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45 #ifdef HAVE_SYS_TIME_H
51 #ifdef GMX_NATIVE_WINDOWS
55 #include "gromacs/legacyheaders/types/commrec.h"
56 #include "gromacs/legacyheaders/network.h"
57 #include "gromacs/legacyheaders/main.h"
58 #include "gromacs/legacyheaders/macros.h"
59 #include "gromacs/utility/futil.h"
60 #include "gromacs/fileio/filenm.h"
61 #include "gromacs/fileio/gmxfio.h"
62 #include "gromacs/legacyheaders/copyrite.h"
64 #include "gromacs/utility/basenetwork.h"
65 #include "gromacs/utility/cstringutil.h"
66 #include "gromacs/utility/exceptions.h"
67 #include "gromacs/utility/fatalerror.h"
68 #include "gromacs/utility/gmxmpi.h"
69 #include "gromacs/utility/programcontext.h"
70 #include "gromacs/utility/smalloc.h"
72 /* The source code in this file should be thread-safe.
73 Please keep it that way. */
77 static void par_fn(char *base, int ftp, const t_commrec *cr,
78 gmx_bool bAppendSimId, gmx_bool bAppendNodeId,
79 char buf[], int bufsize)
81 if ((size_t)bufsize < (strlen(base)+10))
83 gmx_mem("Character buffer too small!");
86 /* Copy to buf, and strip extension */
88 buf[strlen(base) - strlen(ftp2ext(fn2ftp(base))) - 1] = '\0';
92 sprintf(buf+strlen(buf), "%d", cr->ms->sim);
97 sprintf(buf+strlen(buf), "%d", cr->nodeid);
101 /* Add extension again */
102 strcat(buf, (ftp == efTPX) ? "tpr" : (ftp == efEDR) ? "edr" : ftp2ext(ftp));
105 fprintf(debug, "rank %d par_fn '%s'\n", cr->nodeid, buf);
106 if (fn2ftp(buf) == efLOG)
108 fprintf(debug, "log\n");
113 void check_multi_int(FILE *log, const gmx_multisim_t *ms, int val,
118 gmx_bool bCompatible;
120 if (NULL != log && !bQuiet)
122 fprintf(log, "Multi-checking %s ... ", name);
128 "check_multi_int called with a NULL communication pointer");
131 snew(ibuf, ms->nsim);
133 gmx_sumi_sim(ms->nsim, ibuf, ms);
136 for (p = 1; p < ms->nsim; p++)
138 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
143 if (NULL != log && !bQuiet)
145 fprintf(log, "OK\n");
152 fprintf(log, "\n%s is not equal for all subsystems\n", name);
153 for (p = 0; p < ms->nsim; p++)
155 fprintf(log, " subsystem %d: %d\n", p, ibuf[p]);
158 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
164 void check_multi_int64(FILE *log, const gmx_multisim_t *ms,
165 gmx_int64_t val, const char *name,
170 gmx_bool bCompatible;
172 if (NULL != log && !bQuiet)
174 fprintf(log, "Multi-checking %s ... ", name);
180 "check_multi_int called with a NULL communication pointer");
183 snew(ibuf, ms->nsim);
185 gmx_sumli_sim(ms->nsim, ibuf, ms);
188 for (p = 1; p < ms->nsim; p++)
190 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
195 if (NULL != log && !bQuiet)
197 fprintf(log, "OK\n");
204 fprintf(log, "\n%s is not equal for all subsystems\n", name);
205 for (p = 0; p < ms->nsim; p++)
208 /* first make the format string */
209 snprintf(strbuf, 255, " subsystem %%d: %s\n",
211 fprintf(log, strbuf, p, ibuf[p]);
214 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
221 void gmx_log_open(const char *lognm, const t_commrec *cr,
222 gmx_bool bAppendFiles, FILE** fplog)
227 char timebuf[STRLEN];
234 fp = gmx_fio_fopen(lognm, bAppendFiles ? "a+" : "w+" );
237 gmx_fatal_set_log_file(fp);
239 /* Get some machine parameters */
240 gmx_gethostname(host, 256);
245 # ifdef GMX_NATIVE_WINDOWS
259 "-----------------------------------------------------------\n"
260 "Restarting from checkpoint, appending to previous log file.\n"
265 gmx_ctime_r(&t, timebuf, STRLEN);
268 "Log file opened on %s"
269 "Host: %s pid: %d rank ID: %d number of ranks: %d\n",
270 timebuf, host, pid, cr->nodeid, cr->nnodes);
273 gmx::BinaryInformationSettings settings;
274 settings.extendedInfo(true);
275 settings.copyright(!bAppendFiles);
276 gmx::printBinaryInformation(fp, gmx::getProgramContext(), settings);
278 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
287 void gmx_log_close(FILE *fp)
291 gmx_fatal_set_log_file(NULL);
296 void init_multisystem(t_commrec *cr, int nsim, char **multidirs,
297 int nfile, const t_filenm fnm[], gmx_bool bParFn)
300 int nnodes, nnodpersim, sim, i, ftp;
303 MPI_Group mpi_group_world;
310 gmx_fatal(FARGS, "This binary is compiled without MPI support, can not do multiple simulations.");
315 if (nnodes % nsim != 0)
317 gmx_fatal(FARGS, "The number of ranks (%d) is not a multiple of the number of simulations (%d)", nnodes, nsim);
320 nnodpersim = nnodes/nsim;
321 sim = cr->nodeid/nnodpersim;
325 fprintf(debug, "We have %d simulations, %d ranks per simulation, local simulation is %d\n", nsim, nnodpersim, sim);
333 /* Create a communicator for the master nodes */
334 snew(rank, ms->nsim);
335 for (i = 0; i < ms->nsim; i++)
337 rank[i] = i*nnodpersim;
339 MPI_Comm_group(MPI_COMM_WORLD, &mpi_group_world);
340 MPI_Group_incl(mpi_group_world, nsim, rank, &ms->mpi_group_masters);
342 MPI_Comm_create(MPI_COMM_WORLD, ms->mpi_group_masters,
343 &ms->mpi_comm_masters);
345 #if !defined(MPI_IN_PLACE_EXISTS)
346 /* initialize the MPI_IN_PLACE replacement buffers */
348 ms->mpb->ibuf = NULL;
349 ms->mpb->libuf = NULL;
350 ms->mpb->fbuf = NULL;
351 ms->mpb->dbuf = NULL;
352 ms->mpb->ibuf_alloc = 0;
353 ms->mpb->libuf_alloc = 0;
354 ms->mpb->fbuf_alloc = 0;
355 ms->mpb->dbuf_alloc = 0;
360 /* Reduce the intra-simulation communication */
361 cr->sim_nodeid = cr->nodeid % nnodpersim;
362 cr->nnodes = nnodpersim;
364 MPI_Comm_split(MPI_COMM_WORLD, sim, cr->sim_nodeid, &cr->mpi_comm_mysim);
365 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
366 cr->nodeid = cr->sim_nodeid;
371 fprintf(debug, "This is simulation %d", cr->ms->sim);
374 fprintf(debug, ", local number of ranks %d, local rank ID %d",
375 cr->nnodes, cr->sim_nodeid);
377 fprintf(debug, "\n\n");
384 fprintf(debug, "Changing to directory %s\n", multidirs[cr->ms->sim]);
386 gmx_chdir(multidirs[cr->ms->sim]);
390 /* Patch output and tpx, cpt and rerun input file names */
391 for (i = 0; (i < nfile); i++)
393 /* Because of possible multiple extensions per type we must look
394 * at the actual file name
396 if (is_output(&fnm[i]) ||
397 fnm[i].ftp == efTPX || fnm[i].ftp == efCPT ||
398 strcmp(fnm[i].opt, "-rerun") == 0)
400 ftp = fn2ftp(fnm[i].fns[0]);
401 par_fn(fnm[i].fns[0], ftp, cr, TRUE, FALSE, buf, 255);
402 sfree(fnm[i].fns[0]);
403 fnm[i].fns[0] = gmx_strdup(buf);