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,
76 eParselogLargePrimeFactor,
84 int nPMEnodes; /* number of PME-only nodes used in this test */
85 int nx, ny, nz; /* DD grid */
86 int guessPME; /* if nPMEnodes == -1, this is the guessed number of PME nodes */
87 double *Gcycles; /* This can contain more than one value if doing multiple tests */
91 float *PME_f_load; /* PME mesh/force load average*/
92 float PME_f_load_Av; /* Average average ;) ... */
93 char *mdrun_cmd_line; /* Mdrun command line used for this test */
99 int nr_inputfiles; /* The number of tpr and mdp input files */
100 gmx_large_int_t orig_sim_steps; /* Number of steps to be done in the real simulation */
101 gmx_large_int_t orig_init_step; /* Init step for the real simulation */
102 real *rcoulomb; /* The coulomb radii [0...nr_inputfiles] */
103 real *rvdw; /* The vdW radii */
104 real *rlist; /* Neighbourlist cutoff radius */
106 int *nkx, *nky, *nkz;
107 real *fsx, *fsy, *fsz; /* Fourierspacing in x,y,z dimension */
111 static void sep_line(FILE *fp)
113 fprintf(fp, "\n------------------------------------------------------------\n");
117 /* Wrapper for system calls */
118 static int gmx_system_call(char *command)
121 gmx_fatal(FARGS, "No calls to system(3) supported on this platform. Attempted to call:\n'%s'\n", command);
123 return ( system(command) );
128 /* Check if string starts with substring */
129 static gmx_bool str_starts(const char *string, const char *substring)
131 return ( strncmp(string, substring, strlen(substring)) == 0);
135 static void cleandata(t_perf *perfdata, int test_nr)
137 perfdata->Gcycles[test_nr] = 0.0;
138 perfdata->ns_per_day[test_nr] = 0.0;
139 perfdata->PME_f_load[test_nr] = 0.0;
145 static gmx_bool is_equal(real a, real b)
147 real diff, eps = 1.0e-7;
168 static void finalize(const char *fn_out)
174 fp = fopen(fn_out, "r");
175 fprintf(stdout, "\n\n");
177 while (fgets(buf, STRLEN-1, fp) != NULL)
179 fprintf(stdout, "%s", buf);
182 fprintf(stdout, "\n\n");
187 eFoundNothing, eFoundDDStr, eFoundAccountingStr, eFoundCycleStr
190 static int parse_logfile(const char *logfile, const char *errfile,
191 t_perf *perfdata, int test_nr, int presteps, gmx_large_int_t cpt_steps,
195 char line[STRLEN], dumstring[STRLEN], dumstring2[STRLEN];
196 const char matchstrdd[] = "Domain decomposition grid";
197 const char matchstrcr[] = "resetting all time and cycle counters";
198 const char matchstrbal[] = "Average PME mesh/force load:";
199 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";
200 const char errSIG[] = "signal, stopping at the next";
203 float dum1, dum2, dum3, dum4;
206 gmx_large_int_t resetsteps = -1;
207 gmx_bool bFoundResetStr = FALSE;
208 gmx_bool bResetChecked = FALSE;
211 if (!gmx_fexist(logfile))
213 fprintf(stderr, "WARNING: Could not find logfile %s.\n", logfile);
214 cleandata(perfdata, test_nr);
215 return eParselogNotFound;
218 fp = fopen(logfile, "r");
219 perfdata->PME_f_load[test_nr] = -1.0;
220 perfdata->guessPME = -1;
222 iFound = eFoundNothing;
225 iFound = eFoundDDStr; /* Skip some case statements */
228 while (fgets(line, STRLEN, fp) != NULL)
230 /* Remove leading spaces */
233 /* Check for TERM and INT signals from user: */
234 if (strstr(line, errSIG) != NULL)
237 cleandata(perfdata, test_nr);
238 return eParselogTerm;
241 /* Check whether cycle resetting worked */
242 if (presteps > 0 && !bFoundResetStr)
244 if (strstr(line, matchstrcr) != NULL)
246 sprintf(dumstring, "step %s", gmx_large_int_pfmt);
247 sscanf(line, dumstring, &resetsteps);
248 bFoundResetStr = TRUE;
249 if (resetsteps == presteps+cpt_steps)
251 bResetChecked = TRUE;
255 sprintf(dumstring, gmx_large_int_pfmt, resetsteps);
256 sprintf(dumstring2, gmx_large_int_pfmt, presteps+cpt_steps);
257 fprintf(stderr, "WARNING: Time step counters were reset at step %s,\n"
258 " though they were supposed to be reset at step %s!\n",
259 dumstring, dumstring2);
264 /* Look for strings that appear in a certain order in the log file: */
268 /* Look for domain decomp grid and separate PME nodes: */
269 if (str_starts(line, matchstrdd))
271 sscanf(line, "Domain decomposition grid %d x %d x %d, separate PME nodes %d",
272 &(perfdata->nx), &(perfdata->ny), &(perfdata->nz), &npme);
273 if (perfdata->nPMEnodes == -1)
275 perfdata->guessPME = npme;
277 else if (perfdata->nPMEnodes != npme)
279 gmx_fatal(FARGS, "PME nodes from command line and output file are not identical");
281 iFound = eFoundDDStr;
283 /* Catch a few errors that might have occured: */
284 else if (str_starts(line, "There is no domain decomposition for"))
287 return eParselogNoDDGrid;
289 else if (str_starts(line, "The number of nodes you selected"))
292 return eParselogLargePrimeFactor;
294 else if (str_starts(line, "reading tpx file"))
297 return eParselogTPXVersion;
299 else if (str_starts(line, "The -dd or -npme option request a parallel simulation"))
302 return eParselogNotParallel;
306 /* Look for PME mesh/force balance (not necessarily present, though) */
307 if (str_starts(line, matchstrbal))
309 sscanf(&line[strlen(matchstrbal)], "%f", &(perfdata->PME_f_load[test_nr]));
311 /* Look for matchstring */
312 if (str_starts(line, matchstring))
314 iFound = eFoundAccountingStr;
317 case eFoundAccountingStr:
318 /* Already found matchstring - look for cycle data */
319 if (str_starts(line, "Total "))
321 sscanf(line, "Total %d %lf", &procs, &(perfdata->Gcycles[test_nr]));
322 iFound = eFoundCycleStr;
326 /* Already found cycle data - look for remaining performance info and return */
327 if (str_starts(line, "Performance:"))
329 ndum = sscanf(line, "%s %f %f %f %f", dumstring, &dum1, &dum2, &dum3, &dum4);
330 /* (ns/day) is the second last entry, depending on whether GMX_DETAILED_PERF_STATS was set in print_perf(), nrnb.c */
331 perfdata->ns_per_day[test_nr] = (ndum == 5) ? dum3 : dum1;
333 if (bResetChecked || presteps == 0)
339 return eParselogResetProblem;
346 /* Close the log file */
349 /* Check why there is no performance data in the log file.
350 * Did a fatal errors occur? */
351 if (gmx_fexist(errfile))
353 fp = fopen(errfile, "r");
354 while (fgets(line, STRLEN, fp) != NULL)
356 if (str_starts(line, "Fatal error:") )
358 if (fgets(line, STRLEN, fp) != NULL)
360 fprintf(stderr, "\nWARNING: An error occured during this benchmark:\n"
364 cleandata(perfdata, test_nr);
365 return eParselogFatal;
372 fprintf(stderr, "WARNING: Could not find stderr file %s.\n", errfile);
375 /* Giving up ... we could not find out why there is no performance data in
377 fprintf(stdout, "No performance data in log file.\n");
378 cleandata(perfdata, test_nr);
380 return eParselogNoPerfData;
384 static gmx_bool analyze_data(
393 int *index_tpr, /* OUT: Nr of mdp file with best settings */
394 int *npme_optimal) /* OUT: Optimal number of PME nodes */
397 int line = 0, line_win = -1;
398 int k_win = -1, i_win = -1, winPME;
399 double s = 0.0; /* standard deviation */
402 char str_PME_f_load[13];
403 gmx_bool bCanUseOrigTPR;
404 gmx_bool bRefinedCoul, bRefinedVdW, bRefinedGrid;
410 fprintf(fp, "Summary of successful runs:\n");
411 fprintf(fp, "Line tpr PME nodes Gcycles Av. Std.dev. ns/day PME/f");
414 fprintf(fp, " DD grid");
420 for (k = 0; k < ntprs; k++)
422 for (i = 0; i < ntests; i++)
424 /* Select the right dataset: */
425 pd = &(perfdata[k][i]);
427 pd->Gcycles_Av = 0.0;
428 pd->PME_f_load_Av = 0.0;
429 pd->ns_per_day_Av = 0.0;
431 if (pd->nPMEnodes == -1)
433 sprintf(strbuf, "(%3d)", pd->guessPME);
437 sprintf(strbuf, " ");
440 /* Get the average run time of a setting */
441 for (j = 0; j < nrepeats; j++)
443 pd->Gcycles_Av += pd->Gcycles[j];
444 pd->PME_f_load_Av += pd->PME_f_load[j];
446 pd->Gcycles_Av /= nrepeats;
447 pd->PME_f_load_Av /= nrepeats;
449 for (j = 0; j < nrepeats; j++)
451 if (pd->ns_per_day[j] > 0.0)
453 pd->ns_per_day_Av += pd->ns_per_day[j];
457 /* Somehow the performance number was not aquired for this run,
458 * therefor set the average to some negative value: */
459 pd->ns_per_day_Av = -1.0f*nrepeats;
463 pd->ns_per_day_Av /= nrepeats;
466 if (pd->PME_f_load_Av > 0.0)
468 sprintf(str_PME_f_load, "%12.3f", pd->PME_f_load_Av);
472 sprintf(str_PME_f_load, "%s", " - ");
476 /* We assume we had a successful run if both averages are positive */
477 if (pd->Gcycles_Av > 0.0 && pd->ns_per_day_Av > 0.0)
479 /* Output statistics if repeats were done */
482 /* Calculate the standard deviation */
484 for (j = 0; j < nrepeats; j++)
486 s += pow( pd->Gcycles[j] - pd->Gcycles_Av, 2 );
491 fprintf(fp, "%4d %3d %4d%s %12.3f %12.3f %12.3f %s",
492 line, k, pd->nPMEnodes, strbuf, pd->Gcycles_Av, s,
493 pd->ns_per_day_Av, str_PME_f_load);
496 fprintf(fp, " %3d %3d %3d", pd->nx, pd->ny, pd->nz);
500 /* Store the index of the best run found so far in 'winner': */
501 if ( (k_win == -1) || (pd->Gcycles_Av < perfdata[k_win][i_win].Gcycles_Av) )
514 gmx_fatal(FARGS, "None of the runs was successful! Check %s for problems.", fn);
519 winPME = perfdata[k_win][i_win].nPMEnodes;
523 /* We stuck to a fixed number of PME-only nodes */
524 sprintf(strbuf, "settings No. %d", k_win);
528 /* We have optimized the number of PME-only nodes */
531 sprintf(strbuf, "%s", "the automatic number of PME nodes");
535 sprintf(strbuf, "%d PME nodes", winPME);
538 fprintf(fp, "Best performance was achieved with %s", strbuf);
539 if ((nrepeats > 1) && (ntests > 1))
541 fprintf(fp, " (see line %d)", line_win);
545 /* Only mention settings if they were modified: */
546 bRefinedCoul = !is_equal(info->rcoulomb[k_win], info->rcoulomb[0]);
547 bRefinedVdW = !is_equal(info->rvdw[k_win], info->rvdw[0] );
548 bRefinedGrid = !(info->nkx[k_win] == info->nkx[0] &&
549 info->nky[k_win] == info->nky[0] &&
550 info->nkz[k_win] == info->nkz[0]);
552 if (bRefinedCoul || bRefinedVdW || bRefinedGrid)
554 fprintf(fp, "Optimized PME settings:\n");
555 bCanUseOrigTPR = FALSE;
559 bCanUseOrigTPR = TRUE;
564 fprintf(fp, " New Coulomb radius: %f nm (was %f nm)\n", info->rcoulomb[k_win], info->rcoulomb[0]);
569 fprintf(fp, " New Van der Waals radius: %f nm (was %f nm)\n", info->rvdw[k_win], info->rvdw[0]);
574 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],
575 info->nkx[0], info->nky[0], info->nkz[0]);
578 if (bCanUseOrigTPR && ntprs > 1)
580 fprintf(fp, "and original PME settings.\n");
585 /* Return the index of the mdp file that showed the highest performance
586 * and the optimal number of PME nodes */
588 *npme_optimal = winPME;
590 return bCanUseOrigTPR;
594 /* Get the commands we need to set up the runs from environment variables */
595 static void get_program_paths(gmx_bool bThreads, char *cmd_mpirun[], char cmd_np[],
596 char *cmd_mdrun[], int repeats)
600 const char def_mpirun[] = "mpirun";
601 const char def_mdrun[] = "mdrun";
603 const char empty_mpirun[] = "";
605 /* Get the commands we need to set up the runs from environment variables */
608 if ( (cp = getenv("MPIRUN")) != NULL)
610 *cmd_mpirun = strdup(cp);
614 *cmd_mpirun = strdup(def_mpirun);
619 *cmd_mpirun = strdup(empty_mpirun);
622 if ( (cp = getenv("MDRUN" )) != NULL)
624 *cmd_mdrun = strdup(cp);
628 *cmd_mdrun = strdup(def_mdrun);
632 /* Check that the commands will run mdrun (perhaps via mpirun) by
633 * running a very quick test simulation. Requires MPI environment to
634 * be available if applicable. */
635 static void check_mdrun_works(gmx_bool bThreads,
636 const char *cmd_mpirun,
638 const char *cmd_mdrun)
640 char *command = NULL;
644 const char filename[] = "benchtest.log";
646 /* This string should always be identical to the one in copyrite.c,
647 * gmx_print_version_info() in the defined(GMX_MPI) section */
648 const char match_mpi[] = "MPI library: MPI";
649 const char match_mdrun[] = "Program: ";
650 gmx_bool bMdrun = FALSE;
651 gmx_bool bMPI = FALSE;
653 /* Run a small test to see whether mpirun + mdrun work */
654 fprintf(stdout, "Making sure that mdrun can be executed. ");
657 snew(command, strlen(cmd_mdrun) + strlen(cmd_np) + strlen(filename) + 50);
658 sprintf(command, "%s%s-version -maxh 0.001 1> %s 2>&1", cmd_mdrun, cmd_np, filename);
662 snew(command, strlen(cmd_mpirun) + strlen(cmd_np) + strlen(cmd_mdrun) + strlen(filename) + 50);
663 sprintf(command, "%s%s%s -version -maxh 0.001 1> %s 2>&1", cmd_mpirun, cmd_np, cmd_mdrun, filename);
665 fprintf(stdout, "Trying '%s' ... ", command);
666 make_backup(filename);
667 gmx_system_call(command);
669 /* Check if we find the characteristic string in the output: */
670 if (!gmx_fexist(filename))
672 gmx_fatal(FARGS, "Output from test run could not be found.");
675 fp = fopen(filename, "r");
676 /* We need to scan the whole output file, since sometimes the queuing system
677 * also writes stuff to stdout/err */
680 cp = fgets(line, STRLEN, fp);
683 if (str_starts(line, match_mdrun) )
687 if (str_starts(line, match_mpi) )
699 gmx_fatal(FARGS, "Need a threaded version of mdrun. This one\n"
701 "seems to have been compiled with MPI instead.",
709 gmx_fatal(FARGS, "Need an MPI-enabled version of mdrun. This one\n"
711 "seems to have been compiled without MPI support.",
718 gmx_fatal(FARGS, "Cannot execute mdrun. Please check %s for problems!",
722 fprintf(stdout, "passed.\n");
730 static void launch_simulation(
731 gmx_bool bLaunch, /* Should the simulation be launched? */
732 FILE *fp, /* General log file */
733 gmx_bool bThreads, /* whether to use threads */
734 char *cmd_mpirun, /* Command for mpirun */
735 char *cmd_np, /* Switch for -np or -ntmpi or empty */
736 char *cmd_mdrun, /* Command for mdrun */
737 char *args_for_mdrun, /* Arguments for mdrun */
738 const char *simulation_tpr, /* This tpr will be simulated */
739 int nPMEnodes) /* Number of PME nodes to use */
744 /* Make enough space for the system call command,
745 * (100 extra chars for -npme ... etc. options should suffice): */
746 snew(command, strlen(cmd_mpirun)+strlen(cmd_mdrun)+strlen(cmd_np)+strlen(args_for_mdrun)+strlen(simulation_tpr)+100);
748 /* Note that the -passall options requires args_for_mdrun to be at the end
749 * of the command line string */
752 sprintf(command, "%s%s-npme %d -s %s %s",
753 cmd_mdrun, cmd_np, nPMEnodes, simulation_tpr, args_for_mdrun);
757 sprintf(command, "%s%s%s -npme %d -s %s %s",
758 cmd_mpirun, cmd_np, cmd_mdrun, nPMEnodes, simulation_tpr, args_for_mdrun);
761 fprintf(fp, "%s this command line to launch the simulation:\n\n%s", bLaunch ? "Using" : "Please use", command);
765 /* Now the real thing! */
768 fprintf(stdout, "\nLaunching simulation with best parameters now.\nExecuting '%s'", command);
771 gmx_system_call(command);
776 static void modify_PMEsettings(
777 gmx_large_int_t simsteps, /* Set this value as number of time steps */
778 gmx_large_int_t init_step, /* Set this value as init_step */
779 const char *fn_best_tpr, /* tpr file with the best performance */
780 const char *fn_sim_tpr) /* name of tpr file to be launched */
788 read_tpx_state(fn_best_tpr, ir, &state, NULL, &mtop);
790 /* Reset nsteps and init_step to the value of the input .tpr file */
791 ir->nsteps = simsteps;
792 ir->init_step = init_step;
794 /* Write the tpr file which will be launched */
795 sprintf(buf, "Writing optimized simulation file %s with nsteps=%s.\n", fn_sim_tpr, gmx_large_int_pfmt);
796 fprintf(stdout, buf, ir->nsteps);
798 write_tpx_state(fn_sim_tpr, ir, &state, &mtop);
804 #define EPME_SWITCHED(e) ((e) == eelPMESWITCH || (e) == eelPMEUSERSWITCH)
806 /* Make additional TPR files with more computational load for the
807 * direct space processors: */
808 static void make_benchmark_tprs(
809 const char *fn_sim_tpr, /* READ : User-provided tpr file */
810 char *fn_bench_tprs[], /* WRITE: Names of benchmark tpr files */
811 gmx_large_int_t benchsteps, /* Number of time steps for benchmark runs */
812 gmx_large_int_t statesteps, /* Step counter in checkpoint file */
813 real rmin, /* Minimal Coulomb radius */
814 real rmax, /* Maximal Coulomb radius */
815 real bScaleRvdw, /* Scale rvdw along with rcoulomb */
816 int *ntprs, /* No. of TPRs to write, each with a different
817 rcoulomb and fourierspacing */
818 t_inputinfo *info, /* Contains information about mdp file options */
819 FILE *fp) /* Write the output here */
825 real nlist_buffer; /* Thickness of the buffer regions for PME-switch potentials */
828 gmx_bool bNote = FALSE;
829 real add; /* Add this to rcoul for the next test */
830 real fac = 1.0; /* Scaling factor for Coulomb radius */
831 real fourierspacing; /* Basic fourierspacing from tpr */
834 sprintf(buf, "Making benchmark tpr file%s with %s time step%s",
835 *ntprs > 1 ? "s" : "", gmx_large_int_pfmt, benchsteps > 1 ? "s" : "");
836 fprintf(stdout, buf, benchsteps);
839 sprintf(buf, " (adding %s steps from checkpoint file)", gmx_large_int_pfmt);
840 fprintf(stdout, buf, statesteps);
841 benchsteps += statesteps;
843 fprintf(stdout, ".\n");
847 read_tpx_state(fn_sim_tpr, ir, &state, NULL, &mtop);
849 /* Check if some kind of PME was chosen */
850 if (EEL_PME(ir->coulombtype) == FALSE)
852 gmx_fatal(FARGS, "Can only do optimizations for simulations with %s electrostatics.",
856 /* Check if rcoulomb == rlist, which is necessary for plain PME. */
857 if ( (ir->cutoff_scheme != ecutsVERLET) &&
858 (eelPME == ir->coulombtype) && !(ir->rcoulomb == ir->rlist))
860 gmx_fatal(FARGS, "%s requires rcoulomb (%f) to be equal to rlist (%f).",
861 EELTYPE(eelPME), ir->rcoulomb, ir->rlist);
863 /* For other PME types, rcoulomb is allowed to be smaller than rlist */
864 else if (ir->rcoulomb > ir->rlist)
866 gmx_fatal(FARGS, "%s requires rcoulomb (%f) to be equal to or smaller than rlist (%f)",
867 EELTYPE(ir->coulombtype), ir->rcoulomb, ir->rlist);
870 if (bScaleRvdw && ir->rvdw != ir->rcoulomb)
872 fprintf(stdout, "NOTE: input rvdw != rcoulomb, will not scale rvdw\n");
876 /* Reduce the number of steps for the benchmarks */
877 info->orig_sim_steps = ir->nsteps;
878 ir->nsteps = benchsteps;
879 /* We must not use init_step from the input tpr file for the benchmarks */
880 info->orig_init_step = ir->init_step;
883 /* For PME-switch potentials, keep the radial distance of the buffer region */
884 nlist_buffer = ir->rlist - ir->rcoulomb;
886 /* Determine length of triclinic box vectors */
887 for (d = 0; d < DIM; d++)
890 for (i = 0; i < DIM; i++)
892 box_size[d] += state.box[d][i]*state.box[d][i];
894 box_size[d] = sqrt(box_size[d]);
897 if (ir->fourier_spacing > 0)
899 info->fsx[0] = ir->fourier_spacing;
900 info->fsy[0] = ir->fourier_spacing;
901 info->fsz[0] = ir->fourier_spacing;
905 /* Reconstruct fourierspacing per dimension from the number of grid points and box size */
906 info->fsx[0] = box_size[XX]/ir->nkx;
907 info->fsy[0] = box_size[YY]/ir->nky;
908 info->fsz[0] = box_size[ZZ]/ir->nkz;
911 /* If no value for the fourierspacing was provided on the command line, we
912 * use the reconstruction from the tpr file */
913 if (ir->fourier_spacing > 0)
915 /* Use the spacing from the tpr */
916 fourierspacing = ir->fourier_spacing;
920 /* Use the maximum observed spacing */
921 fourierspacing = max(max(info->fsx[0], info->fsy[0]), info->fsz[0]);
924 fprintf(stdout, "Calculating PME grid points on the basis of a fourierspacing of %f nm\n", fourierspacing);
926 /* For performance comparisons the number of particles is useful to have */
927 fprintf(fp, " Number of particles : %d\n", mtop.natoms);
929 /* Print information about settings of which some are potentially modified: */
930 fprintf(fp, " Coulomb type : %s\n", EELTYPE(ir->coulombtype));
931 fprintf(fp, " Grid spacing x y z : %f %f %f\n",
932 box_size[XX]/ir->nkx, box_size[YY]/ir->nky, box_size[ZZ]/ir->nkz);
933 fprintf(fp, " Van der Waals type : %s\n", EVDWTYPE(ir->vdwtype));
934 if (EVDW_SWITCHED(ir->vdwtype))
936 fprintf(fp, " rvdw_switch : %f nm\n", ir->rvdw_switch);
938 if (EPME_SWITCHED(ir->coulombtype))
940 fprintf(fp, " rlist : %f nm\n", ir->rlist);
942 if (ir->rlistlong != max_cutoff(ir->rvdw, ir->rcoulomb))
944 fprintf(fp, " rlistlong : %f nm\n", ir->rlistlong);
947 /* Print a descriptive line about the tpr settings tested */
948 fprintf(fp, "\nWill try these real/reciprocal workload settings:\n");
949 fprintf(fp, " No. scaling rcoulomb");
950 fprintf(fp, " nkx nky nkz");
951 fprintf(fp, " spacing");
952 if (evdwCUT == ir->vdwtype)
954 fprintf(fp, " rvdw");
956 if (EPME_SWITCHED(ir->coulombtype))
958 fprintf(fp, " rlist");
960 if (ir->rlistlong != max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb)) )
962 fprintf(fp, " rlistlong");
964 fprintf(fp, " tpr file\n");
966 /* Loop to create the requested number of tpr input files */
967 for (j = 0; j < *ntprs; j++)
969 /* The first .tpr is the provided one, just need to modify nsteps,
970 * so skip the following block */
973 /* Determine which Coulomb radii rc to use in the benchmarks */
974 add = (rmax-rmin)/(*ntprs-1);
975 if (is_equal(rmin, info->rcoulomb[0]))
977 ir->rcoulomb = rmin + j*add;
979 else if (is_equal(rmax, info->rcoulomb[0]))
981 ir->rcoulomb = rmin + (j-1)*add;
985 /* rmin != rcoul != rmax, ergo test between rmin and rmax */
986 add = (rmax-rmin)/(*ntprs-2);
987 ir->rcoulomb = rmin + (j-1)*add;
990 /* Determine the scaling factor fac */
991 fac = ir->rcoulomb/info->rcoulomb[0];
993 /* Scale the Fourier grid spacing */
994 ir->nkx = ir->nky = ir->nkz = 0;
995 calc_grid(NULL, state.box, fourierspacing*fac, &ir->nkx, &ir->nky, &ir->nkz);
997 /* Adjust other radii since various conditions neet to be fulfilled */
998 if (eelPME == ir->coulombtype)
1000 /* plain PME, rcoulomb must be equal to rlist */
1001 ir->rlist = ir->rcoulomb;
1005 /* rlist must be >= rcoulomb, we keep the size of the buffer region */
1006 ir->rlist = ir->rcoulomb + nlist_buffer;
1009 if (bScaleRvdw && evdwCUT == ir->vdwtype)
1011 /* For vdw cutoff, rvdw >= rlist */
1012 ir->rvdw = max(info->rvdw[0], ir->rlist);
1015 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
1017 } /* end of "if (j != 0)" */
1019 /* for j==0: Save the original settings
1020 * for j >0: Save modified radii and Fourier grids */
1021 info->rcoulomb[j] = ir->rcoulomb;
1022 info->rvdw[j] = ir->rvdw;
1023 info->nkx[j] = ir->nkx;
1024 info->nky[j] = ir->nky;
1025 info->nkz[j] = ir->nkz;
1026 info->rlist[j] = ir->rlist;
1027 info->rlistlong[j] = ir->rlistlong;
1028 info->fsx[j] = fac*fourierspacing;
1029 info->fsy[j] = fac*fourierspacing;
1030 info->fsz[j] = fac*fourierspacing;
1032 /* Write the benchmark tpr file */
1033 strncpy(fn_bench_tprs[j], fn_sim_tpr, strlen(fn_sim_tpr)-strlen(".tpr"));
1034 sprintf(buf, "_bench%.2d.tpr", j);
1035 strcat(fn_bench_tprs[j], buf);
1036 fprintf(stdout, "Writing benchmark tpr %s with nsteps=", fn_bench_tprs[j]);
1037 fprintf(stdout, gmx_large_int_pfmt, ir->nsteps);
1040 fprintf(stdout, ", scaling factor %f\n", fac);
1044 fprintf(stdout, ", unmodified settings\n");
1047 write_tpx_state(fn_bench_tprs[j], ir, &state, &mtop);
1049 /* Write information about modified tpr settings to log file */
1050 fprintf(fp, "%4d%10f%10f", j, fac, ir->rcoulomb);
1051 fprintf(fp, "%5d%5d%5d", ir->nkx, ir->nky, ir->nkz);
1052 fprintf(fp, " %9f ", info->fsx[j]);
1053 if (evdwCUT == ir->vdwtype)
1055 fprintf(fp, "%10f", ir->rvdw);
1057 if (EPME_SWITCHED(ir->coulombtype))
1059 fprintf(fp, "%10f", ir->rlist);
1061 if (info->rlistlong[0] != max_cutoff(info->rlist[0], max_cutoff(info->rvdw[0], info->rcoulomb[0])) )
1063 fprintf(fp, "%10f", ir->rlistlong);
1065 fprintf(fp, " %-14s\n", fn_bench_tprs[j]);
1067 /* Make it clear to the user that some additional settings were modified */
1068 if (!is_equal(ir->rvdw, info->rvdw[0])
1069 || !is_equal(ir->rlistlong, info->rlistlong[0]) )
1076 fprintf(fp, "\nNote that in addition to the Coulomb radius and the Fourier grid\n"
1077 "other input settings were also changed (see table above).\n"
1078 "Please check if the modified settings are appropriate.\n");
1086 /* Rename the files we want to keep to some meaningful filename and
1087 * delete the rest */
1088 static void cleanup(const t_filenm *fnm, int nfile, int k, int nnodes,
1089 int nPMEnodes, int nr, gmx_bool bKeepStderr)
1091 char numstring[STRLEN];
1092 char newfilename[STRLEN];
1093 const char *fn = NULL;
1098 fprintf(stdout, "Cleaning up, deleting benchmark temp files ...\n");
1100 for (i = 0; i < nfile; i++)
1102 opt = (char *)fnm[i].opt;
1103 if (strcmp(opt, "-p") == 0)
1105 /* do nothing; keep this file */
1108 else if (strcmp(opt, "-bg") == 0)
1110 /* Give the log file a nice name so one can later see which parameters were used */
1111 numstring[0] = '\0';
1114 sprintf(numstring, "_%d", nr);
1116 sprintf(newfilename, "%s_no%d_np%d_npme%d%s", opt2fn("-bg", nfile, fnm), k, nnodes, nPMEnodes, numstring);
1117 if (gmx_fexist(opt2fn("-bg", nfile, fnm)))
1119 fprintf(stdout, "renaming log file to %s\n", newfilename);
1120 make_backup(newfilename);
1121 rename(opt2fn("-bg", nfile, fnm), newfilename);
1124 else if (strcmp(opt, "-err") == 0)
1126 /* This file contains the output of stderr. We want to keep it in
1127 * cases where there have been problems. */
1128 fn = opt2fn(opt, nfile, fnm);
1129 numstring[0] = '\0';
1132 sprintf(numstring, "_%d", nr);
1134 sprintf(newfilename, "%s_no%d_np%d_npme%d%s", fn, k, nnodes, nPMEnodes, numstring);
1139 fprintf(stdout, "Saving stderr output in %s\n", newfilename);
1140 make_backup(newfilename);
1141 rename(fn, newfilename);
1145 fprintf(stdout, "Deleting %s\n", fn);
1150 /* Delete the files which are created for each benchmark run: (options -b*) */
1151 else if ( (0 == strncmp(opt, "-b", 2)) && (opt2bSet(opt, nfile, fnm) || !is_optional(&fnm[i])) )
1153 fn = opt2fn(opt, nfile, fnm);
1156 fprintf(stdout, "Deleting %s\n", fn);
1164 /* Returns the largest common factor of n1 and n2 */
1165 static int largest_common_factor(int n1, int n2)
1170 for (factor = nmax; factor > 0; factor--)
1172 if (0 == (n1 % factor) && 0 == (n2 % factor) )
1177 return 0; /* one for the compiler */
1181 eNpmeAuto, eNpmeAll, eNpmeReduced, eNpmeSubset, eNpmeNr
1184 /* Create a list of numbers of PME nodes to test */
1185 static void make_npme_list(
1186 const char *npmevalues_opt, /* Make a complete list with all
1187 * possibilities or a short list that keeps only
1188 * reasonable numbers of PME nodes */
1189 int *nentries, /* Number of entries we put in the nPMEnodes list */
1190 int *nPMEnodes[], /* Each entry contains the value for -npme */
1191 int nnodes, /* Total number of nodes to do the tests on */
1192 int minPMEnodes, /* Minimum number of PME nodes */
1193 int maxPMEnodes) /* Maximum number of PME nodes */
1196 int min_factor = 1; /* We request that npp and npme have this minimal
1197 * largest common factor (depends on npp) */
1198 int nlistmax; /* Max. list size */
1199 int nlist; /* Actual number of entries in list */
1203 /* Do we need to check all possible values for -npme or is a reduced list enough? */
1204 if (0 == strcmp(npmevalues_opt, "all") )
1208 else if (0 == strcmp(npmevalues_opt, "subset") )
1210 eNPME = eNpmeSubset;
1212 else /* "auto" or "range" */
1218 else if (nnodes < 128)
1220 eNPME = eNpmeReduced;
1224 eNPME = eNpmeSubset;
1228 /* Calculate how many entries we could possibly have (in case of -npme all) */
1231 nlistmax = maxPMEnodes - minPMEnodes + 3;
1232 if (0 == minPMEnodes)
1242 /* Now make the actual list which is at most of size nlist */
1243 snew(*nPMEnodes, nlistmax);
1244 nlist = 0; /* start counting again, now the real entries in the list */
1245 for (i = 0; i < nlistmax - 2; i++)
1247 npme = maxPMEnodes - i;
1258 /* For 2d PME we want a common largest factor of at least the cube
1259 * root of the number of PP nodes */
1260 min_factor = (int) pow(npp, 1.0/3.0);
1263 gmx_fatal(FARGS, "Unknown option for eNPME in make_npme_list");
1266 if (largest_common_factor(npp, npme) >= min_factor)
1268 (*nPMEnodes)[nlist] = npme;
1272 /* We always test 0 PME nodes and the automatic number */
1273 *nentries = nlist + 2;
1274 (*nPMEnodes)[nlist ] = 0;
1275 (*nPMEnodes)[nlist+1] = -1;
1277 fprintf(stderr, "Will try the following %d different values for -npme:\n", *nentries);
1278 for (i = 0; i < *nentries-1; i++)
1280 fprintf(stderr, "%d, ", (*nPMEnodes)[i]);
1282 fprintf(stderr, "and %d (auto).\n", (*nPMEnodes)[*nentries-1]);
1286 /* Allocate memory to store the performance data */
1287 static void init_perfdata(t_perf *perfdata[], int ntprs, int datasets, int repeats)
1292 for (k = 0; k < ntprs; k++)
1294 snew(perfdata[k], datasets);
1295 for (i = 0; i < datasets; i++)
1297 for (j = 0; j < repeats; j++)
1299 snew(perfdata[k][i].Gcycles, repeats);
1300 snew(perfdata[k][i].ns_per_day, repeats);
1301 snew(perfdata[k][i].PME_f_load, repeats);
1308 /* Check for errors on mdrun -h */
1309 static void make_sure_it_runs(char *mdrun_cmd_line, int length, FILE *fp)
1311 char *command, *msg;
1315 snew(command, length + 15);
1316 snew(msg, length + 500);
1318 fprintf(stdout, "Making sure the benchmarks can be executed ...\n");
1319 /* FIXME: mdrun -h no longer actually does anything useful.
1320 * It unconditionally prints the help, ignoring all other options. */
1321 sprintf(command, "%s-h -quiet", mdrun_cmd_line);
1322 ret = gmx_system_call(command);
1326 /* To prevent confusion, do not again issue a gmx_fatal here since we already
1327 * get the error message from mdrun itself */
1328 sprintf(msg, "Cannot run the benchmark simulations! Please check the error message of\n"
1329 "mdrun for the source of the problem. Did you provide a command line\n"
1330 "argument that neither g_tune_pme nor mdrun understands? Offending command:\n"
1331 "\n%s\n\n", command);
1333 fprintf(stderr, "%s", msg);
1335 fprintf(fp, "%s", msg);
1345 static void do_the_tests(
1346 FILE *fp, /* General g_tune_pme output file */
1347 char **tpr_names, /* Filenames of the input files to test */
1348 int maxPMEnodes, /* Max fraction of nodes to use for PME */
1349 int minPMEnodes, /* Min fraction of nodes to use for PME */
1350 int npme_fixed, /* If >= -1, test fixed number of PME
1352 const char *npmevalues_opt, /* Which -npme values should be tested */
1353 t_perf **perfdata, /* Here the performace data is stored */
1354 int *pmeentries, /* Entries in the nPMEnodes list */
1355 int repeats, /* Repeat each test this often */
1356 int nnodes, /* Total number of nodes = nPP + nPME */
1357 int nr_tprs, /* Total number of tpr files to test */
1358 gmx_bool bThreads, /* Threads or MPI? */
1359 char *cmd_mpirun, /* mpirun command string */
1360 char *cmd_np, /* "-np", "-n", whatever mpirun needs */
1361 char *cmd_mdrun, /* mdrun command string */
1362 char *cmd_args_bench, /* arguments for mdrun in a string */
1363 const t_filenm *fnm, /* List of filenames from command line */
1364 int nfile, /* Number of files specified on the cmdl. */
1365 int presteps, /* DLB equilibration steps, is checked */
1366 gmx_large_int_t cpt_steps) /* Time step counter in the checkpoint */
1368 int i, nr, k, ret, count = 0, totaltests;
1369 int *nPMEnodes = NULL;
1372 char *command, *cmd_stub;
1374 gmx_bool bResetProblem = FALSE;
1375 gmx_bool bFirst = TRUE;
1378 /* This string array corresponds to the eParselog enum type at the start
1380 const char* ParseLog[] = {
1382 "Logfile not found!",
1383 "No timings, logfile truncated?",
1384 "Run was terminated.",
1385 "Counters were not reset properly.",
1386 "No DD grid found for these settings.",
1387 "TPX version conflict!",
1388 "mdrun was not started in parallel!",
1389 "Number of PP nodes has a prime factor that is too large.",
1392 char str_PME_f_load[13];
1395 /* Allocate space for the mdrun command line. 100 extra characters should
1396 be more than enough for the -npme etcetera arguments */
1397 cmdline_length = strlen(cmd_mpirun)
1400 + strlen(cmd_args_bench)
1401 + strlen(tpr_names[0]) + 100;
1402 snew(command, cmdline_length);
1403 snew(cmd_stub, cmdline_length);
1405 /* Construct the part of the command line that stays the same for all tests: */
1408 sprintf(cmd_stub, "%s%s", cmd_mdrun, cmd_np);
1412 sprintf(cmd_stub, "%s%s%s ", cmd_mpirun, cmd_np, cmd_mdrun);
1415 /* Create a list of numbers of PME nodes to test */
1416 if (npme_fixed < -1)
1418 make_npme_list(npmevalues_opt, pmeentries, &nPMEnodes,
1419 nnodes, minPMEnodes, maxPMEnodes);
1425 nPMEnodes[0] = npme_fixed;
1426 fprintf(stderr, "Will use a fixed number of %d PME-only nodes.\n", nPMEnodes[0]);
1431 fprintf(fp, "\nNo benchmarks done since number of repeats (-r) is 0.\n");
1433 finalize(opt2fn("-p", nfile, fnm));
1437 /* Allocate one dataset for each tpr input file: */
1438 init_perfdata(perfdata, nr_tprs, *pmeentries, repeats);
1440 /*****************************************/
1441 /* Main loop over all tpr files to test: */
1442 /*****************************************/
1443 totaltests = nr_tprs*(*pmeentries)*repeats;
1444 for (k = 0; k < nr_tprs; k++)
1446 fprintf(fp, "\nIndividual timings for input file %d (%s):\n", k, tpr_names[k]);
1447 fprintf(fp, "PME nodes Gcycles ns/day PME/f Remark\n");
1448 /* Loop over various numbers of PME nodes: */
1449 for (i = 0; i < *pmeentries; i++)
1451 pd = &perfdata[k][i];
1453 /* Loop over the repeats for each scenario: */
1454 for (nr = 0; nr < repeats; nr++)
1456 pd->nPMEnodes = nPMEnodes[i];
1458 /* Add -npme and -s to the command line and save it. Note that
1459 * the -passall (if set) options requires cmd_args_bench to be
1460 * at the end of the command line string */
1461 snew(pd->mdrun_cmd_line, cmdline_length);
1462 sprintf(pd->mdrun_cmd_line, "%s-npme %d -s %s %s",
1463 cmd_stub, pd->nPMEnodes, tpr_names[k], cmd_args_bench);
1465 /* To prevent that all benchmarks fail due to a show-stopper argument
1466 * on the mdrun command line, we make a quick check with mdrun -h first */
1469 make_sure_it_runs(pd->mdrun_cmd_line, cmdline_length, fp);
1473 /* Do a benchmark simulation: */
1476 sprintf(buf, ", pass %d/%d", nr+1, repeats);
1482 fprintf(stdout, "\n=== Progress %2.0f%%, tpr %d/%d, run %d/%d%s:\n",
1483 (100.0*count)/totaltests,
1484 k+1, nr_tprs, i+1, *pmeentries, buf);
1485 make_backup(opt2fn("-err", nfile, fnm));
1486 sprintf(command, "%s 1> /dev/null 2>%s", pd->mdrun_cmd_line, opt2fn("-err", nfile, fnm));
1487 fprintf(stdout, "%s\n", pd->mdrun_cmd_line);
1488 gmx_system_call(command);
1490 /* Collect the performance data from the log file; also check stderr
1491 * for fatal errors */
1492 ret = parse_logfile(opt2fn("-bg", nfile, fnm), opt2fn("-err", nfile, fnm),
1493 pd, nr, presteps, cpt_steps, nnodes);
1494 if ((presteps > 0) && (ret == eParselogResetProblem))
1496 bResetProblem = TRUE;
1499 if (-1 == pd->nPMEnodes)
1501 sprintf(buf, "(%3d)", pd->guessPME);
1509 if (pd->PME_f_load[nr] > 0.0)
1511 sprintf(str_PME_f_load, "%12.3f", pd->PME_f_load[nr]);
1515 sprintf(str_PME_f_load, "%s", " - ");
1518 /* Write the data we got to disk */
1519 fprintf(fp, "%4d%s %12.3f %12.3f %s %s", pd->nPMEnodes,
1520 buf, pd->Gcycles[nr], pd->ns_per_day[nr], str_PME_f_load, ParseLog[ret]);
1521 if (!(ret == eParselogOK || ret == eParselogNoDDGrid || ret == eParselogNotFound) )
1523 fprintf(fp, " Check %s file for problems.", ret == eParselogFatal ? "err" : "log");
1529 /* Do some cleaning up and delete the files we do not need any more */
1530 cleanup(fnm, nfile, k, nnodes, pd->nPMEnodes, nr, ret == eParselogFatal);
1532 /* If the first run with this number of processors already failed, do not try again: */
1533 if (pd->Gcycles[0] <= 0.0 && repeats > 1)
1535 fprintf(stdout, "Skipping remaining passes of unsuccessful setting, see log file for details.\n");
1536 count += repeats-(nr+1);
1539 } /* end of repeats loop */
1540 } /* end of -npme loop */
1541 } /* end of tpr file loop */
1546 fprintf(fp, "WARNING: The cycle and time step counters could not be reset properly. ");
1554 static void check_input(
1561 real maxPMEfraction,
1562 real minPMEfraction,
1564 gmx_large_int_t bench_nsteps,
1565 const t_filenm *fnm,
1575 /* Make sure the input file exists */
1576 if (!gmx_fexist(opt2fn("-s", nfile, fnm)))
1578 gmx_fatal(FARGS, "File %s not found.", opt2fn("-s", nfile, fnm));
1581 /* Make sure that the checkpoint file is not overwritten during benchmarking */
1582 if ( (0 == strcmp(opt2fn("-cpi", nfile, fnm), opt2fn("-bcpo", nfile, fnm)) ) && (sim_part > 1) )
1584 gmx_fatal(FARGS, "Checkpoint input (-cpi) and benchmark checkpoint output (-bcpo) files must not be identical.\n"
1585 "The checkpoint input file must not be overwritten during the benchmarks.\n");
1588 /* Make sure that repeats is >= 0 (if == 0, only write tpr files) */
1591 gmx_fatal(FARGS, "Number of repeats < 0!");
1594 /* Check number of nodes */
1597 gmx_fatal(FARGS, "Number of nodes/threads must be a positive integer.");
1600 /* Automatically choose -ntpr if not set */
1610 /* Set a reasonable scaling factor for rcoulomb */
1613 *rmax = rcoulomb * 1.2;
1616 fprintf(stderr, "Will test %d tpr file%s.\n", *ntprs, *ntprs == 1 ? "" : "s");
1622 fprintf(stderr, "Note: Choose ntpr>1 to shift PME load between real and reciprocal space.\n");
1626 /* Make shure that rmin <= rcoulomb <= rmax */
1635 if (!(*rmin <= *rmax) )
1637 gmx_fatal(FARGS, "Please choose the Coulomb radii such that rmin <= rmax.\n"
1638 "rmin = %g, rmax = %g, actual rcoul from .tpr file = %g\n", *rmin, *rmax, rcoulomb);
1640 /* Add test scenarios if rmin or rmax were set */
1643 if (!is_equal(*rmin, rcoulomb) && (*ntprs == 1) )
1646 fprintf(stderr, "NOTE: Setting -rmin to %g changed -ntpr to %d\n",
1649 if (!is_equal(*rmax, rcoulomb) && (*ntprs == 1) )
1652 fprintf(stderr, "NOTE: Setting -rmax to %g changed -ntpr to %d\n",
1657 /* If one of rmin, rmax is set, we need 2 tpr files at minimum */
1658 if (!is_equal(*rmax, rcoulomb) || !is_equal(*rmin, rcoulomb) )
1660 *ntprs = max(*ntprs, 2);
1663 /* If both rmin, rmax are set, we need 3 tpr files at minimum */
1664 if (!is_equal(*rmax, rcoulomb) && !is_equal(*rmin, rcoulomb) )
1666 *ntprs = max(*ntprs, 3);
1671 fprintf(stderr, "NOTE: Your rmin, rmax setting changed -ntpr to %d\n", *ntprs);
1676 if (is_equal(*rmin, rcoulomb) && is_equal(rcoulomb, *rmax)) /* We have just a single rc */
1678 fprintf(stderr, "WARNING: Resetting -ntpr to 1 since no Coulomb radius scaling is requested.\n"
1679 "Please set rmin < rmax to test Coulomb radii in the [rmin, rmax] interval\n"
1680 "with correspondingly adjusted PME grid settings\n");
1685 /* Check whether max and min fraction are within required values */
1686 if (maxPMEfraction > 0.5 || maxPMEfraction < 0)
1688 gmx_fatal(FARGS, "-max must be between 0 and 0.5");
1690 if (minPMEfraction > 0.5 || minPMEfraction < 0)
1692 gmx_fatal(FARGS, "-min must be between 0 and 0.5");
1694 if (maxPMEfraction < minPMEfraction)
1696 gmx_fatal(FARGS, "-max must be larger or equal to -min");
1699 /* Check whether the number of steps - if it was set - has a reasonable value */
1700 if (bench_nsteps < 0)
1702 gmx_fatal(FARGS, "Number of steps must be positive.");
1705 if (bench_nsteps > 10000 || bench_nsteps < 100)
1707 fprintf(stderr, "WARNING: steps=");
1708 fprintf(stderr, gmx_large_int_pfmt, bench_nsteps);
1709 fprintf(stderr, ". Are you sure you want to perform so %s steps for each benchmark?\n", (bench_nsteps < 100) ? "few" : "many");
1714 gmx_fatal(FARGS, "Cannot have a negative number of presteps.\n");
1717 /* Check for rcoulomb scaling if more than one .tpr file is tested */
1720 if (*rmin/rcoulomb < 0.75 || *rmax/rcoulomb > 1.25)
1722 fprintf(stderr, "WARNING: Applying extreme scaling factor. I hope you know what you are doing.\n");
1726 /* If a fixed number of PME nodes is set we do rcoulomb and PME gird tuning
1727 * only. We need to check whether the requested number of PME-only nodes
1729 if (npme_fixed > -1)
1731 /* No more than 50% of all nodes can be assigned as PME-only nodes. */
1732 if (2*npme_fixed > nnodes)
1734 gmx_fatal(FARGS, "Cannot have more than %d PME-only nodes for a total of %d nodes (you chose %d).\n",
1735 nnodes/2, nnodes, npme_fixed);
1737 if ((npme_fixed > 0) && (5*npme_fixed < nnodes))
1739 fprintf(stderr, "WARNING: Only %g percent of the nodes are assigned as PME-only nodes.\n",
1740 100.0*((real)npme_fixed / (real)nnodes));
1742 if (opt2parg_bSet("-min", npargs, pa) || opt2parg_bSet("-max", npargs, pa))
1744 fprintf(stderr, "NOTE: The -min, -max, and -npme options have no effect when a\n"
1745 " fixed number of PME-only nodes is requested with -fix.\n");
1751 /* Returns TRUE when "opt" is needed at launch time */
1752 static gmx_bool is_launch_file(char *opt, gmx_bool bSet)
1754 /* Apart from the input .tpr and the output log files we need all options that
1755 * were set on the command line and that do not start with -b */
1756 if (0 == strncmp(opt, "-b", 2) || 0 == strncmp(opt, "-s", 2)
1757 || 0 == strncmp(opt, "-err", 4) || 0 == strncmp(opt, "-p", 2) )
1766 /* Returns TRUE when "opt" defines a file which is needed for the benchmarks runs */
1767 static gmx_bool is_bench_file(char *opt, gmx_bool bSet, gmx_bool bOptional, gmx_bool bIsOutput)
1769 /* Apart from the input .tpr, all files starting with "-b" are for
1770 * _b_enchmark files exclusively */
1771 if (0 == strncmp(opt, "-s", 2))
1776 if (0 == strncmp(opt, "-b", 2) || 0 == strncmp(opt, "-s", 2))
1778 if (!bOptional || bSet)
1795 if (bSet) /* These are additional input files like -cpi -ei */
1808 /* Adds 'buf' to 'str' */
1809 static void add_to_string(char **str, char *buf)
1814 len = strlen(*str) + strlen(buf) + 1;
1820 /* Create the command line for the benchmark as well as for the real run */
1821 static void create_command_line_snippets(
1822 gmx_bool bAppendFiles,
1823 gmx_bool bKeepAndNumCPT,
1824 gmx_bool bResetHWay,
1828 char *cmd_args_bench[], /* command line arguments for benchmark runs */
1829 char *cmd_args_launch[], /* command line arguments for simulation run */
1830 char extra_args[]) /* Add this to the end of the command line */
1835 char strbuf[STRLEN];
1838 /* strlen needs at least '\0' as a string: */
1839 snew(*cmd_args_bench, 1);
1840 snew(*cmd_args_launch, 1);
1841 *cmd_args_launch[0] = '\0';
1842 *cmd_args_bench[0] = '\0';
1845 /*******************************************/
1846 /* 1. Process other command line arguments */
1847 /*******************************************/
1850 /* Add equilibration steps to benchmark options */
1851 sprintf(strbuf, "-resetstep %d ", presteps);
1852 add_to_string(cmd_args_bench, strbuf);
1854 /* These switches take effect only at launch time */
1855 if (FALSE == bAppendFiles)
1857 add_to_string(cmd_args_launch, "-noappend ");
1861 add_to_string(cmd_args_launch, "-cpnum ");
1865 add_to_string(cmd_args_launch, "-resethway ");
1868 /********************/
1869 /* 2. Process files */
1870 /********************/
1871 for (i = 0; i < nfile; i++)
1873 opt = (char *)fnm[i].opt;
1874 name = opt2fn(opt, nfile, fnm);
1876 /* Strbuf contains the options, now let's sort out where we need that */
1877 sprintf(strbuf, "%s %s ", opt, name);
1879 if (is_bench_file(opt, opt2bSet(opt, nfile, fnm), is_optional(&fnm[i]), is_output(&fnm[i])) )
1881 /* All options starting with -b* need the 'b' removed,
1882 * therefore overwrite strbuf */
1883 if (0 == strncmp(opt, "-b", 2))
1885 sprintf(strbuf, "-%s %s ", &opt[2], name);
1888 add_to_string(cmd_args_bench, strbuf);
1891 if (is_launch_file(opt, opt2bSet(opt, nfile, fnm)) )
1893 add_to_string(cmd_args_launch, strbuf);
1897 add_to_string(cmd_args_bench, extra_args);
1898 add_to_string(cmd_args_launch, extra_args);
1902 /* Set option opt */
1903 static void setopt(const char *opt, int nfile, t_filenm fnm[])
1907 for (i = 0; (i < nfile); i++)
1909 if (strcmp(opt, fnm[i].opt) == 0)
1911 fnm[i].flag |= ffSET;
1917 /* This routine inspects the tpr file and ...
1918 * 1. checks for output files that get triggered by a tpr option. These output
1919 * files are marked as 'set' to allow for a proper cleanup after each
1921 * 2. returns the PME:PP load ratio
1922 * 3. returns rcoulomb from the tpr */
1923 static float inspect_tpr(int nfile, t_filenm fnm[], real *rcoulomb)
1925 gmx_bool bPull; /* Is pulling requested in .tpr file? */
1926 gmx_bool bTpi; /* Is test particle insertion requested? */
1927 gmx_bool bFree; /* Is a free energy simulation requested? */
1928 gmx_bool bNM; /* Is a normal mode analysis requested? */
1934 /* Check tpr file for options that trigger extra output files */
1935 read_tpx_state(opt2fn("-s", nfile, fnm), &ir, &state, NULL, &mtop);
1936 bPull = (epullNO != ir.ePull);
1937 bFree = (efepNO != ir.efep );
1938 bNM = (eiNM == ir.eI );
1939 bTpi = EI_TPI(ir.eI);
1941 /* Set these output files on the tuning command-line */
1944 setopt("-pf", nfile, fnm);
1945 setopt("-px", nfile, fnm);
1949 setopt("-dhdl", nfile, fnm);
1953 setopt("-tpi", nfile, fnm);
1954 setopt("-tpid", nfile, fnm);
1958 setopt("-mtx", nfile, fnm);
1961 *rcoulomb = ir.rcoulomb;
1963 /* Return the estimate for the number of PME nodes */
1964 return pme_load_estimate(&mtop, &ir, state.box);
1968 static void couple_files_options(int nfile, t_filenm fnm[])
1971 gmx_bool bSet, bBench;
1976 for (i = 0; i < nfile; i++)
1978 opt = (char *)fnm[i].opt;
1979 bSet = ((fnm[i].flag & ffSET) != 0);
1980 bBench = (0 == strncmp(opt, "-b", 2));
1982 /* Check optional files */
1983 /* If e.g. -eo is set, then -beo also needs to be set */
1984 if (is_optional(&fnm[i]) && bSet && !bBench)
1986 sprintf(buf, "-b%s", &opt[1]);
1987 setopt(buf, nfile, fnm);
1989 /* If -beo is set, then -eo also needs to be! */
1990 if (is_optional(&fnm[i]) && bSet && bBench)
1992 sprintf(buf, "-%s", &opt[2]);
1993 setopt(buf, nfile, fnm);
1999 static double gettime()
2001 #ifdef HAVE_GETTIMEOFDAY
2005 gettimeofday(&t, NULL);
2007 seconds = (double) t.tv_sec + 1e-6*(double)t.tv_usec;
2013 seconds = time(NULL);
2020 #define BENCHSTEPS (1000)
2022 int gmx_tune_pme(int argc, char *argv[])
2024 const char *desc[] = {
2025 "For a given number [TT]-np[tt] or [TT]-ntmpi[tt] of processors/threads, this program systematically",
2026 "times [TT]mdrun[tt] with various numbers of PME-only nodes and determines",
2027 "which setting is fastest. It will also test whether performance can",
2028 "be enhanced by shifting load from the reciprocal to the real space",
2029 "part of the Ewald sum. ",
2030 "Simply pass your [TT].tpr[tt] file to [TT]g_tune_pme[tt] together with other options",
2031 "for [TT]mdrun[tt] as needed.[PAR]",
2032 "Which executables are used can be set in the environment variables",
2033 "MPIRUN and MDRUN. If these are not present, 'mpirun' and 'mdrun'",
2034 "will be used as defaults. Note that for certain MPI frameworks you",
2035 "need to provide a machine- or hostfile. This can also be passed",
2036 "via the MPIRUN variable, e.g.[PAR]",
2037 "[TT]export MPIRUN=\"/usr/local/mpirun -machinefile hosts\"[tt][PAR]",
2038 "Please call [TT]g_tune_pme[tt] with the normal options you would pass to",
2039 "[TT]mdrun[tt] and add [TT]-np[tt] for the number of processors to perform the",
2040 "tests on, or [TT]-ntmpi[tt] for the number of threads. You can also add [TT]-r[tt]",
2041 "to repeat each test several times to get better statistics. [PAR]",
2042 "[TT]g_tune_pme[tt] can test various real space / reciprocal space workloads",
2043 "for you. With [TT]-ntpr[tt] you control how many extra [TT].tpr[tt] files will be",
2044 "written with enlarged cutoffs and smaller Fourier grids respectively.",
2045 "Typically, the first test (number 0) will be with the settings from the input",
2046 "[TT].tpr[tt] file; the last test (number [TT]ntpr[tt]) will have the Coulomb cutoff",
2047 "specified by [TT]-rmax[tt] with a somwhat smaller PME grid at the same time. ",
2048 "In this last test, the Fourier spacing is multiplied with [TT]rmax[tt]/rcoulomb. ",
2049 "The remaining [TT].tpr[tt] files will have equally-spaced Coulomb radii (and Fourier "
2050 "spacings) between these extremes. [BB]Note[bb] that you can set [TT]-ntpr[tt] to 1",
2051 "if you just seek the optimal number of PME-only nodes; in that case",
2052 "your input [TT].tpr[tt] file will remain unchanged.[PAR]",
2053 "For the benchmark runs, the default of 1000 time steps should suffice for most",
2054 "MD systems. The dynamic load balancing needs about 100 time steps",
2055 "to adapt to local load imbalances, therefore the time step counters",
2056 "are by default reset after 100 steps. For large systems (>1M atoms), as well as ",
2057 "for a higher accuarcy of the measurements, you should set [TT]-resetstep[tt] to a higher value.",
2058 "From the 'DD' load imbalance entries in the md.log output file you",
2059 "can tell after how many steps the load is sufficiently balanced. Example call:[PAR]"
2060 "[TT]g_tune_pme -np 64 -s protein.tpr -launch[tt][PAR]",
2061 "After calling [TT]mdrun[tt] several times, detailed performance information",
2062 "is available in the output file [TT]perf.out.[tt] ",
2063 "[BB]Note[bb] that during the benchmarks, a couple of temporary files are written",
2064 "(options [TT]-b[tt]*), these will be automatically deleted after each test.[PAR]",
2065 "If you want the simulation to be started automatically with the",
2066 "optimized parameters, use the command line option [TT]-launch[tt].[PAR]",
2071 int pmeentries = 0; /* How many values for -npme do we actually test for each tpr file */
2072 real maxPMEfraction = 0.50;
2073 real minPMEfraction = 0.25;
2074 int maxPMEnodes, minPMEnodes;
2075 float guessPMEratio; /* guessed PME:PP ratio based on the tpr file */
2076 float guessPMEnodes;
2077 int npme_fixed = -2; /* If >= -1, use only this number
2078 * of PME-only nodes */
2080 real rmin = 0.0, rmax = 0.0; /* min and max value for rcoulomb if scaling is requested */
2081 real rcoulomb = -1.0; /* Coulomb radius as set in .tpr file */
2082 gmx_bool bScaleRvdw = TRUE;
2083 gmx_large_int_t bench_nsteps = BENCHSTEPS;
2084 gmx_large_int_t new_sim_nsteps = -1; /* -1 indicates: not set by the user */
2085 gmx_large_int_t cpt_steps = 0; /* Step counter in .cpt input file */
2086 int presteps = 100; /* Do a full cycle reset after presteps steps */
2087 gmx_bool bOverwrite = FALSE, bKeepTPR;
2088 gmx_bool bLaunch = FALSE;
2089 char *ExtraArgs = NULL;
2090 char **tpr_names = NULL;
2091 const char *simulation_tpr = NULL;
2092 int best_npme, best_tpr;
2093 int sim_part = 1; /* For benchmarks with checkpoint files */
2096 /* Default program names if nothing else is found */
2097 char *cmd_mpirun = NULL, *cmd_mdrun = NULL;
2098 char *cmd_args_bench, *cmd_args_launch;
2099 char *cmd_np = NULL;
2101 t_perf **perfdata = NULL;
2107 /* Print out how long the tuning took */
2110 static t_filenm fnm[] = {
2112 { efOUT, "-p", "perf", ffWRITE },
2113 { efLOG, "-err", "bencherr", ffWRITE },
2114 { efTPX, "-so", "tuned", ffWRITE },
2116 { efTPX, NULL, NULL, ffREAD },
2117 { efTRN, "-o", NULL, ffWRITE },
2118 { efXTC, "-x", NULL, ffOPTWR },
2119 { efCPT, "-cpi", NULL, ffOPTRD },
2120 { efCPT, "-cpo", NULL, ffOPTWR },
2121 { efSTO, "-c", "confout", ffWRITE },
2122 { efEDR, "-e", "ener", ffWRITE },
2123 { efLOG, "-g", "md", ffWRITE },
2124 { efXVG, "-dhdl", "dhdl", ffOPTWR },
2125 { efXVG, "-field", "field", ffOPTWR },
2126 { efXVG, "-table", "table", ffOPTRD },
2127 { efXVG, "-tabletf", "tabletf", ffOPTRD },
2128 { efXVG, "-tablep", "tablep", ffOPTRD },
2129 { efXVG, "-tableb", "table", ffOPTRD },
2130 { efTRX, "-rerun", "rerun", ffOPTRD },
2131 { efXVG, "-tpi", "tpi", ffOPTWR },
2132 { efXVG, "-tpid", "tpidist", ffOPTWR },
2133 { efEDI, "-ei", "sam", ffOPTRD },
2134 { efXVG, "-eo", "edsam", ffOPTWR },
2135 { efGCT, "-j", "wham", ffOPTRD },
2136 { efGCT, "-jo", "bam", ffOPTWR },
2137 { efXVG, "-ffout", "gct", ffOPTWR },
2138 { efXVG, "-devout", "deviatie", ffOPTWR },
2139 { efXVG, "-runav", "runaver", ffOPTWR },
2140 { efXVG, "-px", "pullx", ffOPTWR },
2141 { efXVG, "-pf", "pullf", ffOPTWR },
2142 { efXVG, "-ro", "rotation", ffOPTWR },
2143 { efLOG, "-ra", "rotangles", ffOPTWR },
2144 { efLOG, "-rs", "rotslabs", ffOPTWR },
2145 { efLOG, "-rt", "rottorque", ffOPTWR },
2146 { efMTX, "-mtx", "nm", ffOPTWR },
2147 { efNDX, "-dn", "dipole", ffOPTWR },
2148 /* Output files that are deleted after each benchmark run */
2149 { efTRN, "-bo", "bench", ffWRITE },
2150 { efXTC, "-bx", "bench", ffWRITE },
2151 { efCPT, "-bcpo", "bench", ffWRITE },
2152 { efSTO, "-bc", "bench", ffWRITE },
2153 { efEDR, "-be", "bench", ffWRITE },
2154 { efLOG, "-bg", "bench", ffWRITE },
2155 { efXVG, "-beo", "benchedo", ffOPTWR },
2156 { efXVG, "-bdhdl", "benchdhdl", ffOPTWR },
2157 { efXVG, "-bfield", "benchfld", ffOPTWR },
2158 { efXVG, "-btpi", "benchtpi", ffOPTWR },
2159 { efXVG, "-btpid", "benchtpid", ffOPTWR },
2160 { efGCT, "-bjo", "bench", ffOPTWR },
2161 { efXVG, "-bffout", "benchgct", ffOPTWR },
2162 { efXVG, "-bdevout", "benchdev", ffOPTWR },
2163 { efXVG, "-brunav", "benchrnav", ffOPTWR },
2164 { efXVG, "-bpx", "benchpx", ffOPTWR },
2165 { efXVG, "-bpf", "benchpf", ffOPTWR },
2166 { efXVG, "-bro", "benchrot", ffOPTWR },
2167 { efLOG, "-bra", "benchrota", ffOPTWR },
2168 { efLOG, "-brs", "benchrots", ffOPTWR },
2169 { efLOG, "-brt", "benchrott", ffOPTWR },
2170 { efMTX, "-bmtx", "benchn", ffOPTWR },
2171 { efNDX, "-bdn", "bench", ffOPTWR }
2174 gmx_bool bThreads = FALSE;
2178 const char *procstring[] =
2179 { NULL, "-np", "-n", "none", NULL };
2180 const char *npmevalues_opt[] =
2181 { NULL, "auto", "all", "subset", NULL };
2183 gmx_bool bAppendFiles = TRUE;
2184 gmx_bool bKeepAndNumCPT = FALSE;
2185 gmx_bool bResetCountersHalfWay = FALSE;
2186 gmx_bool bBenchmark = TRUE;
2188 output_env_t oenv = NULL;
2191 /***********************/
2192 /* g_tune_pme options: */
2193 /***********************/
2194 { "-np", FALSE, etINT, {&nnodes},
2195 "Number of nodes to run the tests on (must be > 2 for separate PME nodes)" },
2196 { "-npstring", FALSE, etENUM, {procstring},
2197 "Specify the number of processors to [TT]$MPIRUN[tt] using this string"},
2198 { "-ntmpi", FALSE, etINT, {&nthreads},
2199 "Number of MPI-threads to run the tests on (turns MPI & mpirun off)"},
2200 { "-r", FALSE, etINT, {&repeats},
2201 "Repeat each test this often" },
2202 { "-max", FALSE, etREAL, {&maxPMEfraction},
2203 "Max fraction of PME nodes to test with" },
2204 { "-min", FALSE, etREAL, {&minPMEfraction},
2205 "Min fraction of PME nodes to test with" },
2206 { "-npme", FALSE, etENUM, {npmevalues_opt},
2207 "Within -min and -max, benchmark all possible values for [TT]-npme[tt], or just a reasonable subset. "
2208 "Auto neglects -min and -max and chooses reasonable values around a guess for npme derived from the .tpr"},
2209 { "-fix", FALSE, etINT, {&npme_fixed},
2210 "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."},
2211 { "-rmax", FALSE, etREAL, {&rmax},
2212 "If >0, maximal rcoulomb for -ntpr>1 (rcoulomb upscaling results in fourier grid downscaling)" },
2213 { "-rmin", FALSE, etREAL, {&rmin},
2214 "If >0, minimal rcoulomb for -ntpr>1" },
2215 { "-scalevdw", FALSE, etBOOL, {&bScaleRvdw},
2216 "Scale rvdw along with rcoulomb"},
2217 { "-ntpr", FALSE, etINT, {&ntprs},
2218 "Number of [TT].tpr[tt] files to benchmark. Create this many files with different rcoulomb scaling factors depending on -rmin and -rmax. "
2219 "If < 1, automatically choose the number of [TT].tpr[tt] files to test" },
2220 { "-steps", FALSE, etGMX_LARGE_INT, {&bench_nsteps},
2221 "Take timings for this many steps in the benchmark runs" },
2222 { "-resetstep", FALSE, etINT, {&presteps},
2223 "Let dlb equilibrate this many steps before timings are taken (reset cycle counters after this many steps)" },
2224 { "-simsteps", FALSE, etGMX_LARGE_INT, {&new_sim_nsteps},
2225 "If non-negative, perform this many steps in the real run (overwrites nsteps from [TT].tpr[tt], add [TT].cpt[tt] steps)" },
2226 { "-launch", FALSE, etBOOL, {&bLaunch},
2227 "Launch the real simulation after optimization" },
2228 { "-bench", FALSE, etBOOL, {&bBenchmark},
2229 "Run the benchmarks or just create the input [TT].tpr[tt] files?" },
2230 /******************/
2231 /* mdrun options: */
2232 /******************/
2233 /* We let g_tune_pme parse and understand these options, because we need to
2234 * prevent that they appear on the mdrun command line for the benchmarks */
2235 { "-append", FALSE, etBOOL, {&bAppendFiles},
2236 "Append to previous output files when continuing from checkpoint instead of adding the simulation part number to all file names (for launch only)" },
2237 { "-cpnum", FALSE, etBOOL, {&bKeepAndNumCPT},
2238 "Keep and number checkpoint files (launch only)" },
2239 { "-resethway", FALSE, etBOOL, {&bResetCountersHalfWay},
2240 "HIDDENReset the cycle counters after half the number of steps or halfway [TT]-maxh[tt] (launch only)" }
2243 #define NFILE asize(fnm)
2245 seconds = gettime();
2247 if (!parse_common_args(&argc, argv, PCA_NOEXIT_ON_ARGS,
2248 NFILE, fnm, asize(pa), pa, asize(desc), desc,
2254 /* Store the remaining unparsed command line entries in a string which
2255 * is then attached to the mdrun command line */
2257 ExtraArgs[0] = '\0';
2258 for (i = 1; i < argc; i++) /* argc will now be 1 if everything was understood */
2260 add_to_string(&ExtraArgs, argv[i]);
2261 add_to_string(&ExtraArgs, " ");
2264 if (opt2parg_bSet("-ntmpi", asize(pa), pa))
2267 if (opt2parg_bSet("-npstring", asize(pa), pa))
2269 fprintf(stderr, "WARNING: -npstring has no effect when using threads.\n");
2274 gmx_fatal(FARGS, "Can't run multi-threaded MPI simulation yet!");
2276 /* and now we just set this; a bit of an ugly hack*/
2279 /* Check for PME:PP ratio and whether tpr triggers additional output files */
2280 guessPMEratio = inspect_tpr(NFILE, fnm, &rcoulomb);
2282 /* Automatically set -beo options if -eo is set etc. */
2283 couple_files_options(NFILE, fnm);
2285 /* Construct the command line arguments for benchmark runs
2286 * as well as for the simulation run */
2289 sprintf(bbuf, " -ntmpi %d ", nthreads);
2293 /* This string will be used for MPI runs and will appear after the
2294 * mpirun command. */
2295 if (strcmp(procstring[0], "none") != 0)
2297 sprintf(bbuf, " %s %d ", procstring[0], nnodes);
2307 create_command_line_snippets(bAppendFiles, bKeepAndNumCPT, bResetCountersHalfWay, presteps,
2308 NFILE, fnm, &cmd_args_bench, &cmd_args_launch, ExtraArgs);
2310 /* Read in checkpoint file if requested */
2312 if (opt2bSet("-cpi", NFILE, fnm))
2315 cr->duty = DUTY_PP; /* makes the following routine happy */
2316 read_checkpoint_simulation_part(opt2fn("-cpi", NFILE, fnm),
2317 &sim_part, &cpt_steps, cr,
2318 FALSE, NFILE, fnm, NULL, NULL);
2321 /* sim_part will now be 1 if no checkpoint file was found */
2324 gmx_fatal(FARGS, "Checkpoint file %s not found!", opt2fn("-cpi", NFILE, fnm));
2328 /* Open performance output file and write header info */
2329 fp = ffopen(opt2fn("-p", NFILE, fnm), "w");
2331 /* Make a quick consistency check of command line parameters */
2332 check_input(nnodes, repeats, &ntprs, &rmin, rcoulomb, &rmax,
2333 maxPMEfraction, minPMEfraction, npme_fixed,
2334 bench_nsteps, fnm, NFILE, sim_part, presteps,
2337 /* Determine the maximum and minimum number of PME nodes to test,
2338 * the actual list of settings is build in do_the_tests(). */
2339 if ((nnodes > 2) && (npme_fixed < -1))
2341 if (0 == strcmp(npmevalues_opt[0], "auto"))
2343 /* Determine the npme range automatically based on the PME:PP load guess */
2344 if (guessPMEratio > 1.0)
2346 /* More PME than PP work, probably we do not need separate PME nodes at all! */
2347 maxPMEnodes = nnodes/2;
2348 minPMEnodes = nnodes/2;
2352 /* PME : PP load is in the range 0..1, let's test around the guess */
2353 guessPMEnodes = nnodes/(1.0 + 1.0/guessPMEratio);
2354 minPMEnodes = floor(0.7*guessPMEnodes);
2355 maxPMEnodes = ceil(1.6*guessPMEnodes);
2356 maxPMEnodes = min(maxPMEnodes, nnodes/2);
2361 /* Determine the npme range based on user input */
2362 maxPMEnodes = floor(maxPMEfraction*nnodes);
2363 minPMEnodes = max(floor(minPMEfraction*nnodes), 0);
2364 fprintf(stdout, "Will try runs with %d ", minPMEnodes);
2365 if (maxPMEnodes != minPMEnodes)
2367 fprintf(stdout, "- %d ", maxPMEnodes);
2369 fprintf(stdout, "PME-only nodes.\n Note that the automatic number of PME-only nodes and no separate PME nodes are always tested.\n");
2378 /* Get the commands we need to set up the runs from environment variables */
2379 get_program_paths(bThreads, &cmd_mpirun, cmd_np, &cmd_mdrun, repeats);
2380 if (bBenchmark && repeats > 0)
2382 check_mdrun_works(bThreads, cmd_mpirun, cmd_np, cmd_mdrun);
2385 /* Print some header info to file */
2387 fprintf(fp, "\n P E R F O R M A N C E R E S U L T S\n");
2389 fprintf(fp, "%s for Gromacs %s\n", ShortProgram(), GromacsVersion());
2392 fprintf(fp, "Number of nodes : %d\n", nnodes);
2393 fprintf(fp, "The mpirun command is : %s\n", cmd_mpirun);
2394 if (strcmp(procstring[0], "none") != 0)
2396 fprintf(fp, "Passing # of nodes via : %s\n", procstring[0]);
2400 fprintf(fp, "Not setting number of nodes in system call\n");
2405 fprintf(fp, "Number of threads : %d\n", nnodes);
2408 fprintf(fp, "The mdrun command is : %s\n", cmd_mdrun);
2409 fprintf(fp, "mdrun args benchmarks : %s\n", cmd_args_bench);
2410 fprintf(fp, "Benchmark steps : ");
2411 fprintf(fp, gmx_large_int_pfmt, bench_nsteps);
2413 fprintf(fp, "dlb equilibration steps : %d\n", presteps);
2416 fprintf(fp, "Checkpoint time step : ");
2417 fprintf(fp, gmx_large_int_pfmt, cpt_steps);
2420 fprintf(fp, "mdrun args at launchtime: %s\n", cmd_args_launch);
2422 if (new_sim_nsteps >= 0)
2425 fprintf(stderr, "Note: Simulation input file %s will have ", opt2fn("-so", NFILE, fnm));
2426 fprintf(stderr, gmx_large_int_pfmt, new_sim_nsteps+cpt_steps);
2427 fprintf(stderr, " steps.\n");
2428 fprintf(fp, "Simulation steps : ");
2429 fprintf(fp, gmx_large_int_pfmt, new_sim_nsteps);
2434 fprintf(fp, "Repeats for each test : %d\n", repeats);
2437 if (npme_fixed >= -1)
2439 fprintf(fp, "Fixing -npme at : %d\n", npme_fixed);
2442 fprintf(fp, "Input file : %s\n", opt2fn("-s", NFILE, fnm));
2443 fprintf(fp, " PME/PP load estimate : %g\n", guessPMEratio);
2445 /* Allocate memory for the inputinfo struct: */
2447 info->nr_inputfiles = ntprs;
2448 for (i = 0; i < ntprs; i++)
2450 snew(info->rcoulomb, ntprs);
2451 snew(info->rvdw, ntprs);
2452 snew(info->rlist, ntprs);
2453 snew(info->rlistlong, ntprs);
2454 snew(info->nkx, ntprs);
2455 snew(info->nky, ntprs);
2456 snew(info->nkz, ntprs);
2457 snew(info->fsx, ntprs);
2458 snew(info->fsy, ntprs);
2459 snew(info->fsz, ntprs);
2461 /* Make alternative tpr files to test: */
2462 snew(tpr_names, ntprs);
2463 for (i = 0; i < ntprs; i++)
2465 snew(tpr_names[i], STRLEN);
2468 /* It can be that ntprs is reduced by make_benchmark_tprs if not enough
2469 * different grids could be found. */
2470 make_benchmark_tprs(opt2fn("-s", NFILE, fnm), tpr_names, bench_nsteps+presteps,
2471 cpt_steps, rmin, rmax, bScaleRvdw, &ntprs, info, fp);
2473 /********************************************************************************/
2474 /* Main loop over all scenarios we need to test: tpr files, PME nodes, repeats */
2475 /********************************************************************************/
2476 snew(perfdata, ntprs);
2479 do_the_tests(fp, tpr_names, maxPMEnodes, minPMEnodes, npme_fixed, npmevalues_opt[0], perfdata, &pmeentries,
2480 repeats, nnodes, ntprs, bThreads, cmd_mpirun, cmd_np, cmd_mdrun,
2481 cmd_args_bench, fnm, NFILE, presteps, cpt_steps);
2483 fprintf(fp, "\nTuning took%8.1f minutes.\n", (gettime()-seconds)/60.0);
2485 /* Analyse the results and give a suggestion for optimal settings: */
2486 bKeepTPR = analyze_data(fp, opt2fn("-p", NFILE, fnm), perfdata, nnodes, ntprs, pmeentries,
2487 repeats, info, &best_tpr, &best_npme);
2489 /* Take the best-performing tpr file and enlarge nsteps to original value */
2490 if (bKeepTPR && !bOverwrite)
2492 simulation_tpr = opt2fn("-s", NFILE, fnm);
2496 simulation_tpr = opt2fn("-so", NFILE, fnm);
2497 modify_PMEsettings(bOverwrite ? (new_sim_nsteps+cpt_steps) : info->orig_sim_steps,
2498 info->orig_init_step, tpr_names[best_tpr], simulation_tpr);
2501 /* Let's get rid of the temporary benchmark input files */
2502 for (i = 0; i < ntprs; i++)
2504 fprintf(stdout, "Deleting temporary benchmark input file %s\n", tpr_names[i]);
2505 remove(tpr_names[i]);
2508 /* Now start the real simulation if the user requested it ... */
2509 launch_simulation(bLaunch, fp, bThreads, cmd_mpirun, cmd_np, cmd_mdrun,
2510 cmd_args_launch, simulation_tpr, best_npme);
2514 /* ... or simply print the performance results to screen: */
2517 finalize(opt2fn("-p", NFILE, fnm));