ||
376 fnm[i].ftp == efTPR || fnm[i].ftp == efCPT ||
377 strcmp(fnm[i].opt, "-rerun") == 0)
379 ftp = fn2ftp(fnm[i].fns[0]);
380 par_fn(fnm[i].fns[0], ftp, cr, TRUE, FALSE, buf, 255);
381 sfree(fnm[i].fns[0]);
382 fnm[i].fns[0] = gmx_strdup(buf);