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49 #include "gromacs/commandline/filenm.h"
50 #include "gromacs/fileio/gmxfio.h"
51 #include "gromacs/gmxlib/network.h"
52 #include "gromacs/mdtypes/commrec.h"
53 #include "gromacs/utility/binaryinformation.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/path.h"
60 #include "gromacs/utility/programcontext.h"
61 #include "gromacs/utility/smalloc.h"
62 #include "gromacs/utility/snprintf.h"
63 #include "gromacs/utility/stringutil.h"
64 #include "gromacs/utility/sysinfo.h"
66 /* The source code in this file should be thread-safe.
67 Please keep it that way. */
69 // TODO move this to multi-sim module
70 void check_multi_int(FILE *log, const gmx_multisim_t *ms, int val,
77 if (nullptr != log && !bQuiet)
79 fprintf(log, "Multi-checking %s ... ", name);
85 "check_multi_int called with a NULL communication pointer");
90 gmx_sumi_sim(ms->nsim, ibuf, ms);
93 for (p = 1; p < ms->nsim; p++)
95 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
100 if (nullptr != log && !bQuiet)
102 fprintf(log, "OK\n");
109 fprintf(log, "\n%s is not equal for all subsystems\n", name);
110 for (p = 0; p < ms->nsim; p++)
112 fprintf(log, " subsystem %d: %d\n", p, ibuf[p]);
115 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
121 // TODO move this to multi-sim module
122 void check_multi_int64(FILE *log, const gmx_multisim_t *ms,
123 gmx_int64_t val, const char *name,
128 gmx_bool bCompatible;
130 if (nullptr != log && !bQuiet)
132 fprintf(log, "Multi-checking %s ... ", name);
138 "check_multi_int called with a NULL communication pointer");
141 snew(ibuf, ms->nsim);
143 gmx_sumli_sim(ms->nsim, ibuf, ms);
146 for (p = 1; p < ms->nsim; p++)
148 bCompatible = bCompatible && (ibuf[p-1] == ibuf[p]);
153 if (nullptr != log && !bQuiet)
155 fprintf(log, "OK\n");
160 // TODO Part of this error message would also be good to go to
161 // stderr (from one rank of one sim only)
164 fprintf(log, "\n%s is not equal for all subsystems\n", name);
165 for (p = 0; p < ms->nsim; p++)
168 /* first make the format string */
169 snprintf(strbuf, 255, " subsystem %%d: %s\n",
171 fprintf(log, strbuf, p, ibuf[p]);
174 gmx_fatal(FARGS, "The %d subsystems are not compatible\n", ms->nsim);
181 void gmx_log_open(const char *lognm, const t_commrec *cr,
182 gmx_bool bAppendFiles, FILE** fplog)
186 char timebuf[STRLEN];
191 fp = gmx_fio_fopen(lognm, bAppendFiles ? "a+" : "w+" );
194 gmx_fatal_set_log_file(fp);
196 /* Get some machine parameters */
197 gmx_gethostname(host, 256);
199 gmx_format_current_time(timebuf, STRLEN);
206 "-----------------------------------------------------------\n"
207 "Restarting from checkpoint, appending to previous log file.\n"
213 "Log file opened on %s"
214 "Host: %s pid: %d rank ID: %d number of ranks: %d\n",
215 timebuf, host, pid, cr->nodeid, cr->nnodes);
218 gmx::BinaryInformationSettings settings;
219 settings.extendedInfo(true);
220 settings.copyright(!bAppendFiles);
221 gmx::printBinaryInformation(fp, gmx::getProgramContext(), settings);
223 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
231 void gmx_log_close(FILE *fp)
235 gmx_fatal_set_log_file(nullptr);
240 // TODO move this to multi-sim module
241 void init_multisystem(t_commrec *cr, int nsim, char **multidirs,
242 int nfile, const t_filenm fnm[])
245 int nnodes, nnodpersim, sim, i;
247 MPI_Group mpi_group_world;
254 gmx_fatal(FARGS, "This binary is compiled without MPI support, can not do multiple simulations.");
260 /* NOTE: It would be nice if this special case worked, but this requires checks/tests. */
261 gmx_fatal(FARGS, "To run mdrun in multiple simulation mode, more then one actual simulation is required. The single simulation case is not supported.");
265 if (nnodes % nsim != 0)
267 gmx_fatal(FARGS, "The number of ranks (%d) is not a multiple of the number of simulations (%d)", nnodes, nsim);
270 nnodpersim = nnodes/nsim;
271 sim = cr->nodeid/nnodpersim;
275 fprintf(debug, "We have %d simulations, %d ranks per simulation, local simulation is %d\n", nsim, nnodpersim, sim);
283 /* Create a communicator for the master nodes */
284 snew(rank, ms->nsim);
285 for (i = 0; i < ms->nsim; i++)
287 rank[i] = i*nnodpersim;
289 MPI_Comm_group(MPI_COMM_WORLD, &mpi_group_world);
290 MPI_Group_incl(mpi_group_world, nsim, rank, &ms->mpi_group_masters);
292 MPI_Comm_create(MPI_COMM_WORLD, ms->mpi_group_masters,
293 &ms->mpi_comm_masters);
295 #if !MPI_IN_PLACE_EXISTS
296 /* initialize the MPI_IN_PLACE replacement buffers */
298 ms->mpb->ibuf = NULL;
299 ms->mpb->libuf = NULL;
300 ms->mpb->fbuf = NULL;
301 ms->mpb->dbuf = NULL;
302 ms->mpb->ibuf_alloc = 0;
303 ms->mpb->libuf_alloc = 0;
304 ms->mpb->fbuf_alloc = 0;
305 ms->mpb->dbuf_alloc = 0;
310 /* Reduce the intra-simulation communication */
311 cr->sim_nodeid = cr->nodeid % nnodpersim;
312 cr->nnodes = nnodpersim;
314 MPI_Comm_split(MPI_COMM_WORLD, sim, cr->sim_nodeid, &cr->mpi_comm_mysim);
315 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
316 cr->nodeid = cr->sim_nodeid;
321 fprintf(debug, "This is simulation %d", cr->ms->sim);
324 fprintf(debug, ", local number of ranks %d, local rank ID %d",
325 cr->nnodes, cr->sim_nodeid);
327 fprintf(debug, "\n\n");
334 fprintf(debug, "Changing to directory %s\n", multidirs[cr->ms->sim]);
336 gmx_chdir(multidirs[cr->ms->sim]);
342 std::string rankString = gmx::formatString("%d", cr->ms->sim);
343 /* Patch output and tpx, cpt and rerun input file names */
344 for (i = 0; (i < nfile); i++)
346 /* Because of possible multiple extensions per type we must look
347 * at the actual file name for rerun. */
348 if (is_output(&fnm[i]) ||
349 fnm[i].ftp == efTPR || fnm[i].ftp == efCPT ||
350 strcmp(fnm[i].opt, "-rerun") == 0)
352 std::string newFileName = gmx::Path::concatenateBeforeExtension(fnm[i].fns[0], rankString);
353 sfree(fnm[i].fns[0]);
354 fnm[i].fns[0] = gmx_strdup(newFileName.c_str());
358 catch (gmx::GromacsException &e)
360 e.prependContext(gmx::formatString("Failed to modify mdrun -multi filename to add per-simulation suffix. You could perhaps reorganize your files and try mdrun -multidir.\n"));