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_mdrun[])
593 const char def_mpirun[] = "mpirun";
594 const char def_mdrun[] = "mdrun";
596 const char empty_mpirun[] = "";
598 /* Get the commands we need to set up the runs from environment variables */
601 if ( (cp = getenv("MPIRUN")) != NULL)
603 *cmd_mpirun = strdup(cp);
607 *cmd_mpirun = strdup(def_mpirun);
612 *cmd_mpirun = strdup(empty_mpirun);
615 if ( (cp = getenv("MDRUN" )) != NULL)
617 *cmd_mdrun = strdup(cp);
621 *cmd_mdrun = strdup(def_mdrun);
625 /* Check that the commands will run mdrun (perhaps via mpirun) by
626 * running a very quick test simulation. Requires MPI environment to
627 * be available if applicable. */
628 static void check_mdrun_works(gmx_bool bThreads,
629 const char *cmd_mpirun,
631 const char *cmd_mdrun)
633 char *command = NULL;
637 const char filename[] = "benchtest.log";
639 /* This string should always be identical to the one in copyrite.c,
640 * gmx_print_version_info() in the defined(GMX_MPI) section */
641 const char match_mpi[] = "MPI library: MPI";
642 const char match_mdrun[] = "Program: ";
643 gmx_bool bMdrun = FALSE;
644 gmx_bool bMPI = FALSE;
646 /* Run a small test to see whether mpirun + mdrun work */
647 fprintf(stdout, "Making sure that mdrun can be executed. ");
650 snew(command, strlen(cmd_mdrun) + strlen(cmd_np) + strlen(filename) + 50);
651 sprintf(command, "%s%s-version -maxh 0.001 1> %s 2>&1", cmd_mdrun, cmd_np, filename);
655 snew(command, strlen(cmd_mpirun) + strlen(cmd_np) + strlen(cmd_mdrun) + strlen(filename) + 50);
656 sprintf(command, "%s%s%s -version -maxh 0.001 1> %s 2>&1", cmd_mpirun, cmd_np, cmd_mdrun, filename);
658 fprintf(stdout, "Trying '%s' ... ", command);
659 make_backup(filename);
660 gmx_system_call(command);
662 /* Check if we find the characteristic string in the output: */
663 if (!gmx_fexist(filename))
665 gmx_fatal(FARGS, "Output from test run could not be found.");
668 fp = fopen(filename, "r");
669 /* We need to scan the whole output file, since sometimes the queuing system
670 * also writes stuff to stdout/err */
673 cp = fgets(line, STRLEN, fp);
676 if (str_starts(line, match_mdrun) )
680 if (str_starts(line, match_mpi) )
692 gmx_fatal(FARGS, "Need a threaded version of mdrun. This one\n"
694 "seems to have been compiled with MPI instead.",
702 gmx_fatal(FARGS, "Need an MPI-enabled version of mdrun. This one\n"
704 "seems to have been compiled without MPI support.",
711 gmx_fatal(FARGS, "Cannot execute mdrun. Please check %s for problems!",
715 fprintf(stdout, "passed.\n");
723 static void launch_simulation(
724 gmx_bool bLaunch, /* Should the simulation be launched? */
725 FILE *fp, /* General log file */
726 gmx_bool bThreads, /* whether to use threads */
727 char *cmd_mpirun, /* Command for mpirun */
728 char *cmd_np, /* Switch for -np or -ntmpi or empty */
729 char *cmd_mdrun, /* Command for mdrun */
730 char *args_for_mdrun, /* Arguments for mdrun */
731 const char *simulation_tpr, /* This tpr will be simulated */
732 int nPMEnodes) /* Number of PME nodes to use */
737 /* Make enough space for the system call command,
738 * (100 extra chars for -npme ... etc. options should suffice): */
739 snew(command, strlen(cmd_mpirun)+strlen(cmd_mdrun)+strlen(cmd_np)+strlen(args_for_mdrun)+strlen(simulation_tpr)+100);
741 /* Note that the -passall options requires args_for_mdrun to be at the end
742 * of the command line string */
745 sprintf(command, "%s%s-npme %d -s %s %s",
746 cmd_mdrun, cmd_np, nPMEnodes, simulation_tpr, args_for_mdrun);
750 sprintf(command, "%s%s%s -npme %d -s %s %s",
751 cmd_mpirun, cmd_np, cmd_mdrun, nPMEnodes, simulation_tpr, args_for_mdrun);
754 fprintf(fp, "%s this command line to launch the simulation:\n\n%s", bLaunch ? "Using" : "Please use", command);
758 /* Now the real thing! */
761 fprintf(stdout, "\nLaunching simulation with best parameters now.\nExecuting '%s'", command);
764 gmx_system_call(command);
769 static void modify_PMEsettings(
770 gmx_large_int_t simsteps, /* Set this value as number of time steps */
771 gmx_large_int_t init_step, /* Set this value as init_step */
772 const char *fn_best_tpr, /* tpr file with the best performance */
773 const char *fn_sim_tpr) /* name of tpr file to be launched */
781 read_tpx_state(fn_best_tpr, ir, &state, NULL, &mtop);
783 /* Reset nsteps and init_step to the value of the input .tpr file */
784 ir->nsteps = simsteps;
785 ir->init_step = init_step;
787 /* Write the tpr file which will be launched */
788 sprintf(buf, "Writing optimized simulation file %s with nsteps=%s.\n", fn_sim_tpr, gmx_large_int_pfmt);
789 fprintf(stdout, buf, ir->nsteps);
791 write_tpx_state(fn_sim_tpr, ir, &state, &mtop);
797 #define EPME_SWITCHED(e) ((e) == eelPMESWITCH || (e) == eelPMEUSERSWITCH)
799 /* Make additional TPR files with more computational load for the
800 * direct space processors: */
801 static void make_benchmark_tprs(
802 const char *fn_sim_tpr, /* READ : User-provided tpr file */
803 char *fn_bench_tprs[], /* WRITE: Names of benchmark tpr files */
804 gmx_large_int_t benchsteps, /* Number of time steps for benchmark runs */
805 gmx_large_int_t statesteps, /* Step counter in checkpoint file */
806 real rmin, /* Minimal Coulomb radius */
807 real rmax, /* Maximal Coulomb radius */
808 real bScaleRvdw, /* Scale rvdw along with rcoulomb */
809 int *ntprs, /* No. of TPRs to write, each with a different
810 rcoulomb and fourierspacing */
811 t_inputinfo *info, /* Contains information about mdp file options */
812 FILE *fp) /* Write the output here */
818 real nlist_buffer; /* Thickness of the buffer regions for PME-switch potentials */
821 gmx_bool bNote = FALSE;
822 real add; /* Add this to rcoul for the next test */
823 real fac = 1.0; /* Scaling factor for Coulomb radius */
824 real fourierspacing; /* Basic fourierspacing from tpr */
827 sprintf(buf, "Making benchmark tpr file%s with %s time step%s",
828 *ntprs > 1 ? "s" : "", gmx_large_int_pfmt, benchsteps > 1 ? "s" : "");
829 fprintf(stdout, buf, benchsteps);
832 sprintf(buf, " (adding %s steps from checkpoint file)", gmx_large_int_pfmt);
833 fprintf(stdout, buf, statesteps);
834 benchsteps += statesteps;
836 fprintf(stdout, ".\n");
840 read_tpx_state(fn_sim_tpr, ir, &state, NULL, &mtop);
842 /* Check if some kind of PME was chosen */
843 if (EEL_PME(ir->coulombtype) == FALSE)
845 gmx_fatal(FARGS, "Can only do optimizations for simulations with %s electrostatics.",
849 /* Check if rcoulomb == rlist, which is necessary for plain PME. */
850 if ( (ir->cutoff_scheme != ecutsVERLET) &&
851 (eelPME == ir->coulombtype) && !(ir->rcoulomb == ir->rlist))
853 gmx_fatal(FARGS, "%s requires rcoulomb (%f) to be equal to rlist (%f).",
854 EELTYPE(eelPME), ir->rcoulomb, ir->rlist);
856 /* For other PME types, rcoulomb is allowed to be smaller than rlist */
857 else if (ir->rcoulomb > ir->rlist)
859 gmx_fatal(FARGS, "%s requires rcoulomb (%f) to be equal to or smaller than rlist (%f)",
860 EELTYPE(ir->coulombtype), ir->rcoulomb, ir->rlist);
863 if (bScaleRvdw && ir->rvdw != ir->rcoulomb)
865 fprintf(stdout, "NOTE: input rvdw != rcoulomb, will not scale rvdw\n");
869 /* Reduce the number of steps for the benchmarks */
870 info->orig_sim_steps = ir->nsteps;
871 ir->nsteps = benchsteps;
872 /* We must not use init_step from the input tpr file for the benchmarks */
873 info->orig_init_step = ir->init_step;
876 /* For PME-switch potentials, keep the radial distance of the buffer region */
877 nlist_buffer = ir->rlist - ir->rcoulomb;
879 /* Determine length of triclinic box vectors */
880 for (d = 0; d < DIM; d++)
883 for (i = 0; i < DIM; i++)
885 box_size[d] += state.box[d][i]*state.box[d][i];
887 box_size[d] = sqrt(box_size[d]);
890 if (ir->fourier_spacing > 0)
892 info->fsx[0] = ir->fourier_spacing;
893 info->fsy[0] = ir->fourier_spacing;
894 info->fsz[0] = ir->fourier_spacing;
898 /* Reconstruct fourierspacing per dimension from the number of grid points and box size */
899 info->fsx[0] = box_size[XX]/ir->nkx;
900 info->fsy[0] = box_size[YY]/ir->nky;
901 info->fsz[0] = box_size[ZZ]/ir->nkz;
904 /* If no value for the fourierspacing was provided on the command line, we
905 * use the reconstruction from the tpr file */
906 if (ir->fourier_spacing > 0)
908 /* Use the spacing from the tpr */
909 fourierspacing = ir->fourier_spacing;
913 /* Use the maximum observed spacing */
914 fourierspacing = max(max(info->fsx[0], info->fsy[0]), info->fsz[0]);
917 fprintf(stdout, "Calculating PME grid points on the basis of a fourierspacing of %f nm\n", fourierspacing);
919 /* For performance comparisons the number of particles is useful to have */
920 fprintf(fp, " Number of particles : %d\n", mtop.natoms);
922 /* Print information about settings of which some are potentially modified: */
923 fprintf(fp, " Coulomb type : %s\n", EELTYPE(ir->coulombtype));
924 fprintf(fp, " Grid spacing x y z : %f %f %f\n",
925 box_size[XX]/ir->nkx, box_size[YY]/ir->nky, box_size[ZZ]/ir->nkz);
926 fprintf(fp, " Van der Waals type : %s\n", EVDWTYPE(ir->vdwtype));
927 if (EVDW_SWITCHED(ir->vdwtype))
929 fprintf(fp, " rvdw_switch : %f nm\n", ir->rvdw_switch);
931 if (EPME_SWITCHED(ir->coulombtype))
933 fprintf(fp, " rlist : %f nm\n", ir->rlist);
935 if (ir->rlistlong != max_cutoff(ir->rvdw, ir->rcoulomb))
937 fprintf(fp, " rlistlong : %f nm\n", ir->rlistlong);
940 /* Print a descriptive line about the tpr settings tested */
941 fprintf(fp, "\nWill try these real/reciprocal workload settings:\n");
942 fprintf(fp, " No. scaling rcoulomb");
943 fprintf(fp, " nkx nky nkz");
944 fprintf(fp, " spacing");
945 if (evdwCUT == ir->vdwtype)
947 fprintf(fp, " rvdw");
949 if (EPME_SWITCHED(ir->coulombtype))
951 fprintf(fp, " rlist");
953 if (ir->rlistlong != max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb)) )
955 fprintf(fp, " rlistlong");
957 fprintf(fp, " tpr file\n");
959 /* Loop to create the requested number of tpr input files */
960 for (j = 0; j < *ntprs; j++)
962 /* The first .tpr is the provided one, just need to modify nsteps,
963 * so skip the following block */
966 /* Determine which Coulomb radii rc to use in the benchmarks */
967 add = (rmax-rmin)/(*ntprs-1);
968 if (is_equal(rmin, info->rcoulomb[0]))
970 ir->rcoulomb = rmin + j*add;
972 else if (is_equal(rmax, info->rcoulomb[0]))
974 ir->rcoulomb = rmin + (j-1)*add;
978 /* rmin != rcoul != rmax, ergo test between rmin and rmax */
979 add = (rmax-rmin)/(*ntprs-2);
980 ir->rcoulomb = rmin + (j-1)*add;
983 /* Determine the scaling factor fac */
984 fac = ir->rcoulomb/info->rcoulomb[0];
986 /* Scale the Fourier grid spacing */
987 ir->nkx = ir->nky = ir->nkz = 0;
988 calc_grid(NULL, state.box, fourierspacing*fac, &ir->nkx, &ir->nky, &ir->nkz);
990 /* Adjust other radii since various conditions neet to be fulfilled */
991 if (eelPME == ir->coulombtype)
993 /* plain PME, rcoulomb must be equal to rlist */
994 ir->rlist = ir->rcoulomb;
998 /* rlist must be >= rcoulomb, we keep the size of the buffer region */
999 ir->rlist = ir->rcoulomb + nlist_buffer;
1002 if (bScaleRvdw && evdwCUT == ir->vdwtype)
1004 /* For vdw cutoff, rvdw >= rlist */
1005 ir->rvdw = max(info->rvdw[0], ir->rlist);
1008 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
1010 } /* end of "if (j != 0)" */
1012 /* for j==0: Save the original settings
1013 * for j >0: Save modified radii and Fourier grids */
1014 info->rcoulomb[j] = ir->rcoulomb;
1015 info->rvdw[j] = ir->rvdw;
1016 info->nkx[j] = ir->nkx;
1017 info->nky[j] = ir->nky;
1018 info->nkz[j] = ir->nkz;
1019 info->rlist[j] = ir->rlist;
1020 info->rlistlong[j] = ir->rlistlong;
1021 info->fsx[j] = fac*fourierspacing;
1022 info->fsy[j] = fac*fourierspacing;
1023 info->fsz[j] = fac*fourierspacing;
1025 /* Write the benchmark tpr file */
1026 strncpy(fn_bench_tprs[j], fn_sim_tpr, strlen(fn_sim_tpr)-strlen(".tpr"));
1027 sprintf(buf, "_bench%.2d.tpr", j);
1028 strcat(fn_bench_tprs[j], buf);
1029 fprintf(stdout, "Writing benchmark tpr %s with nsteps=", fn_bench_tprs[j]);
1030 fprintf(stdout, gmx_large_int_pfmt, ir->nsteps);
1033 fprintf(stdout, ", scaling factor %f\n", fac);
1037 fprintf(stdout, ", unmodified settings\n");
1040 write_tpx_state(fn_bench_tprs[j], ir, &state, &mtop);
1042 /* Write information about modified tpr settings to log file */
1043 fprintf(fp, "%4d%10f%10f", j, fac, ir->rcoulomb);
1044 fprintf(fp, "%5d%5d%5d", ir->nkx, ir->nky, ir->nkz);
1045 fprintf(fp, " %9f ", info->fsx[j]);
1046 if (evdwCUT == ir->vdwtype)
1048 fprintf(fp, "%10f", ir->rvdw);
1050 if (EPME_SWITCHED(ir->coulombtype))
1052 fprintf(fp, "%10f", ir->rlist);
1054 if (info->rlistlong[0] != max_cutoff(info->rlist[0], max_cutoff(info->rvdw[0], info->rcoulomb[0])) )
1056 fprintf(fp, "%10f", ir->rlistlong);
1058 fprintf(fp, " %-14s\n", fn_bench_tprs[j]);
1060 /* Make it clear to the user that some additional settings were modified */
1061 if (!is_equal(ir->rvdw, info->rvdw[0])
1062 || !is_equal(ir->rlistlong, info->rlistlong[0]) )
1069 fprintf(fp, "\nNote that in addition to the Coulomb radius and the Fourier grid\n"
1070 "other input settings were also changed (see table above).\n"
1071 "Please check if the modified settings are appropriate.\n");
1079 /* Rename the files we want to keep to some meaningful filename and
1080 * delete the rest */
1081 static void cleanup(const t_filenm *fnm, int nfile, int k, int nnodes,
1082 int nPMEnodes, int nr, gmx_bool bKeepStderr)
1084 char numstring[STRLEN];
1085 char newfilename[STRLEN];
1086 const char *fn = NULL;
1091 fprintf(stdout, "Cleaning up, deleting benchmark temp files ...\n");
1093 for (i = 0; i < nfile; i++)
1095 opt = (char *)fnm[i].opt;
1096 if (strcmp(opt, "-p") == 0)
1098 /* do nothing; keep this file */
1101 else if (strcmp(opt, "-bg") == 0)
1103 /* Give the log file a nice name so one can later see which parameters were used */
1104 numstring[0] = '\0';
1107 sprintf(numstring, "_%d", nr);
1109 sprintf(newfilename, "%s_no%d_np%d_npme%d%s", opt2fn("-bg", nfile, fnm), k, nnodes, nPMEnodes, numstring);
1110 if (gmx_fexist(opt2fn("-bg", nfile, fnm)))
1112 fprintf(stdout, "renaming log file to %s\n", newfilename);
1113 make_backup(newfilename);
1114 rename(opt2fn("-bg", nfile, fnm), newfilename);
1117 else if (strcmp(opt, "-err") == 0)
1119 /* This file contains the output of stderr. We want to keep it in
1120 * cases where there have been problems. */
1121 fn = opt2fn(opt, nfile, fnm);
1122 numstring[0] = '\0';
1125 sprintf(numstring, "_%d", nr);
1127 sprintf(newfilename, "%s_no%d_np%d_npme%d%s", fn, k, nnodes, nPMEnodes, numstring);
1132 fprintf(stdout, "Saving stderr output in %s\n", newfilename);
1133 make_backup(newfilename);
1134 rename(fn, newfilename);
1138 fprintf(stdout, "Deleting %s\n", fn);
1143 /* Delete the files which are created for each benchmark run: (options -b*) */
1144 else if ( (0 == strncmp(opt, "-b", 2)) && (opt2bSet(opt, nfile, fnm) || !is_optional(&fnm[i])) )
1146 fn = opt2fn(opt, nfile, fnm);
1149 fprintf(stdout, "Deleting %s\n", fn);
1157 /* Returns the largest common factor of n1 and n2 */
1158 static int largest_common_factor(int n1, int n2)
1163 for (factor = nmax; factor > 0; factor--)
1165 if (0 == (n1 % factor) && 0 == (n2 % factor) )
1170 return 0; /* one for the compiler */
1174 eNpmeAuto, eNpmeAll, eNpmeReduced, eNpmeSubset, eNpmeNr
1177 /* Create a list of numbers of PME nodes to test */
1178 static void make_npme_list(
1179 const char *npmevalues_opt, /* Make a complete list with all
1180 * possibilities or a short list that keeps only
1181 * reasonable numbers of PME nodes */
1182 int *nentries, /* Number of entries we put in the nPMEnodes list */
1183 int *nPMEnodes[], /* Each entry contains the value for -npme */
1184 int nnodes, /* Total number of nodes to do the tests on */
1185 int minPMEnodes, /* Minimum number of PME nodes */
1186 int maxPMEnodes) /* Maximum number of PME nodes */
1189 int min_factor = 1; /* We request that npp and npme have this minimal
1190 * largest common factor (depends on npp) */
1191 int nlistmax; /* Max. list size */
1192 int nlist; /* Actual number of entries in list */
1196 /* Do we need to check all possible values for -npme or is a reduced list enough? */
1197 if (0 == strcmp(npmevalues_opt, "all") )
1201 else if (0 == strcmp(npmevalues_opt, "subset") )
1203 eNPME = eNpmeSubset;
1205 else /* "auto" or "range" */
1211 else if (nnodes < 128)
1213 eNPME = eNpmeReduced;
1217 eNPME = eNpmeSubset;
1221 /* Calculate how many entries we could possibly have (in case of -npme all) */
1224 nlistmax = maxPMEnodes - minPMEnodes + 3;
1225 if (0 == minPMEnodes)
1235 /* Now make the actual list which is at most of size nlist */
1236 snew(*nPMEnodes, nlistmax);
1237 nlist = 0; /* start counting again, now the real entries in the list */
1238 for (i = 0; i < nlistmax - 2; i++)
1240 npme = maxPMEnodes - i;
1251 /* For 2d PME we want a common largest factor of at least the cube
1252 * root of the number of PP nodes */
1253 min_factor = (int) pow(npp, 1.0/3.0);
1256 gmx_fatal(FARGS, "Unknown option for eNPME in make_npme_list");
1259 if (largest_common_factor(npp, npme) >= min_factor)
1261 (*nPMEnodes)[nlist] = npme;
1265 /* We always test 0 PME nodes and the automatic number */
1266 *nentries = nlist + 2;
1267 (*nPMEnodes)[nlist ] = 0;
1268 (*nPMEnodes)[nlist+1] = -1;
1270 fprintf(stderr, "Will try the following %d different values for -npme:\n", *nentries);
1271 for (i = 0; i < *nentries-1; i++)
1273 fprintf(stderr, "%d, ", (*nPMEnodes)[i]);
1275 fprintf(stderr, "and %d (auto).\n", (*nPMEnodes)[*nentries-1]);
1279 /* Allocate memory to store the performance data */
1280 static void init_perfdata(t_perf *perfdata[], int ntprs, int datasets, int repeats)
1285 for (k = 0; k < ntprs; k++)
1287 snew(perfdata[k], datasets);
1288 for (i = 0; i < datasets; i++)
1290 for (j = 0; j < repeats; j++)
1292 snew(perfdata[k][i].Gcycles, repeats);
1293 snew(perfdata[k][i].ns_per_day, repeats);
1294 snew(perfdata[k][i].PME_f_load, repeats);
1301 /* Check for errors on mdrun -h */
1302 static void make_sure_it_runs(char *mdrun_cmd_line, int length, FILE *fp)
1304 char *command, *msg;
1308 snew(command, length + 15);
1309 snew(msg, length + 500);
1311 fprintf(stdout, "Making sure the benchmarks can be executed ...\n");
1312 /* FIXME: mdrun -h no longer actually does anything useful.
1313 * It unconditionally prints the help, ignoring all other options. */
1314 sprintf(command, "%s-h -quiet", mdrun_cmd_line);
1315 ret = gmx_system_call(command);
1319 /* To prevent confusion, do not again issue a gmx_fatal here since we already
1320 * get the error message from mdrun itself */
1321 sprintf(msg, "Cannot run the benchmark simulations! Please check the error message of\n"
1322 "mdrun for the source of the problem. Did you provide a command line\n"
1323 "argument that neither g_tune_pme nor mdrun understands? Offending command:\n"
1324 "\n%s\n\n", command);
1326 fprintf(stderr, "%s", msg);
1328 fprintf(fp, "%s", msg);
1338 static void do_the_tests(
1339 FILE *fp, /* General g_tune_pme output file */
1340 char **tpr_names, /* Filenames of the input files to test */
1341 int maxPMEnodes, /* Max fraction of nodes to use for PME */
1342 int minPMEnodes, /* Min fraction of nodes to use for PME */
1343 int npme_fixed, /* If >= -1, test fixed number of PME
1345 const char *npmevalues_opt, /* Which -npme values should be tested */
1346 t_perf **perfdata, /* Here the performace data is stored */
1347 int *pmeentries, /* Entries in the nPMEnodes list */
1348 int repeats, /* Repeat each test this often */
1349 int nnodes, /* Total number of nodes = nPP + nPME */
1350 int nr_tprs, /* Total number of tpr files to test */
1351 gmx_bool bThreads, /* Threads or MPI? */
1352 char *cmd_mpirun, /* mpirun command string */
1353 char *cmd_np, /* "-np", "-n", whatever mpirun needs */
1354 char *cmd_mdrun, /* mdrun command string */
1355 char *cmd_args_bench, /* arguments for mdrun in a string */
1356 const t_filenm *fnm, /* List of filenames from command line */
1357 int nfile, /* Number of files specified on the cmdl. */
1358 int presteps, /* DLB equilibration steps, is checked */
1359 gmx_large_int_t cpt_steps) /* Time step counter in the checkpoint */
1361 int i, nr, k, ret, count = 0, totaltests;
1362 int *nPMEnodes = NULL;
1365 char *command, *cmd_stub;
1367 gmx_bool bResetProblem = FALSE;
1368 gmx_bool bFirst = TRUE;
1371 /* This string array corresponds to the eParselog enum type at the start
1373 const char* ParseLog[] = {
1375 "Logfile not found!",
1376 "No timings, logfile truncated?",
1377 "Run was terminated.",
1378 "Counters were not reset properly.",
1379 "No DD grid found for these settings.",
1380 "TPX version conflict!",
1381 "mdrun was not started in parallel!",
1384 char str_PME_f_load[13];
1387 /* Allocate space for the mdrun command line. 100 extra characters should
1388 be more than enough for the -npme etcetera arguments */
1389 cmdline_length = strlen(cmd_mpirun)
1392 + strlen(cmd_args_bench)
1393 + strlen(tpr_names[0]) + 100;
1394 snew(command, cmdline_length);
1395 snew(cmd_stub, cmdline_length);
1397 /* Construct the part of the command line that stays the same for all tests: */
1400 sprintf(cmd_stub, "%s%s", cmd_mdrun, cmd_np);
1404 sprintf(cmd_stub, "%s%s%s ", cmd_mpirun, cmd_np, cmd_mdrun);
1407 /* Create a list of numbers of PME nodes to test */
1408 if (npme_fixed < -1)
1410 make_npme_list(npmevalues_opt, pmeentries, &nPMEnodes,
1411 nnodes, minPMEnodes, maxPMEnodes);
1417 nPMEnodes[0] = npme_fixed;
1418 fprintf(stderr, "Will use a fixed number of %d PME-only nodes.\n", nPMEnodes[0]);
1423 fprintf(fp, "\nNo benchmarks done since number of repeats (-r) is 0.\n");
1425 finalize(opt2fn("-p", nfile, fnm));
1429 /* Allocate one dataset for each tpr input file: */
1430 init_perfdata(perfdata, nr_tprs, *pmeentries, repeats);
1432 /*****************************************/
1433 /* Main loop over all tpr files to test: */
1434 /*****************************************/
1435 totaltests = nr_tprs*(*pmeentries)*repeats;
1436 for (k = 0; k < nr_tprs; k++)
1438 fprintf(fp, "\nIndividual timings for input file %d (%s):\n", k, tpr_names[k]);
1439 fprintf(fp, "PME nodes Gcycles ns/day PME/f Remark\n");
1440 /* Loop over various numbers of PME nodes: */
1441 for (i = 0; i < *pmeentries; i++)
1443 pd = &perfdata[k][i];
1445 /* Loop over the repeats for each scenario: */
1446 for (nr = 0; nr < repeats; nr++)
1448 pd->nPMEnodes = nPMEnodes[i];
1450 /* Add -npme and -s to the command line and save it. Note that
1451 * the -passall (if set) options requires cmd_args_bench to be
1452 * at the end of the command line string */
1453 snew(pd->mdrun_cmd_line, cmdline_length);
1454 sprintf(pd->mdrun_cmd_line, "%s-npme %d -s %s %s",
1455 cmd_stub, pd->nPMEnodes, tpr_names[k], cmd_args_bench);
1457 /* To prevent that all benchmarks fail due to a show-stopper argument
1458 * on the mdrun command line, we make a quick check with mdrun -h first */
1461 make_sure_it_runs(pd->mdrun_cmd_line, cmdline_length, fp);
1465 /* Do a benchmark simulation: */
1468 sprintf(buf, ", pass %d/%d", nr+1, repeats);
1474 fprintf(stdout, "\n=== Progress %2.0f%%, tpr %d/%d, run %d/%d%s:\n",
1475 (100.0*count)/totaltests,
1476 k+1, nr_tprs, i+1, *pmeentries, buf);
1477 make_backup(opt2fn("-err", nfile, fnm));
1478 sprintf(command, "%s 1> /dev/null 2>%s", pd->mdrun_cmd_line, opt2fn("-err", nfile, fnm));
1479 fprintf(stdout, "%s\n", pd->mdrun_cmd_line);
1480 gmx_system_call(command);
1482 /* Collect the performance data from the log file; also check stderr
1483 * for fatal errors */
1484 ret = parse_logfile(opt2fn("-bg", nfile, fnm), opt2fn("-err", nfile, fnm),
1485 pd, nr, presteps, cpt_steps, nnodes);
1486 if ((presteps > 0) && (ret == eParselogResetProblem))
1488 bResetProblem = TRUE;
1491 if (-1 == pd->nPMEnodes)
1493 sprintf(buf, "(%3d)", pd->guessPME);
1501 if (pd->PME_f_load[nr] > 0.0)
1503 sprintf(str_PME_f_load, "%12.3f", pd->PME_f_load[nr]);
1507 sprintf(str_PME_f_load, "%s", " - ");
1510 /* Write the data we got to disk */
1511 fprintf(fp, "%4d%s %12.3f %12.3f %s %s", pd->nPMEnodes,
1512 buf, pd->Gcycles[nr], pd->ns_per_day[nr], str_PME_f_load, ParseLog[ret]);
1513 if (!(ret == eParselogOK || ret == eParselogNoDDGrid || ret == eParselogNotFound) )
1515 fprintf(fp, " Check %s file for problems.", ret == eParselogFatal ? "err" : "log");
1521 /* Do some cleaning up and delete the files we do not need any more */
1522 cleanup(fnm, nfile, k, nnodes, pd->nPMEnodes, nr, ret == eParselogFatal);
1524 /* If the first run with this number of processors already failed, do not try again: */
1525 if (pd->Gcycles[0] <= 0.0 && repeats > 1)
1527 fprintf(stdout, "Skipping remaining passes of unsuccessful setting, see log file for details.\n");
1528 count += repeats-(nr+1);
1531 } /* end of repeats loop */
1532 } /* end of -npme loop */
1533 } /* end of tpr file loop */
1538 fprintf(fp, "WARNING: The cycle and time step counters could not be reset properly. ");
1546 static void check_input(
1553 real maxPMEfraction,
1554 real minPMEfraction,
1556 gmx_large_int_t bench_nsteps,
1557 const t_filenm *fnm,
1567 /* Make sure the input file exists */
1568 if (!gmx_fexist(opt2fn("-s", nfile, fnm)))
1570 gmx_fatal(FARGS, "File %s not found.", opt2fn("-s", nfile, fnm));
1573 /* Make sure that the checkpoint file is not overwritten during benchmarking */
1574 if ( (0 == strcmp(opt2fn("-cpi", nfile, fnm), opt2fn("-bcpo", nfile, fnm)) ) && (sim_part > 1) )
1576 gmx_fatal(FARGS, "Checkpoint input (-cpi) and benchmark checkpoint output (-bcpo) files must not be identical.\n"
1577 "The checkpoint input file must not be overwritten during the benchmarks.\n");
1580 /* Make sure that repeats is >= 0 (if == 0, only write tpr files) */
1583 gmx_fatal(FARGS, "Number of repeats < 0!");
1586 /* Check number of nodes */
1589 gmx_fatal(FARGS, "Number of nodes/threads must be a positive integer.");
1592 /* Automatically choose -ntpr if not set */
1602 /* Set a reasonable scaling factor for rcoulomb */
1605 *rmax = rcoulomb * 1.2;
1608 fprintf(stderr, "Will test %d tpr file%s.\n", *ntprs, *ntprs == 1 ? "" : "s");
1614 fprintf(stderr, "Note: Choose ntpr>1 to shift PME load between real and reciprocal space.\n");
1618 /* Make shure that rmin <= rcoulomb <= rmax */
1627 if (!(*rmin <= *rmax) )
1629 gmx_fatal(FARGS, "Please choose the Coulomb radii such that rmin <= rmax.\n"
1630 "rmin = %g, rmax = %g, actual rcoul from .tpr file = %g\n", *rmin, *rmax, rcoulomb);
1632 /* Add test scenarios if rmin or rmax were set */
1635 if (!is_equal(*rmin, rcoulomb) && (*ntprs == 1) )
1638 fprintf(stderr, "NOTE: Setting -rmin to %g changed -ntpr to %d\n",
1641 if (!is_equal(*rmax, rcoulomb) && (*ntprs == 1) )
1644 fprintf(stderr, "NOTE: Setting -rmax to %g changed -ntpr to %d\n",
1649 /* If one of rmin, rmax is set, we need 2 tpr files at minimum */
1650 if (!is_equal(*rmax, rcoulomb) || !is_equal(*rmin, rcoulomb) )
1652 *ntprs = max(*ntprs, 2);
1655 /* If both rmin, rmax are set, we need 3 tpr files at minimum */
1656 if (!is_equal(*rmax, rcoulomb) && !is_equal(*rmin, rcoulomb) )
1658 *ntprs = max(*ntprs, 3);
1663 fprintf(stderr, "NOTE: Your rmin, rmax setting changed -ntpr to %d\n", *ntprs);
1668 if (is_equal(*rmin, rcoulomb) && is_equal(rcoulomb, *rmax)) /* We have just a single rc */
1670 fprintf(stderr, "WARNING: Resetting -ntpr to 1 since no Coulomb radius scaling is requested.\n"
1671 "Please set rmin < rmax to test Coulomb radii in the [rmin, rmax] interval\n"
1672 "with correspondingly adjusted PME grid settings\n");
1677 /* Check whether max and min fraction are within required values */
1678 if (maxPMEfraction > 0.5 || maxPMEfraction < 0)
1680 gmx_fatal(FARGS, "-max must be between 0 and 0.5");
1682 if (minPMEfraction > 0.5 || minPMEfraction < 0)
1684 gmx_fatal(FARGS, "-min must be between 0 and 0.5");
1686 if (maxPMEfraction < minPMEfraction)
1688 gmx_fatal(FARGS, "-max must be larger or equal to -min");
1691 /* Check whether the number of steps - if it was set - has a reasonable value */
1692 if (bench_nsteps < 0)
1694 gmx_fatal(FARGS, "Number of steps must be positive.");
1697 if (bench_nsteps > 10000 || bench_nsteps < 100)
1699 fprintf(stderr, "WARNING: steps=");
1700 fprintf(stderr, gmx_large_int_pfmt, bench_nsteps);
1701 fprintf(stderr, ". Are you sure you want to perform so %s steps for each benchmark?\n", (bench_nsteps < 100) ? "few" : "many");
1706 gmx_fatal(FARGS, "Cannot have a negative number of presteps.\n");
1709 /* Check for rcoulomb scaling if more than one .tpr file is tested */
1712 if (*rmin/rcoulomb < 0.75 || *rmax/rcoulomb > 1.25)
1714 fprintf(stderr, "WARNING: Applying extreme scaling factor. I hope you know what you are doing.\n");
1718 /* If a fixed number of PME nodes is set we do rcoulomb and PME gird tuning
1719 * only. We need to check whether the requested number of PME-only nodes
1721 if (npme_fixed > -1)
1723 /* No more than 50% of all nodes can be assigned as PME-only nodes. */
1724 if (2*npme_fixed > nnodes)
1726 gmx_fatal(FARGS, "Cannot have more than %d PME-only nodes for a total of %d nodes (you chose %d).\n",
1727 nnodes/2, nnodes, npme_fixed);
1729 if ((npme_fixed > 0) && (5*npme_fixed < nnodes))
1731 fprintf(stderr, "WARNING: Only %g percent of the nodes are assigned as PME-only nodes.\n",
1732 100.0*((real)npme_fixed / (real)nnodes));
1734 if (opt2parg_bSet("-min", npargs, pa) || opt2parg_bSet("-max", npargs, pa))
1736 fprintf(stderr, "NOTE: The -min, -max, and -npme options have no effect when a\n"
1737 " fixed number of PME-only nodes is requested with -fix.\n");
1743 /* Returns TRUE when "opt" is needed at launch time */
1744 static gmx_bool is_launch_file(char *opt, gmx_bool bSet)
1746 /* Apart from the input .tpr and the output log files we need all options that
1747 * were set on the command line and that do not start with -b */
1748 if (0 == strncmp(opt, "-b", 2) || 0 == strncmp(opt, "-s", 2)
1749 || 0 == strncmp(opt, "-err", 4) || 0 == strncmp(opt, "-p", 2) )
1758 /* Returns TRUE when "opt" defines a file which is needed for the benchmarks runs */
1759 static gmx_bool is_bench_file(char *opt, gmx_bool bSet, gmx_bool bOptional, gmx_bool bIsOutput)
1761 /* Apart from the input .tpr, all files starting with "-b" are for
1762 * _b_enchmark files exclusively */
1763 if (0 == strncmp(opt, "-s", 2))
1768 if (0 == strncmp(opt, "-b", 2) || 0 == strncmp(opt, "-s", 2))
1770 if (!bOptional || bSet)
1787 if (bSet) /* These are additional input files like -cpi -ei */
1800 /* Adds 'buf' to 'str' */
1801 static void add_to_string(char **str, char *buf)
1806 len = strlen(*str) + strlen(buf) + 1;
1812 /* Create the command line for the benchmark as well as for the real run */
1813 static void create_command_line_snippets(
1814 gmx_bool bAppendFiles,
1815 gmx_bool bKeepAndNumCPT,
1816 gmx_bool bResetHWay,
1820 char *cmd_args_bench[], /* command line arguments for benchmark runs */
1821 char *cmd_args_launch[], /* command line arguments for simulation run */
1822 char extra_args[]) /* Add this to the end of the command line */
1827 char strbuf[STRLEN];
1830 /* strlen needs at least '\0' as a string: */
1831 snew(*cmd_args_bench, 1);
1832 snew(*cmd_args_launch, 1);
1833 *cmd_args_launch[0] = '\0';
1834 *cmd_args_bench[0] = '\0';
1837 /*******************************************/
1838 /* 1. Process other command line arguments */
1839 /*******************************************/
1842 /* Add equilibration steps to benchmark options */
1843 sprintf(strbuf, "-resetstep %d ", presteps);
1844 add_to_string(cmd_args_bench, strbuf);
1846 /* These switches take effect only at launch time */
1847 if (FALSE == bAppendFiles)
1849 add_to_string(cmd_args_launch, "-noappend ");
1853 add_to_string(cmd_args_launch, "-cpnum ");
1857 add_to_string(cmd_args_launch, "-resethway ");
1860 /********************/
1861 /* 2. Process files */
1862 /********************/
1863 for (i = 0; i < nfile; i++)
1865 opt = (char *)fnm[i].opt;
1866 name = opt2fn(opt, nfile, fnm);
1868 /* Strbuf contains the options, now let's sort out where we need that */
1869 sprintf(strbuf, "%s %s ", opt, name);
1871 if (is_bench_file(opt, opt2bSet(opt, nfile, fnm), is_optional(&fnm[i]), is_output(&fnm[i])) )
1873 /* All options starting with -b* need the 'b' removed,
1874 * therefore overwrite strbuf */
1875 if (0 == strncmp(opt, "-b", 2))
1877 sprintf(strbuf, "-%s %s ", &opt[2], name);
1880 add_to_string(cmd_args_bench, strbuf);
1883 if (is_launch_file(opt, opt2bSet(opt, nfile, fnm)) )
1885 add_to_string(cmd_args_launch, strbuf);
1889 add_to_string(cmd_args_bench, extra_args);
1890 add_to_string(cmd_args_launch, extra_args);
1894 /* Set option opt */
1895 static void setopt(const char *opt, int nfile, t_filenm fnm[])
1899 for (i = 0; (i < nfile); i++)
1901 if (strcmp(opt, fnm[i].opt) == 0)
1903 fnm[i].flag |= ffSET;
1909 /* This routine inspects the tpr file and ...
1910 * 1. checks for output files that get triggered by a tpr option. These output
1911 * files are marked as 'set' to allow for a proper cleanup after each
1913 * 2. returns the PME:PP load ratio
1914 * 3. returns rcoulomb from the tpr */
1915 static float inspect_tpr(int nfile, t_filenm fnm[], real *rcoulomb)
1917 gmx_bool bPull; /* Is pulling requested in .tpr file? */
1918 gmx_bool bTpi; /* Is test particle insertion requested? */
1919 gmx_bool bFree; /* Is a free energy simulation requested? */
1920 gmx_bool bNM; /* Is a normal mode analysis requested? */
1926 /* Check tpr file for options that trigger extra output files */
1927 read_tpx_state(opt2fn("-s", nfile, fnm), &ir, &state, NULL, &mtop);
1928 bPull = (epullNO != ir.ePull);
1929 bFree = (efepNO != ir.efep );
1930 bNM = (eiNM == ir.eI );
1931 bTpi = EI_TPI(ir.eI);
1933 /* Set these output files on the tuning command-line */
1936 setopt("-pf", nfile, fnm);
1937 setopt("-px", nfile, fnm);
1941 setopt("-dhdl", nfile, fnm);
1945 setopt("-tpi", nfile, fnm);
1946 setopt("-tpid", nfile, fnm);
1950 setopt("-mtx", nfile, fnm);
1953 *rcoulomb = ir.rcoulomb;
1955 /* Return the estimate for the number of PME nodes */
1956 return pme_load_estimate(&mtop, &ir, state.box);
1960 static void couple_files_options(int nfile, t_filenm fnm[])
1963 gmx_bool bSet, bBench;
1968 for (i = 0; i < nfile; i++)
1970 opt = (char *)fnm[i].opt;
1971 bSet = ((fnm[i].flag & ffSET) != 0);
1972 bBench = (0 == strncmp(opt, "-b", 2));
1974 /* Check optional files */
1975 /* If e.g. -eo is set, then -beo also needs to be set */
1976 if (is_optional(&fnm[i]) && bSet && !bBench)
1978 sprintf(buf, "-b%s", &opt[1]);
1979 setopt(buf, nfile, fnm);
1981 /* If -beo is set, then -eo also needs to be! */
1982 if (is_optional(&fnm[i]) && bSet && bBench)
1984 sprintf(buf, "-%s", &opt[2]);
1985 setopt(buf, nfile, fnm);
1991 static double gettime()
1993 #ifdef HAVE_GETTIMEOFDAY
1997 gettimeofday(&t, NULL);
1999 seconds = (double) t.tv_sec + 1e-6*(double)t.tv_usec;
2005 seconds = time(NULL);
2012 #define BENCHSTEPS (1000)
2014 int gmx_tune_pme(int argc, char *argv[])
2016 const char *desc[] = {
2017 "For a given number [TT]-np[tt] or [TT]-ntmpi[tt] of processors/threads, this program systematically",
2018 "times [TT]mdrun[tt] with various numbers of PME-only nodes and determines",
2019 "which setting is fastest. It will also test whether performance can",
2020 "be enhanced by shifting load from the reciprocal to the real space",
2021 "part of the Ewald sum. ",
2022 "Simply pass your [TT].tpr[tt] file to [TT]g_tune_pme[tt] together with other options",
2023 "for [TT]mdrun[tt] as needed.[PAR]",
2024 "Which executables are used can be set in the environment variables",
2025 "MPIRUN and MDRUN. If these are not present, 'mpirun' and 'mdrun'",
2026 "will be used as defaults. Note that for certain MPI frameworks you",
2027 "need to provide a machine- or hostfile. This can also be passed",
2028 "via the MPIRUN variable, e.g.[PAR]",
2029 "[TT]export MPIRUN=\"/usr/local/mpirun -machinefile hosts\"[tt][PAR]",
2030 "Please call [TT]g_tune_pme[tt] with the normal options you would pass to",
2031 "[TT]mdrun[tt] and add [TT]-np[tt] for the number of processors to perform the",
2032 "tests on, or [TT]-ntmpi[tt] for the number of threads. You can also add [TT]-r[tt]",
2033 "to repeat each test several times to get better statistics. [PAR]",
2034 "[TT]g_tune_pme[tt] can test various real space / reciprocal space workloads",
2035 "for you. With [TT]-ntpr[tt] you control how many extra [TT].tpr[tt] files will be",
2036 "written with enlarged cutoffs and smaller Fourier grids respectively.",
2037 "Typically, the first test (number 0) will be with the settings from the input",
2038 "[TT].tpr[tt] file; the last test (number [TT]ntpr[tt]) will have the Coulomb cutoff",
2039 "specified by [TT]-rmax[tt] with a somwhat smaller PME grid at the same time. ",
2040 "In this last test, the Fourier spacing is multiplied with [TT]rmax[tt]/rcoulomb. ",
2041 "The remaining [TT].tpr[tt] files will have equally-spaced Coulomb radii (and Fourier "
2042 "spacings) between these extremes. [BB]Note[bb] that you can set [TT]-ntpr[tt] to 1",
2043 "if you just seek the optimal number of PME-only nodes; in that case",
2044 "your input [TT].tpr[tt] file will remain unchanged.[PAR]",
2045 "For the benchmark runs, the default of 1000 time steps should suffice for most",
2046 "MD systems. The dynamic load balancing needs about 100 time steps",
2047 "to adapt to local load imbalances, therefore the time step counters",
2048 "are by default reset after 100 steps. For large systems (>1M atoms), as well as ",
2049 "for a higher accuarcy of the measurements, you should set [TT]-resetstep[tt] to a higher value.",
2050 "From the 'DD' load imbalance entries in the md.log output file you",
2051 "can tell after how many steps the load is sufficiently balanced. Example call:[PAR]"
2052 "[TT]g_tune_pme -np 64 -s protein.tpr -launch[tt][PAR]",
2053 "After calling [TT]mdrun[tt] several times, detailed performance information",
2054 "is available in the output file [TT]perf.out.[tt] ",
2055 "[BB]Note[bb] that during the benchmarks, a couple of temporary files are written",
2056 "(options [TT]-b[tt]*), these will be automatically deleted after each test.[PAR]",
2057 "If you want the simulation to be started automatically with the",
2058 "optimized parameters, use the command line option [TT]-launch[tt].[PAR]",
2063 int pmeentries = 0; /* How many values for -npme do we actually test for each tpr file */
2064 real maxPMEfraction = 0.50;
2065 real minPMEfraction = 0.25;
2066 int maxPMEnodes, minPMEnodes;
2067 float guessPMEratio; /* guessed PME:PP ratio based on the tpr file */
2068 float guessPMEnodes;
2069 int npme_fixed = -2; /* If >= -1, use only this number
2070 * of PME-only nodes */
2072 real rmin = 0.0, rmax = 0.0; /* min and max value for rcoulomb if scaling is requested */
2073 real rcoulomb = -1.0; /* Coulomb radius as set in .tpr file */
2074 gmx_bool bScaleRvdw = TRUE;
2075 gmx_large_int_t bench_nsteps = BENCHSTEPS;
2076 gmx_large_int_t new_sim_nsteps = -1; /* -1 indicates: not set by the user */
2077 gmx_large_int_t cpt_steps = 0; /* Step counter in .cpt input file */
2078 int presteps = 100; /* Do a full cycle reset after presteps steps */
2079 gmx_bool bOverwrite = FALSE, bKeepTPR;
2080 gmx_bool bLaunch = FALSE;
2081 char *ExtraArgs = NULL;
2082 char **tpr_names = NULL;
2083 const char *simulation_tpr = NULL;
2084 int best_npme, best_tpr;
2085 int sim_part = 1; /* For benchmarks with checkpoint files */
2088 /* Default program names if nothing else is found */
2089 char *cmd_mpirun = NULL, *cmd_mdrun = NULL;
2090 char *cmd_args_bench, *cmd_args_launch;
2091 char *cmd_np = NULL;
2093 t_perf **perfdata = NULL;
2099 /* Print out how long the tuning took */
2102 static t_filenm fnm[] = {
2104 { efOUT, "-p", "perf", ffWRITE },
2105 { efLOG, "-err", "bencherr", ffWRITE },
2106 { efTPX, "-so", "tuned", ffWRITE },
2108 { efTPX, NULL, NULL, ffREAD },
2109 { efTRN, "-o", NULL, ffWRITE },
2110 { efXTC, "-x", NULL, ffOPTWR },
2111 { efCPT, "-cpi", NULL, ffOPTRD },
2112 { efCPT, "-cpo", NULL, ffOPTWR },
2113 { efSTO, "-c", "confout", ffWRITE },
2114 { efEDR, "-e", "ener", ffWRITE },
2115 { efLOG, "-g", "md", ffWRITE },
2116 { efXVG, "-dhdl", "dhdl", ffOPTWR },
2117 { efXVG, "-field", "field", ffOPTWR },
2118 { efXVG, "-table", "table", ffOPTRD },
2119 { efXVG, "-tabletf", "tabletf", ffOPTRD },
2120 { efXVG, "-tablep", "tablep", ffOPTRD },
2121 { efXVG, "-tableb", "table", ffOPTRD },
2122 { efTRX, "-rerun", "rerun", ffOPTRD },
2123 { efXVG, "-tpi", "tpi", ffOPTWR },
2124 { efXVG, "-tpid", "tpidist", ffOPTWR },
2125 { efEDI, "-ei", "sam", ffOPTRD },
2126 { efXVG, "-eo", "edsam", 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 { efXVG, "-bdevout", "benchdev", ffOPTWR },
2150 { efXVG, "-brunav", "benchrnav", ffOPTWR },
2151 { efXVG, "-bpx", "benchpx", ffOPTWR },
2152 { efXVG, "-bpf", "benchpf", ffOPTWR },
2153 { efXVG, "-bro", "benchrot", ffOPTWR },
2154 { efLOG, "-bra", "benchrota", ffOPTWR },
2155 { efLOG, "-brs", "benchrots", ffOPTWR },
2156 { efLOG, "-brt", "benchrott", ffOPTWR },
2157 { efMTX, "-bmtx", "benchn", ffOPTWR },
2158 { efNDX, "-bdn", "bench", ffOPTWR }
2161 gmx_bool bThreads = FALSE;
2165 const char *procstring[] =
2166 { NULL, "-np", "-n", "none", NULL };
2167 const char *npmevalues_opt[] =
2168 { NULL, "auto", "all", "subset", NULL };
2170 gmx_bool bAppendFiles = TRUE;
2171 gmx_bool bKeepAndNumCPT = FALSE;
2172 gmx_bool bResetCountersHalfWay = FALSE;
2173 gmx_bool bBenchmark = TRUE;
2175 output_env_t oenv = NULL;
2178 /***********************/
2179 /* g_tune_pme options: */
2180 /***********************/
2181 { "-np", FALSE, etINT, {&nnodes},
2182 "Number of nodes to run the tests on (must be > 2 for separate PME nodes)" },
2183 { "-npstring", FALSE, etENUM, {procstring},
2184 "Specify the number of processors to [TT]$MPIRUN[tt] using this string"},
2185 { "-ntmpi", FALSE, etINT, {&nthreads},
2186 "Number of MPI-threads to run the tests on (turns MPI & mpirun off)"},
2187 { "-r", FALSE, etINT, {&repeats},
2188 "Repeat each test this often" },
2189 { "-max", FALSE, etREAL, {&maxPMEfraction},
2190 "Max fraction of PME nodes to test with" },
2191 { "-min", FALSE, etREAL, {&minPMEfraction},
2192 "Min fraction of PME nodes to test with" },
2193 { "-npme", FALSE, etENUM, {npmevalues_opt},
2194 "Within -min and -max, benchmark all possible values for [TT]-npme[tt], or just a reasonable subset. "
2195 "Auto neglects -min and -max and chooses reasonable values around a guess for npme derived from the .tpr"},
2196 { "-fix", FALSE, etINT, {&npme_fixed},
2197 "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."},
2198 { "-rmax", FALSE, etREAL, {&rmax},
2199 "If >0, maximal rcoulomb for -ntpr>1 (rcoulomb upscaling results in fourier grid downscaling)" },
2200 { "-rmin", FALSE, etREAL, {&rmin},
2201 "If >0, minimal rcoulomb for -ntpr>1" },
2202 { "-scalevdw", FALSE, etBOOL, {&bScaleRvdw},
2203 "Scale rvdw along with rcoulomb"},
2204 { "-ntpr", FALSE, etINT, {&ntprs},
2205 "Number of [TT].tpr[tt] files to benchmark. Create this many files with different rcoulomb scaling factors depending on -rmin and -rmax. "
2206 "If < 1, automatically choose the number of [TT].tpr[tt] files to test" },
2207 { "-steps", FALSE, etGMX_LARGE_INT, {&bench_nsteps},
2208 "Take timings for this many steps in the benchmark runs" },
2209 { "-resetstep", FALSE, etINT, {&presteps},
2210 "Let dlb equilibrate this many steps before timings are taken (reset cycle counters after this many steps)" },
2211 { "-simsteps", FALSE, etGMX_LARGE_INT, {&new_sim_nsteps},
2212 "If non-negative, perform this many steps in the real run (overwrites nsteps from [TT].tpr[tt], add [TT].cpt[tt] steps)" },
2213 { "-launch", FALSE, etBOOL, {&bLaunch},
2214 "Launch the real simulation after optimization" },
2215 { "-bench", FALSE, etBOOL, {&bBenchmark},
2216 "Run the benchmarks or just create the input [TT].tpr[tt] files?" },
2217 /******************/
2218 /* mdrun options: */
2219 /******************/
2220 /* We let g_tune_pme parse and understand these options, because we need to
2221 * prevent that they appear on the mdrun command line for the benchmarks */
2222 { "-append", FALSE, etBOOL, {&bAppendFiles},
2223 "Append to previous output files when continuing from checkpoint instead of adding the simulation part number to all file names (for launch only)" },
2224 { "-cpnum", FALSE, etBOOL, {&bKeepAndNumCPT},
2225 "Keep and number checkpoint files (launch only)" },
2226 { "-resethway", FALSE, etBOOL, {&bResetCountersHalfWay},
2227 "HIDDENReset the cycle counters after half the number of steps or halfway [TT]-maxh[tt] (launch only)" }
2230 #define NFILE asize(fnm)
2232 seconds = gettime();
2234 if (!parse_common_args(&argc, argv, PCA_NOEXIT_ON_ARGS,
2235 NFILE, fnm, asize(pa), pa, asize(desc), desc,
2241 /* Store the remaining unparsed command line entries in a string which
2242 * is then attached to the mdrun command line */
2244 ExtraArgs[0] = '\0';
2245 for (i = 1; i < argc; i++) /* argc will now be 1 if everything was understood */
2247 add_to_string(&ExtraArgs, argv[i]);
2248 add_to_string(&ExtraArgs, " ");
2251 if (opt2parg_bSet("-ntmpi", asize(pa), pa))
2254 if (opt2parg_bSet("-npstring", asize(pa), pa))
2256 fprintf(stderr, "WARNING: -npstring has no effect when using threads.\n");
2261 gmx_fatal(FARGS, "Can't run multi-threaded MPI simulation yet!");
2263 /* and now we just set this; a bit of an ugly hack*/
2266 /* Check for PME:PP ratio and whether tpr triggers additional output files */
2267 guessPMEratio = inspect_tpr(NFILE, fnm, &rcoulomb);
2269 /* Automatically set -beo options if -eo is set etc. */
2270 couple_files_options(NFILE, fnm);
2272 /* Construct the command line arguments for benchmark runs
2273 * as well as for the simulation run */
2276 sprintf(bbuf, " -ntmpi %d ", nthreads);
2280 /* This string will be used for MPI runs and will appear after the
2281 * mpirun command. */
2282 if (strcmp(procstring[0], "none") != 0)
2284 sprintf(bbuf, " %s %d ", procstring[0], nnodes);
2294 create_command_line_snippets(bAppendFiles, bKeepAndNumCPT, bResetCountersHalfWay, presteps,
2295 NFILE, fnm, &cmd_args_bench, &cmd_args_launch, ExtraArgs);
2297 /* Read in checkpoint file if requested */
2299 if (opt2bSet("-cpi", NFILE, fnm))
2302 cr->duty = DUTY_PP; /* makes the following routine happy */
2303 read_checkpoint_simulation_part(opt2fn("-cpi", NFILE, fnm),
2304 &sim_part, &cpt_steps, cr,
2305 FALSE, NFILE, fnm, NULL, NULL);
2308 /* sim_part will now be 1 if no checkpoint file was found */
2311 gmx_fatal(FARGS, "Checkpoint file %s not found!", opt2fn("-cpi", NFILE, fnm));
2315 /* Open performance output file and write header info */
2316 fp = ffopen(opt2fn("-p", NFILE, fnm), "w");
2318 /* Make a quick consistency check of command line parameters */
2319 check_input(nnodes, repeats, &ntprs, &rmin, rcoulomb, &rmax,
2320 maxPMEfraction, minPMEfraction, npme_fixed,
2321 bench_nsteps, fnm, NFILE, sim_part, presteps,
2324 /* Determine the maximum and minimum number of PME nodes to test,
2325 * the actual list of settings is build in do_the_tests(). */
2326 if ((nnodes > 2) && (npme_fixed < -1))
2328 if (0 == strcmp(npmevalues_opt[0], "auto"))
2330 /* Determine the npme range automatically based on the PME:PP load guess */
2331 if (guessPMEratio > 1.0)
2333 /* More PME than PP work, probably we do not need separate PME nodes at all! */
2334 maxPMEnodes = nnodes/2;
2335 minPMEnodes = nnodes/2;
2339 /* PME : PP load is in the range 0..1, let's test around the guess */
2340 guessPMEnodes = nnodes/(1.0 + 1.0/guessPMEratio);
2341 minPMEnodes = floor(0.7*guessPMEnodes);
2342 maxPMEnodes = ceil(1.6*guessPMEnodes);
2343 maxPMEnodes = min(maxPMEnodes, nnodes/2);
2348 /* Determine the npme range based on user input */
2349 maxPMEnodes = floor(maxPMEfraction*nnodes);
2350 minPMEnodes = max(floor(minPMEfraction*nnodes), 0);
2351 fprintf(stdout, "Will try runs with %d ", minPMEnodes);
2352 if (maxPMEnodes != minPMEnodes)
2354 fprintf(stdout, "- %d ", maxPMEnodes);
2356 fprintf(stdout, "PME-only nodes.\n Note that the automatic number of PME-only nodes and no separate PME nodes are always tested.\n");
2365 /* Get the commands we need to set up the runs from environment variables */
2366 get_program_paths(bThreads, &cmd_mpirun, &cmd_mdrun);
2367 if (bBenchmark && repeats > 0)
2369 check_mdrun_works(bThreads, cmd_mpirun, cmd_np, cmd_mdrun);
2372 /* Print some header info to file */
2374 fprintf(fp, "\n P E R F O R M A N C E R E S U L T S\n");
2376 fprintf(fp, "%s for Gromacs %s\n", ShortProgram(), GromacsVersion());
2379 fprintf(fp, "Number of nodes : %d\n", nnodes);
2380 fprintf(fp, "The mpirun command is : %s\n", cmd_mpirun);
2381 if (strcmp(procstring[0], "none") != 0)
2383 fprintf(fp, "Passing # of nodes via : %s\n", procstring[0]);
2387 fprintf(fp, "Not setting number of nodes in system call\n");
2392 fprintf(fp, "Number of threads : %d\n", nnodes);
2395 fprintf(fp, "The mdrun command is : %s\n", cmd_mdrun);
2396 fprintf(fp, "mdrun args benchmarks : %s\n", cmd_args_bench);
2397 fprintf(fp, "Benchmark steps : ");
2398 fprintf(fp, gmx_large_int_pfmt, bench_nsteps);
2400 fprintf(fp, "dlb equilibration steps : %d\n", presteps);
2403 fprintf(fp, "Checkpoint time step : ");
2404 fprintf(fp, gmx_large_int_pfmt, cpt_steps);
2407 fprintf(fp, "mdrun args at launchtime: %s\n", cmd_args_launch);
2409 if (new_sim_nsteps >= 0)
2412 fprintf(stderr, "Note: Simulation input file %s will have ", opt2fn("-so", NFILE, fnm));
2413 fprintf(stderr, gmx_large_int_pfmt, new_sim_nsteps+cpt_steps);
2414 fprintf(stderr, " steps.\n");
2415 fprintf(fp, "Simulation steps : ");
2416 fprintf(fp, gmx_large_int_pfmt, new_sim_nsteps);
2421 fprintf(fp, "Repeats for each test : %d\n", repeats);
2424 if (npme_fixed >= -1)
2426 fprintf(fp, "Fixing -npme at : %d\n", npme_fixed);
2429 fprintf(fp, "Input file : %s\n", opt2fn("-s", NFILE, fnm));
2430 fprintf(fp, " PME/PP load estimate : %g\n", guessPMEratio);
2432 /* Allocate memory for the inputinfo struct: */
2434 info->nr_inputfiles = ntprs;
2435 for (i = 0; i < ntprs; i++)
2437 snew(info->rcoulomb, ntprs);
2438 snew(info->rvdw, ntprs);
2439 snew(info->rlist, ntprs);
2440 snew(info->rlistlong, ntprs);
2441 snew(info->nkx, ntprs);
2442 snew(info->nky, ntprs);
2443 snew(info->nkz, ntprs);
2444 snew(info->fsx, ntprs);
2445 snew(info->fsy, ntprs);
2446 snew(info->fsz, ntprs);
2448 /* Make alternative tpr files to test: */
2449 snew(tpr_names, ntprs);
2450 for (i = 0; i < ntprs; i++)
2452 snew(tpr_names[i], STRLEN);
2455 /* It can be that ntprs is reduced by make_benchmark_tprs if not enough
2456 * different grids could be found. */
2457 make_benchmark_tprs(opt2fn("-s", NFILE, fnm), tpr_names, bench_nsteps+presteps,
2458 cpt_steps, rmin, rmax, bScaleRvdw, &ntprs, info, fp);
2460 /********************************************************************************/
2461 /* Main loop over all scenarios we need to test: tpr files, PME nodes, repeats */
2462 /********************************************************************************/
2463 snew(perfdata, ntprs);
2466 do_the_tests(fp, tpr_names, maxPMEnodes, minPMEnodes, npme_fixed, npmevalues_opt[0], perfdata, &pmeentries,
2467 repeats, nnodes, ntprs, bThreads, cmd_mpirun, cmd_np, cmd_mdrun,
2468 cmd_args_bench, fnm, NFILE, presteps, cpt_steps);
2470 fprintf(fp, "\nTuning took%8.1f minutes.\n", (gettime()-seconds)/60.0);
2472 /* Analyse the results and give a suggestion for optimal settings: */
2473 bKeepTPR = analyze_data(fp, opt2fn("-p", NFILE, fnm), perfdata, nnodes, ntprs, pmeentries,
2474 repeats, info, &best_tpr, &best_npme);
2476 /* Take the best-performing tpr file and enlarge nsteps to original value */
2477 if (bKeepTPR && !bOverwrite)
2479 simulation_tpr = opt2fn("-s", NFILE, fnm);
2483 simulation_tpr = opt2fn("-so", NFILE, fnm);
2484 modify_PMEsettings(bOverwrite ? (new_sim_nsteps+cpt_steps) : info->orig_sim_steps,
2485 info->orig_init_step, tpr_names[best_tpr], simulation_tpr);
2488 /* Let's get rid of the temporary benchmark input files */
2489 for (i = 0; i < ntprs; i++)
2491 fprintf(stdout, "Deleting temporary benchmark input file %s\n", tpr_names[i]);
2492 remove(tpr_names[i]);
2495 /* Now start the real simulation if the user requested it ... */
2496 launch_simulation(bLaunch, fp, bThreads, cmd_mpirun, cmd_np, cmd_mdrun,
2497 cmd_args_launch, simulation_tpr, best_npme);
2501 /* ... or simply print the performance results to screen: */
2504 finalize(opt2fn("-p", NFILE, fnm));