3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
9 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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32 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
40 #ifdef HAVE_SYS_TIME_H
56 #include "checkpoint.h"
64 /* Enum for situations that can occur during log file parsing, the
65 * corresponding string entries can be found in do_the_tests() in
66 * const char* ParseLog[] */
72 eParselogResetProblem,
83 int nPMEnodes; /* number of PME-only nodes used in this test */
84 int nx, ny, nz; /* DD grid */
85 int guessPME; /* if nPMEnodes == -1, this is the guessed number of PME nodes */
86 double *Gcycles; /* This can contain more than one value if doing multiple tests */
90 float *PME_f_load; /* PME mesh/force load average*/
91 float PME_f_load_Av; /* Average average ;) ... */
92 char *mdrun_cmd_line; /* Mdrun command line used for this test */
98 int nr_inputfiles; /* The number of tpr and mdp input files */
99 gmx_large_int_t orig_sim_steps; /* Number of steps to be done in the real simulation */
100 gmx_large_int_t orig_init_step; /* Init step for the real simulation */
101 real *rcoulomb; /* The coulomb radii [0...nr_inputfiles] */
102 real *rvdw; /* The vdW radii */
103 real *rlist; /* Neighbourlist cutoff radius */
105 int *nkx, *nky, *nkz;
106 real *fsx, *fsy, *fsz; /* Fourierspacing in x,y,z dimension */
110 static void sep_line(FILE *fp)
112 fprintf(fp, "\n------------------------------------------------------------\n");
116 /* Wrapper for system calls */
117 static int gmx_system_call(char *command)
120 gmx_fatal(FARGS, "No calls to system(3) supported on this platform. Attempted to call:\n'%s'\n", command);
122 return ( system(command) );
127 /* Check if string starts with substring */
128 static gmx_bool str_starts(const char *string, const char *substring)
130 return ( strncmp(string, substring, strlen(substring)) == 0);
134 static void cleandata(t_perf *perfdata, int test_nr)
136 perfdata->Gcycles[test_nr] = 0.0;
137 perfdata->ns_per_day[test_nr] = 0.0;
138 perfdata->PME_f_load[test_nr] = 0.0;
144 static gmx_bool is_equal(real a, real b)
146 real diff, eps = 1.0e-7;
167 static void finalize(const char *fn_out)
173 fp = fopen(fn_out, "r");
174 fprintf(stdout, "\n\n");
176 while (fgets(buf, STRLEN-1, fp) != NULL)
178 fprintf(stdout, "%s", buf);
181 fprintf(stdout, "\n\n");
186 eFoundNothing, eFoundDDStr, eFoundAccountingStr, eFoundCycleStr
189 static int parse_logfile(const char *logfile, const char *errfile,
190 t_perf *perfdata, int test_nr, int presteps, gmx_large_int_t cpt_steps,
194 char line[STRLEN], dumstring[STRLEN], dumstring2[STRLEN];
195 const char matchstrdd[] = "Domain decomposition grid";
196 const char matchstrcr[] = "resetting all time and cycle counters";
197 const char matchstrbal[] = "Average PME mesh/force load:";
198 const char matchstring[] = "R E A L C Y C L E A N D T I M E A C C O U N T I N G";
199 const char errSIG[] = "signal, stopping at the next";
202 float dum1, dum2, dum3, dum4;
205 gmx_large_int_t resetsteps = -1;
206 gmx_bool bFoundResetStr = FALSE;
207 gmx_bool bResetChecked = FALSE;
210 if (!gmx_fexist(logfile))
212 fprintf(stderr, "WARNING: Could not find logfile %s.\n", logfile);
213 cleandata(perfdata, test_nr);
214 return eParselogNotFound;
217 fp = fopen(logfile, "r");
218 perfdata->PME_f_load[test_nr] = -1.0;
219 perfdata->guessPME = -1;
221 iFound = eFoundNothing;
224 iFound = eFoundDDStr; /* Skip some case statements */
227 while (fgets(line, STRLEN, fp) != NULL)
229 /* Remove leading spaces */
232 /* Check for TERM and INT signals from user: */
233 if (strstr(line, errSIG) != NULL)
236 cleandata(perfdata, test_nr);
237 return eParselogTerm;
240 /* Check whether cycle resetting worked */
241 if (presteps > 0 && !bFoundResetStr)
243 if (strstr(line, matchstrcr) != NULL)
245 sprintf(dumstring, "step %s", gmx_large_int_pfmt);
246 sscanf(line, dumstring, &resetsteps);
247 bFoundResetStr = TRUE;
248 if (resetsteps == presteps+cpt_steps)
250 bResetChecked = TRUE;
254 sprintf(dumstring, gmx_large_int_pfmt, resetsteps);
255 sprintf(dumstring2, gmx_large_int_pfmt, presteps+cpt_steps);
256 fprintf(stderr, "WARNING: Time step counters were reset at step %s,\n"
257 " though they were supposed to be reset at step %s!\n",
258 dumstring, dumstring2);
263 /* Look for strings that appear in a certain order in the log file: */
267 /* Look for domain decomp grid and separate PME nodes: */
268 if (str_starts(line, matchstrdd))
270 sscanf(line, "Domain decomposition grid %d x %d x %d, separate PME nodes %d",
271 &(perfdata->nx), &(perfdata->ny), &(perfdata->nz), &npme);
272 if (perfdata->nPMEnodes == -1)
274 perfdata->guessPME = npme;
276 else if (perfdata->nPMEnodes != npme)
278 gmx_fatal(FARGS, "PME nodes from command line and output file are not identical");
280 iFound = eFoundDDStr;
282 /* Catch a few errors that might have occured: */
283 else if (str_starts(line, "There is no domain decomposition for"))
286 return eParselogNoDDGrid;
288 else if (str_starts(line, "reading tpx file"))
291 return eParselogTPXVersion;
293 else if (str_starts(line, "The -dd or -npme option request a parallel simulation"))
296 return eParselogNotParallel;
300 /* Look for PME mesh/force balance (not necessarily present, though) */
301 if (str_starts(line, matchstrbal))
303 sscanf(&line[strlen(matchstrbal)], "%f", &(perfdata->PME_f_load[test_nr]));
305 /* Look for matchstring */
306 if (str_starts(line, matchstring))
308 iFound = eFoundAccountingStr;
311 case eFoundAccountingStr:
312 /* Already found matchstring - look for cycle data */
313 if (str_starts(line, "Total "))
315 sscanf(line, "Total %d %lf", &procs, &(perfdata->Gcycles[test_nr]));
316 iFound = eFoundCycleStr;
320 /* Already found cycle data - look for remaining performance info and return */
321 if (str_starts(line, "Performance:"))
323 ndum = sscanf(line, "%s %f %f %f %f", dumstring, &dum1, &dum2, &dum3, &dum4);
324 /* (ns/day) is the second last entry, depending on whether GMX_DETAILED_PERF_STATS was set in print_perf(), nrnb.c */
325 perfdata->ns_per_day[test_nr] = (ndum == 5) ? dum3 : dum1;
327 if (bResetChecked || presteps == 0)
333 return eParselogResetProblem;
340 /* Close the log file */
343 /* Check why there is no performance data in the log file.
344 * Did a fatal errors occur? */
345 if (gmx_fexist(errfile))
347 fp = fopen(errfile, "r");
348 while (fgets(line, STRLEN, fp) != NULL)
350 if (str_starts(line, "Fatal error:") )
352 if (fgets(line, STRLEN, fp) != NULL)
354 fprintf(stderr, "\nWARNING: An error occured during this benchmark:\n"
358 cleandata(perfdata, test_nr);
359 return eParselogFatal;
366 fprintf(stderr, "WARNING: Could not find stderr file %s.\n", errfile);
369 /* Giving up ... we could not find out why there is no performance data in
371 fprintf(stdout, "No performance data in log file.\n");
372 cleandata(perfdata, test_nr);
374 return eParselogNoPerfData;
378 static gmx_bool analyze_data(
387 int *index_tpr, /* OUT: Nr of mdp file with best settings */
388 int *npme_optimal) /* OUT: Optimal number of PME nodes */
391 int line = 0, line_win = -1;
392 int k_win = -1, i_win = -1, winPME;
393 double s = 0.0; /* standard deviation */
396 char str_PME_f_load[13];
397 gmx_bool bCanUseOrigTPR;
398 gmx_bool bRefinedCoul, bRefinedVdW, bRefinedGrid;
404 fprintf(fp, "Summary of successful runs:\n");
405 fprintf(fp, "Line tpr PME nodes Gcycles Av. Std.dev. ns/day PME/f");
408 fprintf(fp, " DD grid");
414 for (k = 0; k < ntprs; k++)
416 for (i = 0; i < ntests; i++)
418 /* Select the right dataset: */
419 pd = &(perfdata[k][i]);
421 pd->Gcycles_Av = 0.0;
422 pd->PME_f_load_Av = 0.0;
423 pd->ns_per_day_Av = 0.0;
425 if (pd->nPMEnodes == -1)
427 sprintf(strbuf, "(%3d)", pd->guessPME);
431 sprintf(strbuf, " ");
434 /* Get the average run time of a setting */
435 for (j = 0; j < nrepeats; j++)
437 pd->Gcycles_Av += pd->Gcycles[j];
438 pd->PME_f_load_Av += pd->PME_f_load[j];
440 pd->Gcycles_Av /= nrepeats;
441 pd->PME_f_load_Av /= nrepeats;
443 for (j = 0; j < nrepeats; j++)
445 if (pd->ns_per_day[j] > 0.0)
447 pd->ns_per_day_Av += pd->ns_per_day[j];
451 /* Somehow the performance number was not aquired for this run,
452 * therefor set the average to some negative value: */
453 pd->ns_per_day_Av = -1.0f*nrepeats;
457 pd->ns_per_day_Av /= nrepeats;
460 if (pd->PME_f_load_Av > 0.0)
462 sprintf(str_PME_f_load, "%12.3f", pd->PME_f_load_Av);
466 sprintf(str_PME_f_load, "%s", " - ");
470 /* We assume we had a successful run if both averages are positive */
471 if (pd->Gcycles_Av > 0.0 && pd->ns_per_day_Av > 0.0)
473 /* Output statistics if repeats were done */
476 /* Calculate the standard deviation */
478 for (j = 0; j < nrepeats; j++)
480 s += pow( pd->Gcycles[j] - pd->Gcycles_Av, 2 );
485 fprintf(fp, "%4d %3d %4d%s %12.3f %12.3f %12.3f %s",
486 line, k, pd->nPMEnodes, strbuf, pd->Gcycles_Av, s,
487 pd->ns_per_day_Av, str_PME_f_load);
490 fprintf(fp, " %3d %3d %3d", pd->nx, pd->ny, pd->nz);
494 /* Store the index of the best run found so far in 'winner': */
495 if ( (k_win == -1) || (pd->Gcycles_Av < perfdata[k_win][i_win].Gcycles_Av) )
508 gmx_fatal(FARGS, "None of the runs was successful! Check %s for problems.", fn);
513 winPME = perfdata[k_win][i_win].nPMEnodes;
517 /* We stuck to a fixed number of PME-only nodes */
518 sprintf(strbuf, "settings No. %d", k_win);
522 /* We have optimized the number of PME-only nodes */
525 sprintf(strbuf, "%s", "the automatic number of PME nodes");
529 sprintf(strbuf, "%d PME nodes", winPME);
532 fprintf(fp, "Best performance was achieved with %s", strbuf);
533 if ((nrepeats > 1) && (ntests > 1))
535 fprintf(fp, " (see line %d)", line_win);
539 /* Only mention settings if they were modified: */
540 bRefinedCoul = !is_equal(info->rcoulomb[k_win], info->rcoulomb[0]);
541 bRefinedVdW = !is_equal(info->rvdw[k_win], info->rvdw[0] );
542 bRefinedGrid = !(info->nkx[k_win] == info->nkx[0] &&
543 info->nky[k_win] == info->nky[0] &&
544 info->nkz[k_win] == info->nkz[0]);
546 if (bRefinedCoul || bRefinedVdW || bRefinedGrid)
548 fprintf(fp, "Optimized PME settings:\n");
549 bCanUseOrigTPR = FALSE;
553 bCanUseOrigTPR = TRUE;
558 fprintf(fp, " New Coulomb radius: %f nm (was %f nm)\n", info->rcoulomb[k_win], info->rcoulomb[0]);
563 fprintf(fp, " New Van der Waals radius: %f nm (was %f nm)\n", info->rvdw[k_win], info->rvdw[0]);
568 fprintf(fp, " New Fourier grid xyz: %d %d %d (was %d %d %d)\n", info->nkx[k_win], info->nky[k_win], info->nkz[k_win],
569 info->nkx[0], info->nky[0], info->nkz[0]);
572 if (bCanUseOrigTPR && ntprs > 1)
574 fprintf(fp, "and original PME settings.\n");
579 /* Return the index of the mdp file that showed the highest performance
580 * and the optimal number of PME nodes */
582 *npme_optimal = winPME;
584 return bCanUseOrigTPR;
588 /* Get the commands we need to set up the runs from environment variables */
589 static void get_program_paths(gmx_bool bThreads, char *cmd_mpirun[], char cmd_np[],
590 char *cmd_mdrun[], int repeats)
592 char *command = NULL;
597 const char def_mpirun[] = "mpirun";
598 const char def_mdrun[] = "mdrun";
599 const char filename[] = "benchtest.log";
601 /* This string should always be identical to the one in copyrite.c,
602 * gmx_print_version_info() in the defined(GMX_MPI) section */
603 const char match_mpi[] = "MPI library: MPI";
604 const char match_mdrun[] = "Program: ";
605 const char empty_mpirun[] = "";
606 gmx_bool bMdrun = FALSE;
607 gmx_bool bMPI = FALSE;
610 /* Get the commands we need to set up the runs from environment variables */
613 if ( (cp = getenv("MPIRUN")) != NULL)
615 *cmd_mpirun = strdup(cp);
619 *cmd_mpirun = strdup(def_mpirun);
624 *cmd_mpirun = strdup(empty_mpirun);
627 if ( (cp = getenv("MDRUN" )) != NULL)
629 *cmd_mdrun = strdup(cp);
633 *cmd_mdrun = strdup(def_mdrun);
637 /* If no simulations have to be performed, we are done here */
643 /* Run a small test to see whether mpirun + mdrun work */
644 fprintf(stdout, "Making sure that mdrun can be executed. ");
647 snew(command, strlen(*cmd_mdrun) + strlen(cmd_np) + strlen(filename) + 50);
648 sprintf(command, "%s%s-version -maxh 0.001 1> %s 2>&1", *cmd_mdrun, cmd_np, filename);
652 snew(command, strlen(*cmd_mpirun) + strlen(cmd_np) + strlen(*cmd_mdrun) + strlen(filename) + 50);
653 sprintf(command, "%s%s%s -version -maxh 0.001 1> %s 2>&1", *cmd_mpirun, cmd_np, *cmd_mdrun, filename);
655 fprintf(stdout, "Trying '%s' ... ", command);
656 make_backup(filename);
657 gmx_system_call(command);
659 /* Check if we find the characteristic string in the output: */
660 if (!gmx_fexist(filename))
662 gmx_fatal(FARGS, "Output from test run could not be found.");
665 fp = fopen(filename, "r");
666 /* We need to scan the whole output file, since sometimes the queuing system
667 * also writes stuff to stdout/err */
670 cp2 = fgets(line, STRLEN, fp);
673 if (str_starts(line, match_mdrun) )
677 if (str_starts(line, match_mpi) )
689 gmx_fatal(FARGS, "Need a threaded version of mdrun. This one\n"
691 "seems to have been compiled with MPI instead.",
699 gmx_fatal(FARGS, "Need an MPI-enabled version of mdrun. This one\n"
701 "seems to have been compiled without MPI support.",
708 gmx_fatal(FARGS, "Cannot execute mdrun. Please check %s for problems!",
712 fprintf(stdout, "passed.\n");
720 static void launch_simulation(
721 gmx_bool bLaunch, /* Should the simulation be launched? */
722 FILE *fp, /* General log file */
723 gmx_bool bThreads, /* whether to use threads */
724 char *cmd_mpirun, /* Command for mpirun */
725 char *cmd_np, /* Switch for -np or -ntmpi or empty */
726 char *cmd_mdrun, /* Command for mdrun */
727 char *args_for_mdrun, /* Arguments for mdrun */
728 const char *simulation_tpr, /* This tpr will be simulated */
729 int nPMEnodes) /* Number of PME nodes to use */
734 /* Make enough space for the system call command,
735 * (100 extra chars for -npme ... etc. options should suffice): */
736 snew(command, strlen(cmd_mpirun)+strlen(cmd_mdrun)+strlen(cmd_np)+strlen(args_for_mdrun)+strlen(simulation_tpr)+100);
738 /* Note that the -passall options requires args_for_mdrun to be at the end
739 * of the command line string */
742 sprintf(command, "%s%s-npme %d -s %s %s",
743 cmd_mdrun, cmd_np, nPMEnodes, simulation_tpr, args_for_mdrun);
747 sprintf(command, "%s%s%s -npme %d -s %s %s",
748 cmd_mpirun, cmd_np, cmd_mdrun, nPMEnodes, simulation_tpr, args_for_mdrun);
751 fprintf(fp, "%s this command line to launch the simulation:\n\n%s", bLaunch ? "Using" : "Please use", command);
755 /* Now the real thing! */
758 fprintf(stdout, "\nLaunching simulation with best parameters now.\nExecuting '%s'", command);
761 gmx_system_call(command);
766 static void modify_PMEsettings(
767 gmx_large_int_t simsteps, /* Set this value as number of time steps */
768 gmx_large_int_t init_step, /* Set this value as init_step */
769 const char *fn_best_tpr, /* tpr file with the best performance */
770 const char *fn_sim_tpr) /* name of tpr file to be launched */
778 read_tpx_state(fn_best_tpr, ir, &state, NULL, &mtop);
780 /* Reset nsteps and init_step to the value of the input .tpr file */
781 ir->nsteps = simsteps;
782 ir->init_step = init_step;
784 /* Write the tpr file which will be launched */
785 sprintf(buf, "Writing optimized simulation file %s with nsteps=%s.\n", fn_sim_tpr, gmx_large_int_pfmt);
786 fprintf(stdout, buf, ir->nsteps);
788 write_tpx_state(fn_sim_tpr, ir, &state, &mtop);
794 #define EPME_SWITCHED(e) ((e) == eelPMESWITCH || (e) == eelPMEUSERSWITCH)
796 /* Make additional TPR files with more computational load for the
797 * direct space processors: */
798 static void make_benchmark_tprs(
799 const char *fn_sim_tpr, /* READ : User-provided tpr file */
800 char *fn_bench_tprs[], /* WRITE: Names of benchmark tpr files */
801 gmx_large_int_t benchsteps, /* Number of time steps for benchmark runs */
802 gmx_large_int_t statesteps, /* Step counter in checkpoint file */
803 real rmin, /* Minimal Coulomb radius */
804 real rmax, /* Maximal Coulomb radius */
805 real bScaleRvdw, /* Scale rvdw along with rcoulomb */
806 int *ntprs, /* No. of TPRs to write, each with a different
807 rcoulomb and fourierspacing */
808 t_inputinfo *info, /* Contains information about mdp file options */
809 FILE *fp) /* Write the output here */
815 real nlist_buffer; /* Thickness of the buffer regions for PME-switch potentials */
818 gmx_bool bNote = FALSE;
819 real add; /* Add this to rcoul for the next test */
820 real fac = 1.0; /* Scaling factor for Coulomb radius */
821 real fourierspacing; /* Basic fourierspacing from tpr */
824 sprintf(buf, "Making benchmark tpr file%s with %s time step%s",
825 *ntprs > 1 ? "s" : "", gmx_large_int_pfmt, benchsteps > 1 ? "s" : "");
826 fprintf(stdout, buf, benchsteps);
829 sprintf(buf, " (adding %s steps from checkpoint file)", gmx_large_int_pfmt);
830 fprintf(stdout, buf, statesteps);
831 benchsteps += statesteps;
833 fprintf(stdout, ".\n");
837 read_tpx_state(fn_sim_tpr, ir, &state, NULL, &mtop);
839 /* Check if some kind of PME was chosen */
840 if (EEL_PME(ir->coulombtype) == FALSE)
842 gmx_fatal(FARGS, "Can only do optimizations for simulations with %s electrostatics.",
846 /* Check if rcoulomb == rlist, which is necessary for plain PME. */
847 if ( (ir->cutoff_scheme != ecutsVERLET) &&
848 (eelPME == ir->coulombtype) && !(ir->rcoulomb == ir->rlist))
850 gmx_fatal(FARGS, "%s requires rcoulomb (%f) to be equal to rlist (%f).",
851 EELTYPE(eelPME), ir->rcoulomb, ir->rlist);
853 /* For other PME types, rcoulomb is allowed to be smaller than rlist */
854 else if (ir->rcoulomb > ir->rlist)
856 gmx_fatal(FARGS, "%s requires rcoulomb (%f) to be equal to or smaller than rlist (%f)",
857 EELTYPE(ir->coulombtype), ir->rcoulomb, ir->rlist);
860 if (bScaleRvdw && ir->rvdw != ir->rcoulomb)
862 fprintf(stdout, "NOTE: input rvdw != rcoulomb, will not scale rvdw\n");
866 /* Reduce the number of steps for the benchmarks */
867 info->orig_sim_steps = ir->nsteps;
868 ir->nsteps = benchsteps;
869 /* We must not use init_step from the input tpr file for the benchmarks */
870 info->orig_init_step = ir->init_step;
873 /* For PME-switch potentials, keep the radial distance of the buffer region */
874 nlist_buffer = ir->rlist - ir->rcoulomb;
876 /* Determine length of triclinic box vectors */
877 for (d = 0; d < DIM; d++)
880 for (i = 0; i < DIM; i++)
882 box_size[d] += state.box[d][i]*state.box[d][i];
884 box_size[d] = sqrt(box_size[d]);
887 if (ir->fourier_spacing > 0)
889 info->fsx[0] = ir->fourier_spacing;
890 info->fsy[0] = ir->fourier_spacing;
891 info->fsz[0] = ir->fourier_spacing;
895 /* Reconstruct fourierspacing per dimension from the number of grid points and box size */
896 info->fsx[0] = box_size[XX]/ir->nkx;
897 info->fsy[0] = box_size[YY]/ir->nky;
898 info->fsz[0] = box_size[ZZ]/ir->nkz;
901 /* If no value for the fourierspacing was provided on the command line, we
902 * use the reconstruction from the tpr file */
903 if (ir->fourier_spacing > 0)
905 /* Use the spacing from the tpr */
906 fourierspacing = ir->fourier_spacing;
910 /* Use the maximum observed spacing */
911 fourierspacing = max(max(info->fsx[0], info->fsy[0]), info->fsz[0]);
914 fprintf(stdout, "Calculating PME grid points on the basis of a fourierspacing of %f nm\n", fourierspacing);
916 /* For performance comparisons the number of particles is useful to have */
917 fprintf(fp, " Number of particles : %d\n", mtop.natoms);
919 /* Print information about settings of which some are potentially modified: */
920 fprintf(fp, " Coulomb type : %s\n", EELTYPE(ir->coulombtype));
921 fprintf(fp, " Grid spacing x y z : %f %f %f\n",
922 box_size[XX]/ir->nkx, box_size[YY]/ir->nky, box_size[ZZ]/ir->nkz);
923 fprintf(fp, " Van der Waals type : %s\n", EVDWTYPE(ir->vdwtype));
924 if (EVDW_SWITCHED(ir->vdwtype))
926 fprintf(fp, " rvdw_switch : %f nm\n", ir->rvdw_switch);
928 if (EPME_SWITCHED(ir->coulombtype))
930 fprintf(fp, " rlist : %f nm\n", ir->rlist);
932 if (ir->rlistlong != max_cutoff(ir->rvdw, ir->rcoulomb))
934 fprintf(fp, " rlistlong : %f nm\n", ir->rlistlong);
937 /* Print a descriptive line about the tpr settings tested */
938 fprintf(fp, "\nWill try these real/reciprocal workload settings:\n");
939 fprintf(fp, " No. scaling rcoulomb");
940 fprintf(fp, " nkx nky nkz");
941 fprintf(fp, " spacing");
942 if (evdwCUT == ir->vdwtype)
944 fprintf(fp, " rvdw");
946 if (EPME_SWITCHED(ir->coulombtype))
948 fprintf(fp, " rlist");
950 if (ir->rlistlong != max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb)) )
952 fprintf(fp, " rlistlong");
954 fprintf(fp, " tpr file\n");
956 /* Loop to create the requested number of tpr input files */
957 for (j = 0; j < *ntprs; j++)
959 /* The first .tpr is the provided one, just need to modify nsteps,
960 * so skip the following block */
963 /* Determine which Coulomb radii rc to use in the benchmarks */
964 add = (rmax-rmin)/(*ntprs-1);
965 if (is_equal(rmin, info->rcoulomb[0]))
967 ir->rcoulomb = rmin + j*add;
969 else if (is_equal(rmax, info->rcoulomb[0]))
971 ir->rcoulomb = rmin + (j-1)*add;
975 /* rmin != rcoul != rmax, ergo test between rmin and rmax */
976 add = (rmax-rmin)/(*ntprs-2);
977 ir->rcoulomb = rmin + (j-1)*add;
980 /* Determine the scaling factor fac */
981 fac = ir->rcoulomb/info->rcoulomb[0];
983 /* Scale the Fourier grid spacing */
984 ir->nkx = ir->nky = ir->nkz = 0;
985 calc_grid(NULL, state.box, fourierspacing*fac, &ir->nkx, &ir->nky, &ir->nkz);
987 /* Adjust other radii since various conditions neet to be fulfilled */
988 if (eelPME == ir->coulombtype)
990 /* plain PME, rcoulomb must be equal to rlist */
991 ir->rlist = ir->rcoulomb;
995 /* rlist must be >= rcoulomb, we keep the size of the buffer region */
996 ir->rlist = ir->rcoulomb + nlist_buffer;
999 if (bScaleRvdw && evdwCUT == ir->vdwtype)
1001 /* For vdw cutoff, rvdw >= rlist */
1002 ir->rvdw = max(info->rvdw[0], ir->rlist);
1005 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
1007 } /* end of "if (j != 0)" */
1009 /* for j==0: Save the original settings
1010 * for j >0: Save modified radii and Fourier grids */
1011 info->rcoulomb[j] = ir->rcoulomb;
1012 info->rvdw[j] = ir->rvdw;
1013 info->nkx[j] = ir->nkx;
1014 info->nky[j] = ir->nky;
1015 info->nkz[j] = ir->nkz;
1016 info->rlist[j] = ir->rlist;
1017 info->rlistlong[j] = ir->rlistlong;
1018 info->fsx[j] = fac*fourierspacing;
1019 info->fsy[j] = fac*fourierspacing;
1020 info->fsz[j] = fac*fourierspacing;
1022 /* Write the benchmark tpr file */
1023 strncpy(fn_bench_tprs[j], fn_sim_tpr, strlen(fn_sim_tpr)-strlen(".tpr"));
1024 sprintf(buf, "_bench%.2d.tpr", j);
1025 strcat(fn_bench_tprs[j], buf);
1026 fprintf(stdout, "Writing benchmark tpr %s with nsteps=", fn_bench_tprs[j]);
1027 fprintf(stdout, gmx_large_int_pfmt, ir->nsteps);
1030 fprintf(stdout, ", scaling factor %f\n", fac);
1034 fprintf(stdout, ", unmodified settings\n");
1037 write_tpx_state(fn_bench_tprs[j], ir, &state, &mtop);
1039 /* Write information about modified tpr settings to log file */
1040 fprintf(fp, "%4d%10f%10f", j, fac, ir->rcoulomb);
1041 fprintf(fp, "%5d%5d%5d", ir->nkx, ir->nky, ir->nkz);
1042 fprintf(fp, " %9f ", info->fsx[j]);
1043 if (evdwCUT == ir->vdwtype)
1045 fprintf(fp, "%10f", ir->rvdw);
1047 if (EPME_SWITCHED(ir->coulombtype))
1049 fprintf(fp, "%10f", ir->rlist);
1051 if (info->rlistlong[0] != max_cutoff(info->rlist[0], max_cutoff(info->rvdw[0], info->rcoulomb[0])) )
1053 fprintf(fp, "%10f", ir->rlistlong);
1055 fprintf(fp, " %-14s\n", fn_bench_tprs[j]);
1057 /* Make it clear to the user that some additional settings were modified */
1058 if (!is_equal(ir->rvdw, info->rvdw[0])
1059 || !is_equal(ir->rlistlong, info->rlistlong[0]) )
1066 fprintf(fp, "\nNote that in addition to the Coulomb radius and the Fourier grid\n"
1067 "other input settings were also changed (see table above).\n"
1068 "Please check if the modified settings are appropriate.\n");
1076 /* Rename the files we want to keep to some meaningful filename and
1077 * delete the rest */
1078 static void cleanup(const t_filenm *fnm, int nfile, int k, int nnodes,
1079 int nPMEnodes, int nr, gmx_bool bKeepStderr)
1081 char numstring[STRLEN];
1082 char newfilename[STRLEN];
1083 const char *fn = NULL;
1088 fprintf(stdout, "Cleaning up, deleting benchmark temp files ...\n");
1090 for (i = 0; i < nfile; i++)
1092 opt = (char *)fnm[i].opt;
1093 if (strcmp(opt, "-p") == 0)
1095 /* do nothing; keep this file */
1098 else if (strcmp(opt, "-bg") == 0)
1100 /* Give the log file a nice name so one can later see which parameters were used */
1101 numstring[0] = '\0';
1104 sprintf(numstring, "_%d", nr);
1106 sprintf(newfilename, "%s_no%d_np%d_npme%d%s", opt2fn("-bg", nfile, fnm), k, nnodes, nPMEnodes, numstring);
1107 if (gmx_fexist(opt2fn("-bg", nfile, fnm)))
1109 fprintf(stdout, "renaming log file to %s\n", newfilename);
1110 make_backup(newfilename);
1111 rename(opt2fn("-bg", nfile, fnm), newfilename);
1114 else if (strcmp(opt, "-err") == 0)
1116 /* This file contains the output of stderr. We want to keep it in
1117 * cases where there have been problems. */
1118 fn = opt2fn(opt, nfile, fnm);
1119 numstring[0] = '\0';
1122 sprintf(numstring, "_%d", nr);
1124 sprintf(newfilename, "%s_no%d_np%d_npme%d%s", fn, k, nnodes, nPMEnodes, numstring);
1129 fprintf(stdout, "Saving stderr output in %s\n", newfilename);
1130 make_backup(newfilename);
1131 rename(fn, newfilename);
1135 fprintf(stdout, "Deleting %s\n", fn);
1140 /* Delete the files which are created for each benchmark run: (options -b*) */
1141 else if ( (0 == strncmp(opt, "-b", 2)) && (opt2bSet(opt, nfile, fnm) || !is_optional(&fnm[i])) )
1143 fn = opt2fn(opt, nfile, fnm);
1146 fprintf(stdout, "Deleting %s\n", fn);
1154 /* Returns the largest common factor of n1 and n2 */
1155 static int largest_common_factor(int n1, int n2)
1160 for (factor = nmax; factor > 0; factor--)
1162 if (0 == (n1 % factor) && 0 == (n2 % factor) )
1167 return 0; /* one for the compiler */
1171 eNpmeAuto, eNpmeAll, eNpmeReduced, eNpmeSubset, eNpmeNr
1174 /* Create a list of numbers of PME nodes to test */
1175 static void make_npme_list(
1176 const char *npmevalues_opt, /* Make a complete list with all
1177 * possibilities or a short list that keeps only
1178 * reasonable numbers of PME nodes */
1179 int *nentries, /* Number of entries we put in the nPMEnodes list */
1180 int *nPMEnodes[], /* Each entry contains the value for -npme */
1181 int nnodes, /* Total number of nodes to do the tests on */
1182 int minPMEnodes, /* Minimum number of PME nodes */
1183 int maxPMEnodes) /* Maximum number of PME nodes */
1186 int min_factor = 1; /* We request that npp and npme have this minimal
1187 * largest common factor (depends on npp) */
1188 int nlistmax; /* Max. list size */
1189 int nlist; /* Actual number of entries in list */
1193 /* Do we need to check all possible values for -npme or is a reduced list enough? */
1194 if (0 == strcmp(npmevalues_opt, "all") )
1198 else if (0 == strcmp(npmevalues_opt, "subset") )
1200 eNPME = eNpmeSubset;
1202 else /* "auto" or "range" */
1208 else if (nnodes < 128)
1210 eNPME = eNpmeReduced;
1214 eNPME = eNpmeSubset;
1218 /* Calculate how many entries we could possibly have (in case of -npme all) */
1221 nlistmax = maxPMEnodes - minPMEnodes + 3;
1222 if (0 == minPMEnodes)
1232 /* Now make the actual list which is at most of size nlist */
1233 snew(*nPMEnodes, nlistmax);
1234 nlist = 0; /* start counting again, now the real entries in the list */
1235 for (i = 0; i < nlistmax - 2; i++)
1237 npme = maxPMEnodes - i;
1248 /* For 2d PME we want a common largest factor of at least the cube
1249 * root of the number of PP nodes */
1250 min_factor = (int) pow(npp, 1.0/3.0);
1253 gmx_fatal(FARGS, "Unknown option for eNPME in make_npme_list");
1256 if (largest_common_factor(npp, npme) >= min_factor)
1258 (*nPMEnodes)[nlist] = npme;
1262 /* We always test 0 PME nodes and the automatic number */
1263 *nentries = nlist + 2;
1264 (*nPMEnodes)[nlist ] = 0;
1265 (*nPMEnodes)[nlist+1] = -1;
1267 fprintf(stderr, "Will try the following %d different values for -npme:\n", *nentries);
1268 for (i = 0; i < *nentries-1; i++)
1270 fprintf(stderr, "%d, ", (*nPMEnodes)[i]);
1272 fprintf(stderr, "and %d (auto).\n", (*nPMEnodes)[*nentries-1]);
1276 /* Allocate memory to store the performance data */
1277 static void init_perfdata(t_perf *perfdata[], int ntprs, int datasets, int repeats)
1282 for (k = 0; k < ntprs; k++)
1284 snew(perfdata[k], datasets);
1285 for (i = 0; i < datasets; i++)
1287 for (j = 0; j < repeats; j++)
1289 snew(perfdata[k][i].Gcycles, repeats);
1290 snew(perfdata[k][i].ns_per_day, repeats);
1291 snew(perfdata[k][i].PME_f_load, repeats);
1298 /* Check for errors on mdrun -h */
1299 static void make_sure_it_runs(char *mdrun_cmd_line, int length, FILE *fp)
1301 char *command, *msg;
1305 snew(command, length + 15);
1306 snew(msg, length + 500);
1308 fprintf(stdout, "Making sure the benchmarks can be executed ...\n");
1309 /* FIXME: mdrun -h no longer actually does anything useful.
1310 * It unconditionally prints the help, ignoring all other options. */
1311 sprintf(command, "%s-h -quiet", mdrun_cmd_line);
1312 ret = gmx_system_call(command);
1316 /* To prevent confusion, do not again issue a gmx_fatal here since we already
1317 * get the error message from mdrun itself */
1318 sprintf(msg, "Cannot run the benchmark simulations! Please check the error message of\n"
1319 "mdrun for the source of the problem. Did you provide a command line\n"
1320 "argument that neither g_tune_pme nor mdrun understands? Offending command:\n"
1321 "\n%s\n\n", command);
1323 fprintf(stderr, "%s", msg);
1325 fprintf(fp, "%s", msg);
1335 static void do_the_tests(
1336 FILE *fp, /* General g_tune_pme output file */
1337 char **tpr_names, /* Filenames of the input files to test */
1338 int maxPMEnodes, /* Max fraction of nodes to use for PME */
1339 int minPMEnodes, /* Min fraction of nodes to use for PME */
1340 int npme_fixed, /* If >= -1, test fixed number of PME
1342 const char *npmevalues_opt, /* Which -npme values should be tested */
1343 t_perf **perfdata, /* Here the performace data is stored */
1344 int *pmeentries, /* Entries in the nPMEnodes list */
1345 int repeats, /* Repeat each test this often */
1346 int nnodes, /* Total number of nodes = nPP + nPME */
1347 int nr_tprs, /* Total number of tpr files to test */
1348 gmx_bool bThreads, /* Threads or MPI? */
1349 char *cmd_mpirun, /* mpirun command string */
1350 char *cmd_np, /* "-np", "-n", whatever mpirun needs */
1351 char *cmd_mdrun, /* mdrun command string */
1352 char *cmd_args_bench, /* arguments for mdrun in a string */
1353 const t_filenm *fnm, /* List of filenames from command line */
1354 int nfile, /* Number of files specified on the cmdl. */
1355 int presteps, /* DLB equilibration steps, is checked */
1356 gmx_large_int_t cpt_steps) /* Time step counter in the checkpoint */
1358 int i, nr, k, ret, count = 0, totaltests;
1359 int *nPMEnodes = NULL;
1362 char *command, *cmd_stub;
1364 gmx_bool bResetProblem = FALSE;
1365 gmx_bool bFirst = TRUE;
1368 /* This string array corresponds to the eParselog enum type at the start
1370 const char* ParseLog[] = {
1372 "Logfile not found!",
1373 "No timings, logfile truncated?",
1374 "Run was terminated.",
1375 "Counters were not reset properly.",
1376 "No DD grid found for these settings.",
1377 "TPX version conflict!",
1378 "mdrun was not started in parallel!",
1381 char str_PME_f_load[13];
1384 /* Allocate space for the mdrun command line. 100 extra characters should
1385 be more than enough for the -npme etcetera arguments */
1386 cmdline_length = strlen(cmd_mpirun)
1389 + strlen(cmd_args_bench)
1390 + strlen(tpr_names[0]) + 100;
1391 snew(command, cmdline_length);
1392 snew(cmd_stub, cmdline_length);
1394 /* Construct the part of the command line that stays the same for all tests: */
1397 sprintf(cmd_stub, "%s%s", cmd_mdrun, cmd_np);
1401 sprintf(cmd_stub, "%s%s%s ", cmd_mpirun, cmd_np, cmd_mdrun);
1404 /* Create a list of numbers of PME nodes to test */
1405 if (npme_fixed < -1)
1407 make_npme_list(npmevalues_opt, pmeentries, &nPMEnodes,
1408 nnodes, minPMEnodes, maxPMEnodes);
1414 nPMEnodes[0] = npme_fixed;
1415 fprintf(stderr, "Will use a fixed number of %d PME-only nodes.\n", nPMEnodes[0]);
1420 fprintf(fp, "\nNo benchmarks done since number of repeats (-r) is 0.\n");
1422 finalize(opt2fn("-p", nfile, fnm));
1426 /* Allocate one dataset for each tpr input file: */
1427 init_perfdata(perfdata, nr_tprs, *pmeentries, repeats);
1429 /*****************************************/
1430 /* Main loop over all tpr files to test: */
1431 /*****************************************/
1432 totaltests = nr_tprs*(*pmeentries)*repeats;
1433 for (k = 0; k < nr_tprs; k++)
1435 fprintf(fp, "\nIndividual timings for input file %d (%s):\n", k, tpr_names[k]);
1436 fprintf(fp, "PME nodes Gcycles ns/day PME/f Remark\n");
1437 /* Loop over various numbers of PME nodes: */
1438 for (i = 0; i < *pmeentries; i++)
1440 pd = &perfdata[k][i];
1442 /* Loop over the repeats for each scenario: */
1443 for (nr = 0; nr < repeats; nr++)
1445 pd->nPMEnodes = nPMEnodes[i];
1447 /* Add -npme and -s to the command line and save it. Note that
1448 * the -passall (if set) options requires cmd_args_bench to be
1449 * at the end of the command line string */
1450 snew(pd->mdrun_cmd_line, cmdline_length);
1451 sprintf(pd->mdrun_cmd_line, "%s-npme %d -s %s %s",
1452 cmd_stub, pd->nPMEnodes, tpr_names[k], cmd_args_bench);
1454 /* To prevent that all benchmarks fail due to a show-stopper argument
1455 * on the mdrun command line, we make a quick check with mdrun -h first */
1458 make_sure_it_runs(pd->mdrun_cmd_line, cmdline_length, fp);
1462 /* Do a benchmark simulation: */
1465 sprintf(buf, ", pass %d/%d", nr+1, repeats);
1471 fprintf(stdout, "\n=== Progress %2.0f%%, tpr %d/%d, run %d/%d%s:\n",
1472 (100.0*count)/totaltests,
1473 k+1, nr_tprs, i+1, *pmeentries, buf);
1474 make_backup(opt2fn("-err", nfile, fnm));
1475 sprintf(command, "%s 1> /dev/null 2>%s", pd->mdrun_cmd_line, opt2fn("-err", nfile, fnm));
1476 fprintf(stdout, "%s\n", pd->mdrun_cmd_line);
1477 gmx_system_call(command);
1479 /* Collect the performance data from the log file; also check stderr
1480 * for fatal errors */
1481 ret = parse_logfile(opt2fn("-bg", nfile, fnm), opt2fn("-err", nfile, fnm),
1482 pd, nr, presteps, cpt_steps, nnodes);
1483 if ((presteps > 0) && (ret == eParselogResetProblem))
1485 bResetProblem = TRUE;
1488 if (-1 == pd->nPMEnodes)
1490 sprintf(buf, "(%3d)", pd->guessPME);
1498 if (pd->PME_f_load[nr] > 0.0)
1500 sprintf(str_PME_f_load, "%12.3f", pd->PME_f_load[nr]);
1504 sprintf(str_PME_f_load, "%s", " - ");
1507 /* Write the data we got to disk */
1508 fprintf(fp, "%4d%s %12.3f %12.3f %s %s", pd->nPMEnodes,
1509 buf, pd->Gcycles[nr], pd->ns_per_day[nr], str_PME_f_load, ParseLog[ret]);
1510 if (!(ret == eParselogOK || ret == eParselogNoDDGrid || ret == eParselogNotFound) )
1512 fprintf(fp, " Check %s file for problems.", ret == eParselogFatal ? "err" : "log");
1518 /* Do some cleaning up and delete the files we do not need any more */
1519 cleanup(fnm, nfile, k, nnodes, pd->nPMEnodes, nr, ret == eParselogFatal);
1521 /* If the first run with this number of processors already failed, do not try again: */
1522 if (pd->Gcycles[0] <= 0.0 && repeats > 1)
1524 fprintf(stdout, "Skipping remaining passes of unsuccessful setting, see log file for details.\n");
1525 count += repeats-(nr+1);
1528 } /* end of repeats loop */
1529 } /* end of -npme loop */
1530 } /* end of tpr file loop */
1535 fprintf(fp, "WARNING: The cycle and time step counters could not be reset properly. ");
1543 static void check_input(
1550 real maxPMEfraction,
1551 real minPMEfraction,
1553 gmx_large_int_t bench_nsteps,
1554 const t_filenm *fnm,
1564 /* Make sure the input file exists */
1565 if (!gmx_fexist(opt2fn("-s", nfile, fnm)))
1567 gmx_fatal(FARGS, "File %s not found.", opt2fn("-s", nfile, fnm));
1570 /* Make sure that the checkpoint file is not overwritten during benchmarking */
1571 if ( (0 == strcmp(opt2fn("-cpi", nfile, fnm), opt2fn("-bcpo", nfile, fnm)) ) && (sim_part > 1) )
1573 gmx_fatal(FARGS, "Checkpoint input (-cpi) and benchmark checkpoint output (-bcpo) files must not be identical.\n"
1574 "The checkpoint input file must not be overwritten during the benchmarks.\n");
1577 /* Make sure that repeats is >= 0 (if == 0, only write tpr files) */
1580 gmx_fatal(FARGS, "Number of repeats < 0!");
1583 /* Check number of nodes */
1586 gmx_fatal(FARGS, "Number of nodes/threads must be a positive integer.");
1589 /* Automatically choose -ntpr if not set */
1599 /* Set a reasonable scaling factor for rcoulomb */
1602 *rmax = rcoulomb * 1.2;
1605 fprintf(stderr, "Will test %d tpr file%s.\n", *ntprs, *ntprs == 1 ? "" : "s");
1611 fprintf(stderr, "Note: Choose ntpr>1 to shift PME load between real and reciprocal space.\n");
1615 /* Make shure that rmin <= rcoulomb <= rmax */
1624 if (!(*rmin <= *rmax) )
1626 gmx_fatal(FARGS, "Please choose the Coulomb radii such that rmin <= rmax.\n"
1627 "rmin = %g, rmax = %g, actual rcoul from .tpr file = %g\n", *rmin, *rmax, rcoulomb);
1629 /* Add test scenarios if rmin or rmax were set */
1632 if (!is_equal(*rmin, rcoulomb) && (*ntprs == 1) )
1635 fprintf(stderr, "NOTE: Setting -rmin to %g changed -ntpr to %d\n",
1638 if (!is_equal(*rmax, rcoulomb) && (*ntprs == 1) )
1641 fprintf(stderr, "NOTE: Setting -rmax to %g changed -ntpr to %d\n",
1646 /* If one of rmin, rmax is set, we need 2 tpr files at minimum */
1647 if (!is_equal(*rmax, rcoulomb) || !is_equal(*rmin, rcoulomb) )
1649 *ntprs = max(*ntprs, 2);
1652 /* If both rmin, rmax are set, we need 3 tpr files at minimum */
1653 if (!is_equal(*rmax, rcoulomb) && !is_equal(*rmin, rcoulomb) )
1655 *ntprs = max(*ntprs, 3);
1660 fprintf(stderr, "NOTE: Your rmin, rmax setting changed -ntpr to %d\n", *ntprs);
1665 if (is_equal(*rmin, rcoulomb) && is_equal(rcoulomb, *rmax)) /* We have just a single rc */
1667 fprintf(stderr, "WARNING: Resetting -ntpr to 1 since no Coulomb radius scaling is requested.\n"
1668 "Please set rmin < rmax to test Coulomb radii in the [rmin, rmax] interval\n"
1669 "with correspondingly adjusted PME grid settings\n");
1674 /* Check whether max and min fraction are within required values */
1675 if (maxPMEfraction > 0.5 || maxPMEfraction < 0)
1677 gmx_fatal(FARGS, "-max must be between 0 and 0.5");
1679 if (minPMEfraction > 0.5 || minPMEfraction < 0)
1681 gmx_fatal(FARGS, "-min must be between 0 and 0.5");
1683 if (maxPMEfraction < minPMEfraction)
1685 gmx_fatal(FARGS, "-max must be larger or equal to -min");
1688 /* Check whether the number of steps - if it was set - has a reasonable value */
1689 if (bench_nsteps < 0)
1691 gmx_fatal(FARGS, "Number of steps must be positive.");
1694 if (bench_nsteps > 10000 || bench_nsteps < 100)
1696 fprintf(stderr, "WARNING: steps=");
1697 fprintf(stderr, gmx_large_int_pfmt, bench_nsteps);
1698 fprintf(stderr, ". Are you sure you want to perform so %s steps for each benchmark?\n", (bench_nsteps < 100) ? "few" : "many");
1703 gmx_fatal(FARGS, "Cannot have a negative number of presteps.\n");
1706 /* Check for rcoulomb scaling if more than one .tpr file is tested */
1709 if (*rmin/rcoulomb < 0.75 || *rmax/rcoulomb > 1.25)
1711 fprintf(stderr, "WARNING: Applying extreme scaling factor. I hope you know what you are doing.\n");
1715 /* If a fixed number of PME nodes is set we do rcoulomb and PME gird tuning
1716 * only. We need to check whether the requested number of PME-only nodes
1718 if (npme_fixed > -1)
1720 /* No more than 50% of all nodes can be assigned as PME-only nodes. */
1721 if (2*npme_fixed > nnodes)
1723 gmx_fatal(FARGS, "Cannot have more than %d PME-only nodes for a total of %d nodes (you chose %d).\n",
1724 nnodes/2, nnodes, npme_fixed);
1726 if ((npme_fixed > 0) && (5*npme_fixed < nnodes))
1728 fprintf(stderr, "WARNING: Only %g percent of the nodes are assigned as PME-only nodes.\n",
1729 100.0*((real)npme_fixed / (real)nnodes));
1731 if (opt2parg_bSet("-min", npargs, pa) || opt2parg_bSet("-max", npargs, pa))
1733 fprintf(stderr, "NOTE: The -min, -max, and -npme options have no effect when a\n"
1734 " fixed number of PME-only nodes is requested with -fix.\n");
1740 /* Returns TRUE when "opt" is needed at launch time */
1741 static gmx_bool is_launch_file(char *opt, gmx_bool bSet)
1743 /* Apart from the input .tpr and the output log files we need all options that
1744 * were set on the command line and that do not start with -b */
1745 if (0 == strncmp(opt, "-b", 2) || 0 == strncmp(opt, "-s", 2)
1746 || 0 == strncmp(opt, "-err", 4) || 0 == strncmp(opt, "-p", 2) )
1755 /* Returns TRUE when "opt" defines a file which is needed for the benchmarks runs */
1756 static gmx_bool is_bench_file(char *opt, gmx_bool bSet, gmx_bool bOptional, gmx_bool bIsOutput)
1758 /* Apart from the input .tpr, all files starting with "-b" are for
1759 * _b_enchmark files exclusively */
1760 if (0 == strncmp(opt, "-s", 2))
1765 if (0 == strncmp(opt, "-b", 2) || 0 == strncmp(opt, "-s", 2))
1767 if (!bOptional || bSet)
1784 if (bSet) /* These are additional input files like -cpi -ei */
1797 /* Adds 'buf' to 'str' */
1798 static void add_to_string(char **str, char *buf)
1803 len = strlen(*str) + strlen(buf) + 1;
1809 /* Create the command line for the benchmark as well as for the real run */
1810 static void create_command_line_snippets(
1811 gmx_bool bAppendFiles,
1812 gmx_bool bKeepAndNumCPT,
1813 gmx_bool bResetHWay,
1817 char *cmd_args_bench[], /* command line arguments for benchmark runs */
1818 char *cmd_args_launch[], /* command line arguments for simulation run */
1819 char extra_args[]) /* Add this to the end of the command line */
1824 char strbuf[STRLEN];
1827 /* strlen needs at least '\0' as a string: */
1828 snew(*cmd_args_bench, 1);
1829 snew(*cmd_args_launch, 1);
1830 *cmd_args_launch[0] = '\0';
1831 *cmd_args_bench[0] = '\0';
1834 /*******************************************/
1835 /* 1. Process other command line arguments */
1836 /*******************************************/
1839 /* Add equilibration steps to benchmark options */
1840 sprintf(strbuf, "-resetstep %d ", presteps);
1841 add_to_string(cmd_args_bench, strbuf);
1843 /* These switches take effect only at launch time */
1844 if (FALSE == bAppendFiles)
1846 add_to_string(cmd_args_launch, "-noappend ");
1850 add_to_string(cmd_args_launch, "-cpnum ");
1854 add_to_string(cmd_args_launch, "-resethway ");
1857 /********************/
1858 /* 2. Process files */
1859 /********************/
1860 for (i = 0; i < nfile; i++)
1862 opt = (char *)fnm[i].opt;
1863 name = opt2fn(opt, nfile, fnm);
1865 /* Strbuf contains the options, now let's sort out where we need that */
1866 sprintf(strbuf, "%s %s ", opt, name);
1868 if (is_bench_file(opt, opt2bSet(opt, nfile, fnm), is_optional(&fnm[i]), is_output(&fnm[i])) )
1870 /* All options starting with -b* need the 'b' removed,
1871 * therefore overwrite strbuf */
1872 if (0 == strncmp(opt, "-b", 2))
1874 sprintf(strbuf, "-%s %s ", &opt[2], name);
1877 add_to_string(cmd_args_bench, strbuf);
1880 if (is_launch_file(opt, opt2bSet(opt, nfile, fnm)) )
1882 add_to_string(cmd_args_launch, strbuf);
1886 add_to_string(cmd_args_bench, extra_args);
1887 add_to_string(cmd_args_launch, extra_args);
1891 /* Set option opt */
1892 static void setopt(const char *opt, int nfile, t_filenm fnm[])
1896 for (i = 0; (i < nfile); i++)
1898 if (strcmp(opt, fnm[i].opt) == 0)
1900 fnm[i].flag |= ffSET;
1906 /* This routine inspects the tpr file and ...
1907 * 1. checks for output files that get triggered by a tpr option. These output
1908 * files are marked as 'set' to allow for a proper cleanup after each
1910 * 2. returns the PME:PP load ratio
1911 * 3. returns rcoulomb from the tpr */
1912 static float inspect_tpr(int nfile, t_filenm fnm[], real *rcoulomb)
1914 gmx_bool bPull; /* Is pulling requested in .tpr file? */
1915 gmx_bool bTpi; /* Is test particle insertion requested? */
1916 gmx_bool bFree; /* Is a free energy simulation requested? */
1917 gmx_bool bNM; /* Is a normal mode analysis requested? */
1923 /* Check tpr file for options that trigger extra output files */
1924 read_tpx_state(opt2fn("-s", nfile, fnm), &ir, &state, NULL, &mtop);
1925 bPull = (epullNO != ir.ePull);
1926 bFree = (efepNO != ir.efep );
1927 bNM = (eiNM == ir.eI );
1928 bTpi = EI_TPI(ir.eI);
1930 /* Set these output files on the tuning command-line */
1933 setopt("-pf", nfile, fnm);
1934 setopt("-px", nfile, fnm);
1938 setopt("-dhdl", nfile, fnm);
1942 setopt("-tpi", nfile, fnm);
1943 setopt("-tpid", nfile, fnm);
1947 setopt("-mtx", nfile, fnm);
1950 *rcoulomb = ir.rcoulomb;
1952 /* Return the estimate for the number of PME nodes */
1953 return pme_load_estimate(&mtop, &ir, state.box);
1957 static void couple_files_options(int nfile, t_filenm fnm[])
1960 gmx_bool bSet, bBench;
1965 for (i = 0; i < nfile; i++)
1967 opt = (char *)fnm[i].opt;
1968 bSet = ((fnm[i].flag & ffSET) != 0);
1969 bBench = (0 == strncmp(opt, "-b", 2));
1971 /* Check optional files */
1972 /* If e.g. -eo is set, then -beo also needs to be set */
1973 if (is_optional(&fnm[i]) && bSet && !bBench)
1975 sprintf(buf, "-b%s", &opt[1]);
1976 setopt(buf, nfile, fnm);
1978 /* If -beo is set, then -eo also needs to be! */
1979 if (is_optional(&fnm[i]) && bSet && bBench)
1981 sprintf(buf, "-%s", &opt[2]);
1982 setopt(buf, nfile, fnm);
1988 static double gettime()
1990 #ifdef HAVE_GETTIMEOFDAY
1994 gettimeofday(&t, NULL);
1996 seconds = (double) t.tv_sec + 1e-6*(double)t.tv_usec;
2002 seconds = time(NULL);
2009 #define BENCHSTEPS (1000)
2011 int gmx_tune_pme(int argc, char *argv[])
2013 const char *desc[] = {
2014 "For a given number [TT]-np[tt] or [TT]-ntmpi[tt] of processors/threads, this program systematically",
2015 "times [TT]mdrun[tt] with various numbers of PME-only nodes and determines",
2016 "which setting is fastest. It will also test whether performance can",
2017 "be enhanced by shifting load from the reciprocal to the real space",
2018 "part of the Ewald sum. ",
2019 "Simply pass your [TT].tpr[tt] file to [TT]g_tune_pme[tt] together with other options",
2020 "for [TT]mdrun[tt] as needed.[PAR]",
2021 "Which executables are used can be set in the environment variables",
2022 "MPIRUN and MDRUN. If these are not present, 'mpirun' and 'mdrun'",
2023 "will be used as defaults. Note that for certain MPI frameworks you",
2024 "need to provide a machine- or hostfile. This can also be passed",
2025 "via the MPIRUN variable, e.g.[PAR]",
2026 "[TT]export MPIRUN=\"/usr/local/mpirun -machinefile hosts\"[tt][PAR]",
2027 "Please call [TT]g_tune_pme[tt] with the normal options you would pass to",
2028 "[TT]mdrun[tt] and add [TT]-np[tt] for the number of processors to perform the",
2029 "tests on, or [TT]-ntmpi[tt] for the number of threads. You can also add [TT]-r[tt]",
2030 "to repeat each test several times to get better statistics. [PAR]",
2031 "[TT]g_tune_pme[tt] can test various real space / reciprocal space workloads",
2032 "for you. With [TT]-ntpr[tt] you control how many extra [TT].tpr[tt] files will be",
2033 "written with enlarged cutoffs and smaller Fourier grids respectively.",
2034 "Typically, the first test (number 0) will be with the settings from the input",
2035 "[TT].tpr[tt] file; the last test (number [TT]ntpr[tt]) will have the Coulomb cutoff",
2036 "specified by [TT]-rmax[tt] with a somwhat smaller PME grid at the same time. ",
2037 "In this last test, the Fourier spacing is multiplied with [TT]rmax[tt]/rcoulomb. ",
2038 "The remaining [TT].tpr[tt] files will have equally-spaced Coulomb radii (and Fourier "
2039 "spacings) between these extremes. [BB]Note[bb] that you can set [TT]-ntpr[tt] to 1",
2040 "if you just seek the optimal number of PME-only nodes; in that case",
2041 "your input [TT].tpr[tt] file will remain unchanged.[PAR]",
2042 "For the benchmark runs, the default of 1000 time steps should suffice for most",
2043 "MD systems. The dynamic load balancing needs about 100 time steps",
2044 "to adapt to local load imbalances, therefore the time step counters",
2045 "are by default reset after 100 steps. For large systems (>1M atoms), as well as ",
2046 "for a higher accuarcy of the measurements, you should set [TT]-resetstep[tt] to a higher value.",
2047 "From the 'DD' load imbalance entries in the md.log output file you",
2048 "can tell after how many steps the load is sufficiently balanced. Example call:[PAR]"
2049 "[TT]g_tune_pme -np 64 -s protein.tpr -launch[tt][PAR]",
2050 "After calling [TT]mdrun[tt] several times, detailed performance information",
2051 "is available in the output file [TT]perf.out.[tt] ",
2052 "[BB]Note[bb] that during the benchmarks, a couple of temporary files are written",
2053 "(options [TT]-b[tt]*), these will be automatically deleted after each test.[PAR]",
2054 "If you want the simulation to be started automatically with the",
2055 "optimized parameters, use the command line option [TT]-launch[tt].[PAR]",
2060 int pmeentries = 0; /* How many values for -npme do we actually test for each tpr file */
2061 real maxPMEfraction = 0.50;
2062 real minPMEfraction = 0.25;
2063 int maxPMEnodes, minPMEnodes;
2064 float guessPMEratio; /* guessed PME:PP ratio based on the tpr file */
2065 float guessPMEnodes;
2066 int npme_fixed = -2; /* If >= -1, use only this number
2067 * of PME-only nodes */
2069 real rmin = 0.0, rmax = 0.0; /* min and max value for rcoulomb if scaling is requested */
2070 real rcoulomb = -1.0; /* Coulomb radius as set in .tpr file */
2071 gmx_bool bScaleRvdw = TRUE;
2072 gmx_large_int_t bench_nsteps = BENCHSTEPS;
2073 gmx_large_int_t new_sim_nsteps = -1; /* -1 indicates: not set by the user */
2074 gmx_large_int_t cpt_steps = 0; /* Step counter in .cpt input file */
2075 int presteps = 100; /* Do a full cycle reset after presteps steps */
2076 gmx_bool bOverwrite = FALSE, bKeepTPR;
2077 gmx_bool bLaunch = FALSE;
2078 char *ExtraArgs = NULL;
2079 char **tpr_names = NULL;
2080 const char *simulation_tpr = NULL;
2081 int best_npme, best_tpr;
2082 int sim_part = 1; /* For benchmarks with checkpoint files */
2085 /* Default program names if nothing else is found */
2086 char *cmd_mpirun = NULL, *cmd_mdrun = NULL;
2087 char *cmd_args_bench, *cmd_args_launch;
2088 char *cmd_np = NULL;
2090 t_perf **perfdata = NULL;
2096 /* Print out how long the tuning took */
2099 static t_filenm fnm[] = {
2101 { efOUT, "-p", "perf", ffWRITE },
2102 { efLOG, "-err", "bencherr", ffWRITE },
2103 { efTPX, "-so", "tuned", ffWRITE },
2105 { efTPX, NULL, NULL, ffREAD },
2106 { efTRN, "-o", NULL, ffWRITE },
2107 { efXTC, "-x", NULL, ffOPTWR },
2108 { efCPT, "-cpi", NULL, ffOPTRD },
2109 { efCPT, "-cpo", NULL, ffOPTWR },
2110 { efSTO, "-c", "confout", ffWRITE },
2111 { efEDR, "-e", "ener", ffWRITE },
2112 { efLOG, "-g", "md", ffWRITE },
2113 { efXVG, "-dhdl", "dhdl", ffOPTWR },
2114 { efXVG, "-field", "field", ffOPTWR },
2115 { efXVG, "-table", "table", ffOPTRD },
2116 { efXVG, "-tabletf", "tabletf", ffOPTRD },
2117 { efXVG, "-tablep", "tablep", ffOPTRD },
2118 { efXVG, "-tableb", "table", ffOPTRD },
2119 { efTRX, "-rerun", "rerun", ffOPTRD },
2120 { efXVG, "-tpi", "tpi", ffOPTWR },
2121 { efXVG, "-tpid", "tpidist", ffOPTWR },
2122 { efEDI, "-ei", "sam", ffOPTRD },
2123 { efXVG, "-eo", "edsam", ffOPTWR },
2124 { efGCT, "-j", "wham", ffOPTRD },
2125 { efGCT, "-jo", "bam", ffOPTWR },
2126 { efXVG, "-ffout", "gct", ffOPTWR },
2127 { efXVG, "-devout", "deviatie", ffOPTWR },
2128 { efXVG, "-runav", "runaver", ffOPTWR },
2129 { efXVG, "-px", "pullx", ffOPTWR },
2130 { efXVG, "-pf", "pullf", ffOPTWR },
2131 { efXVG, "-ro", "rotation", ffOPTWR },
2132 { efLOG, "-ra", "rotangles", ffOPTWR },
2133 { efLOG, "-rs", "rotslabs", ffOPTWR },
2134 { efLOG, "-rt", "rottorque", ffOPTWR },
2135 { efMTX, "-mtx", "nm", ffOPTWR },
2136 { efNDX, "-dn", "dipole", ffOPTWR },
2137 /* Output files that are deleted after each benchmark run */
2138 { efTRN, "-bo", "bench", ffWRITE },
2139 { efXTC, "-bx", "bench", ffWRITE },
2140 { efCPT, "-bcpo", "bench", ffWRITE },
2141 { efSTO, "-bc", "bench", ffWRITE },
2142 { efEDR, "-be", "bench", ffWRITE },
2143 { efLOG, "-bg", "bench", ffWRITE },
2144 { efXVG, "-beo", "benchedo", ffOPTWR },
2145 { efXVG, "-bdhdl", "benchdhdl", ffOPTWR },
2146 { efXVG, "-bfield", "benchfld", ffOPTWR },
2147 { efXVG, "-btpi", "benchtpi", ffOPTWR },
2148 { efXVG, "-btpid", "benchtpid", ffOPTWR },
2149 { efGCT, "-bjo", "bench", ffOPTWR },
2150 { efXVG, "-bffout", "benchgct", ffOPTWR },
2151 { efXVG, "-bdevout", "benchdev", ffOPTWR },
2152 { efXVG, "-brunav", "benchrnav", ffOPTWR },
2153 { efXVG, "-bpx", "benchpx", ffOPTWR },
2154 { efXVG, "-bpf", "benchpf", ffOPTWR },
2155 { efXVG, "-bro", "benchrot", ffOPTWR },
2156 { efLOG, "-bra", "benchrota", ffOPTWR },
2157 { efLOG, "-brs", "benchrots", ffOPTWR },
2158 { efLOG, "-brt", "benchrott", ffOPTWR },
2159 { efMTX, "-bmtx", "benchn", ffOPTWR },
2160 { efNDX, "-bdn", "bench", ffOPTWR }
2163 gmx_bool bThreads = FALSE;
2167 const char *procstring[] =
2168 { NULL, "-np", "-n", "none", NULL };
2169 const char *npmevalues_opt[] =
2170 { NULL, "auto", "all", "subset", NULL };
2172 gmx_bool bAppendFiles = TRUE;
2173 gmx_bool bKeepAndNumCPT = FALSE;
2174 gmx_bool bResetCountersHalfWay = FALSE;
2175 gmx_bool bBenchmark = TRUE;
2177 output_env_t oenv = NULL;
2180 /***********************/
2181 /* g_tune_pme options: */
2182 /***********************/
2183 { "-np", FALSE, etINT, {&nnodes},
2184 "Number of nodes to run the tests on (must be > 2 for separate PME nodes)" },
2185 { "-npstring", FALSE, etENUM, {procstring},
2186 "Specify the number of processors to [TT]$MPIRUN[tt] using this string"},
2187 { "-ntmpi", FALSE, etINT, {&nthreads},
2188 "Number of MPI-threads to run the tests on (turns MPI & mpirun off)"},
2189 { "-r", FALSE, etINT, {&repeats},
2190 "Repeat each test this often" },
2191 { "-max", FALSE, etREAL, {&maxPMEfraction},
2192 "Max fraction of PME nodes to test with" },
2193 { "-min", FALSE, etREAL, {&minPMEfraction},
2194 "Min fraction of PME nodes to test with" },
2195 { "-npme", FALSE, etENUM, {npmevalues_opt},
2196 "Within -min and -max, benchmark all possible values for [TT]-npme[tt], or just a reasonable subset. "
2197 "Auto neglects -min and -max and chooses reasonable values around a guess for npme derived from the .tpr"},
2198 { "-fix", FALSE, etINT, {&npme_fixed},
2199 "If >= -1, do not vary the number of PME-only nodes, instead use this fixed value and only vary rcoulomb and the PME grid spacing."},
2200 { "-rmax", FALSE, etREAL, {&rmax},
2201 "If >0, maximal rcoulomb for -ntpr>1 (rcoulomb upscaling results in fourier grid downscaling)" },
2202 { "-rmin", FALSE, etREAL, {&rmin},
2203 "If >0, minimal rcoulomb for -ntpr>1" },
2204 { "-scalevdw", FALSE, etBOOL, {&bScaleRvdw},
2205 "Scale rvdw along with rcoulomb"},
2206 { "-ntpr", FALSE, etINT, {&ntprs},
2207 "Number of [TT].tpr[tt] files to benchmark. Create this many files with different rcoulomb scaling factors depending on -rmin and -rmax. "
2208 "If < 1, automatically choose the number of [TT].tpr[tt] files to test" },
2209 { "-steps", FALSE, etGMX_LARGE_INT, {&bench_nsteps},
2210 "Take timings for this many steps in the benchmark runs" },
2211 { "-resetstep", FALSE, etINT, {&presteps},
2212 "Let dlb equilibrate this many steps before timings are taken (reset cycle counters after this many steps)" },
2213 { "-simsteps", FALSE, etGMX_LARGE_INT, {&new_sim_nsteps},
2214 "If non-negative, perform this many steps in the real run (overwrites nsteps from [TT].tpr[tt], add [TT].cpt[tt] steps)" },
2215 { "-launch", FALSE, etBOOL, {&bLaunch},
2216 "Launch the real simulation after optimization" },
2217 { "-bench", FALSE, etBOOL, {&bBenchmark},
2218 "Run the benchmarks or just create the input [TT].tpr[tt] files?" },
2219 /******************/
2220 /* mdrun options: */
2221 /******************/
2222 /* We let g_tune_pme parse and understand these options, because we need to
2223 * prevent that they appear on the mdrun command line for the benchmarks */
2224 { "-append", FALSE, etBOOL, {&bAppendFiles},
2225 "Append to previous output files when continuing from checkpoint instead of adding the simulation part number to all file names (for launch only)" },
2226 { "-cpnum", FALSE, etBOOL, {&bKeepAndNumCPT},
2227 "Keep and number checkpoint files (launch only)" },
2228 { "-resethway", FALSE, etBOOL, {&bResetCountersHalfWay},
2229 "HIDDENReset the cycle counters after half the number of steps or halfway [TT]-maxh[tt] (launch only)" }
2232 #define NFILE asize(fnm)
2234 seconds = gettime();
2236 if (!parse_common_args(&argc, argv, PCA_NOEXIT_ON_ARGS,
2237 NFILE, fnm, asize(pa), pa, asize(desc), desc,
2243 /* Store the remaining unparsed command line entries in a string which
2244 * is then attached to the mdrun command line */
2246 ExtraArgs[0] = '\0';
2247 for (i = 1; i < argc; i++) /* argc will now be 1 if everything was understood */
2249 add_to_string(&ExtraArgs, argv[i]);
2250 add_to_string(&ExtraArgs, " ");
2253 if (opt2parg_bSet("-ntmpi", asize(pa), pa))
2256 if (opt2parg_bSet("-npstring", asize(pa), pa))
2258 fprintf(stderr, "WARNING: -npstring has no effect when using threads.\n");
2263 gmx_fatal(FARGS, "Can't run multi-threaded MPI simulation yet!");
2265 /* and now we just set this; a bit of an ugly hack*/
2268 /* Check for PME:PP ratio and whether tpr triggers additional output files */
2269 guessPMEratio = inspect_tpr(NFILE, fnm, &rcoulomb);
2271 /* Automatically set -beo options if -eo is set etc. */
2272 couple_files_options(NFILE, fnm);
2274 /* Construct the command line arguments for benchmark runs
2275 * as well as for the simulation run */
2278 sprintf(bbuf, " -ntmpi %d ", nthreads);
2282 /* This string will be used for MPI runs and will appear after the
2283 * mpirun command. */
2284 if (strcmp(procstring[0], "none") != 0)
2286 sprintf(bbuf, " %s %d ", procstring[0], nnodes);
2296 create_command_line_snippets(bAppendFiles, bKeepAndNumCPT, bResetCountersHalfWay, presteps,
2297 NFILE, fnm, &cmd_args_bench, &cmd_args_launch, ExtraArgs);
2299 /* Read in checkpoint file if requested */
2301 if (opt2bSet("-cpi", NFILE, fnm))
2304 cr->duty = DUTY_PP; /* makes the following routine happy */
2305 read_checkpoint_simulation_part(opt2fn("-cpi", NFILE, fnm),
2306 &sim_part, &cpt_steps, cr,
2307 FALSE, NFILE, fnm, NULL, NULL);
2310 /* sim_part will now be 1 if no checkpoint file was found */
2313 gmx_fatal(FARGS, "Checkpoint file %s not found!", opt2fn("-cpi", NFILE, fnm));
2317 /* Open performance output file and write header info */
2318 fp = ffopen(opt2fn("-p", NFILE, fnm), "w");
2320 /* Make a quick consistency check of command line parameters */
2321 check_input(nnodes, repeats, &ntprs, &rmin, rcoulomb, &rmax,
2322 maxPMEfraction, minPMEfraction, npme_fixed,
2323 bench_nsteps, fnm, NFILE, sim_part, presteps,
2326 /* Determine the maximum and minimum number of PME nodes to test,
2327 * the actual list of settings is build in do_the_tests(). */
2328 if ((nnodes > 2) && (npme_fixed < -1))
2330 if (0 == strcmp(npmevalues_opt[0], "auto"))
2332 /* Determine the npme range automatically based on the PME:PP load guess */
2333 if (guessPMEratio > 1.0)
2335 /* More PME than PP work, probably we do not need separate PME nodes at all! */
2336 maxPMEnodes = nnodes/2;
2337 minPMEnodes = nnodes/2;
2341 /* PME : PP load is in the range 0..1, let's test around the guess */
2342 guessPMEnodes = nnodes/(1.0 + 1.0/guessPMEratio);
2343 minPMEnodes = floor(0.7*guessPMEnodes);
2344 maxPMEnodes = ceil(1.6*guessPMEnodes);
2345 maxPMEnodes = min(maxPMEnodes, nnodes/2);
2350 /* Determine the npme range based on user input */
2351 maxPMEnodes = floor(maxPMEfraction*nnodes);
2352 minPMEnodes = max(floor(minPMEfraction*nnodes), 0);
2353 fprintf(stdout, "Will try runs with %d ", minPMEnodes);
2354 if (maxPMEnodes != minPMEnodes)
2356 fprintf(stdout, "- %d ", maxPMEnodes);
2358 fprintf(stdout, "PME-only nodes.\n Note that the automatic number of PME-only nodes and no separate PME nodes are always tested.\n");
2367 /* Get the commands we need to set up the runs from environment variables */
2368 get_program_paths(bThreads, &cmd_mpirun, cmd_np, &cmd_mdrun, repeats);
2370 /* Print some header info to file */
2372 fprintf(fp, "\n P E R F O R M A N C E R E S U L T S\n");
2374 fprintf(fp, "%s for Gromacs %s\n", ShortProgram(), GromacsVersion());
2377 fprintf(fp, "Number of nodes : %d\n", nnodes);
2378 fprintf(fp, "The mpirun command is : %s\n", cmd_mpirun);
2379 if (strcmp(procstring[0], "none") != 0)
2381 fprintf(fp, "Passing # of nodes via : %s\n", procstring[0]);
2385 fprintf(fp, "Not setting number of nodes in system call\n");
2390 fprintf(fp, "Number of threads : %d\n", nnodes);
2393 fprintf(fp, "The mdrun command is : %s\n", cmd_mdrun);
2394 fprintf(fp, "mdrun args benchmarks : %s\n", cmd_args_bench);
2395 fprintf(fp, "Benchmark steps : ");
2396 fprintf(fp, gmx_large_int_pfmt, bench_nsteps);
2398 fprintf(fp, "dlb equilibration steps : %d\n", presteps);
2401 fprintf(fp, "Checkpoint time step : ");
2402 fprintf(fp, gmx_large_int_pfmt, cpt_steps);
2405 fprintf(fp, "mdrun args at launchtime: %s\n", cmd_args_launch);
2407 if (new_sim_nsteps >= 0)
2410 fprintf(stderr, "Note: Simulation input file %s will have ", opt2fn("-so", NFILE, fnm));
2411 fprintf(stderr, gmx_large_int_pfmt, new_sim_nsteps+cpt_steps);
2412 fprintf(stderr, " steps.\n");
2413 fprintf(fp, "Simulation steps : ");
2414 fprintf(fp, gmx_large_int_pfmt, new_sim_nsteps);
2419 fprintf(fp, "Repeats for each test : %d\n", repeats);
2422 if (npme_fixed >= -1)
2424 fprintf(fp, "Fixing -npme at : %d\n", npme_fixed);
2427 fprintf(fp, "Input file : %s\n", opt2fn("-s", NFILE, fnm));
2428 fprintf(fp, " PME/PP load estimate : %g\n", guessPMEratio);
2430 /* Allocate memory for the inputinfo struct: */
2432 info->nr_inputfiles = ntprs;
2433 for (i = 0; i < ntprs; i++)
2435 snew(info->rcoulomb, ntprs);
2436 snew(info->rvdw, ntprs);
2437 snew(info->rlist, ntprs);
2438 snew(info->rlistlong, ntprs);
2439 snew(info->nkx, ntprs);
2440 snew(info->nky, ntprs);
2441 snew(info->nkz, ntprs);
2442 snew(info->fsx, ntprs);
2443 snew(info->fsy, ntprs);
2444 snew(info->fsz, ntprs);
2446 /* Make alternative tpr files to test: */
2447 snew(tpr_names, ntprs);
2448 for (i = 0; i < ntprs; i++)
2450 snew(tpr_names[i], STRLEN);
2453 /* It can be that ntprs is reduced by make_benchmark_tprs if not enough
2454 * different grids could be found. */
2455 make_benchmark_tprs(opt2fn("-s", NFILE, fnm), tpr_names, bench_nsteps+presteps,
2456 cpt_steps, rmin, rmax, bScaleRvdw, &ntprs, info, fp);
2458 /********************************************************************************/
2459 /* Main loop over all scenarios we need to test: tpr files, PME nodes, repeats */
2460 /********************************************************************************/
2461 snew(perfdata, ntprs);
2464 do_the_tests(fp, tpr_names, maxPMEnodes, minPMEnodes, npme_fixed, npmevalues_opt[0], perfdata, &pmeentries,
2465 repeats, nnodes, ntprs, bThreads, cmd_mpirun, cmd_np, cmd_mdrun,
2466 cmd_args_bench, fnm, NFILE, presteps, cpt_steps);
2468 fprintf(fp, "\nTuning took%8.1f minutes.\n", (gettime()-seconds)/60.0);
2470 /* Analyse the results and give a suggestion for optimal settings: */
2471 bKeepTPR = analyze_data(fp, opt2fn("-p", NFILE, fnm), perfdata, nnodes, ntprs, pmeentries,
2472 repeats, info, &best_tpr, &best_npme);
2474 /* Take the best-performing tpr file and enlarge nsteps to original value */
2475 if (bKeepTPR && !bOverwrite)
2477 simulation_tpr = opt2fn("-s", NFILE, fnm);
2481 simulation_tpr = opt2fn("-so", NFILE, fnm);
2482 modify_PMEsettings(bOverwrite ? (new_sim_nsteps+cpt_steps) : info->orig_sim_steps,
2483 info->orig_init_step, tpr_names[best_tpr], simulation_tpr);
2486 /* Let's get rid of the temporary benchmark input files */
2487 for (i = 0; i < ntprs; i++)
2489 fprintf(stdout, "Deleting temporary benchmark input file %s\n", tpr_names[i]);
2490 remove(tpr_names[i]);
2493 /* Now start the real simulation if the user requested it ... */
2494 launch_simulation(bLaunch, fp, bThreads, cmd_mpirun, cmd_np, cmd_mdrun,
2495 cmd_args_launch, simulation_tpr, best_npme);
2499 /* ... or simply print the performance results to screen: */
2502 finalize(opt2fn("-p", NFILE, fnm));