3 * This source code is part of
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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"
63 /* Enum for situations that can occur during log file parsing, the
64 * corresponding string entries can be found in do_the_tests() in
65 * const char* ParseLog[] */
71 eParselogResetProblem,
82 int nPMEnodes; /* number of PME-only nodes used in this test */
83 int nx, ny, nz; /* DD grid */
84 int guessPME; /* if nPMEnodes == -1, this is the guessed number of PME nodes */
85 double *Gcycles; /* This can contain more than one value if doing multiple tests */
89 float *PME_f_load; /* PME mesh/force load average*/
90 float PME_f_load_Av; /* Average average ;) ... */
91 char *mdrun_cmd_line; /* Mdrun command line used for this test */
97 int nr_inputfiles; /* The number of tpr and mdp input files */
98 gmx_large_int_t orig_sim_steps; /* Number of steps to be done in the real simulation */
99 gmx_large_int_t orig_init_step; /* Init step for the real simulation */
100 real *rcoulomb; /* The coulomb radii [0...nr_inputfiles] */
101 real *rvdw; /* The vdW radii */
102 real *rlist; /* Neighbourlist cutoff radius */
104 int *nkx, *nky, *nkz;
105 real *fsx, *fsy, *fsz; /* Fourierspacing in x,y,z dimension */
109 static void sep_line(FILE *fp)
111 fprintf(fp, "\n------------------------------------------------------------\n");
115 /* Wrapper for system calls */
116 static int gmx_system_call(char *command)
119 gmx_fatal(FARGS,"No calls to system(3) supported on this platform. Attempted to call:\n'%s'\n",command);
121 return ( system(command) );
126 /* Check if string starts with substring */
127 static gmx_bool str_starts(const char *string, const char *substring)
129 return ( strncmp(string, substring, strlen(substring)) == 0);
133 static void cleandata(t_perf *perfdata, int test_nr)
135 perfdata->Gcycles[test_nr] = 0.0;
136 perfdata->ns_per_day[test_nr] = 0.0;
137 perfdata->PME_f_load[test_nr] = 0.0;
143 static gmx_bool is_equal(real a, real b)
145 real diff, eps=1.0e-7;
150 if (diff < 0.0) diff = -diff;
159 static void finalize(const char *fn_out)
165 fp = fopen(fn_out,"r");
166 fprintf(stdout,"\n\n");
168 while( fgets(buf,STRLEN-1,fp) != NULL )
170 fprintf(stdout,"%s",buf);
173 fprintf(stdout,"\n\n");
177 enum {eFoundNothing, eFoundDDStr, eFoundAccountingStr, eFoundCycleStr};
179 static int parse_logfile(const char *logfile, const char *errfile,
180 t_perf *perfdata, int test_nr, int presteps, gmx_large_int_t cpt_steps,
184 char line[STRLEN], dumstring[STRLEN], dumstring2[STRLEN];
185 const char matchstrdd[]="Domain decomposition grid";
186 const char matchstrcr[]="resetting all time and cycle counters";
187 const char matchstrbal[]="Average PME mesh/force load:";
188 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";
189 const char errSIG[]="signal, stopping at the next";
192 float dum1,dum2,dum3,dum4;
195 gmx_large_int_t resetsteps=-1;
196 gmx_bool bFoundResetStr = FALSE;
197 gmx_bool bResetChecked = FALSE;
200 if (!gmx_fexist(logfile))
202 fprintf(stderr, "WARNING: Could not find logfile %s.\n", logfile);
203 cleandata(perfdata, test_nr);
204 return eParselogNotFound;
207 fp = fopen(logfile, "r");
208 perfdata->PME_f_load[test_nr] = -1.0;
209 perfdata->guessPME = -1;
211 iFound = eFoundNothing;
213 iFound = eFoundDDStr; /* Skip some case statements */
215 while (fgets(line, STRLEN, fp) != NULL)
217 /* Remove leading spaces */
220 /* Check for TERM and INT signals from user: */
221 if ( strstr(line, errSIG) != NULL )
224 cleandata(perfdata, test_nr);
225 return eParselogTerm;
228 /* Check whether cycle resetting worked */
229 if (presteps > 0 && !bFoundResetStr)
231 if (strstr(line, matchstrcr) != NULL)
233 sprintf(dumstring, "step %s", gmx_large_int_pfmt);
234 sscanf(line, dumstring, &resetsteps);
235 bFoundResetStr = TRUE;
236 if (resetsteps == presteps+cpt_steps)
238 bResetChecked = TRUE;
242 sprintf(dumstring , gmx_large_int_pfmt, resetsteps);
243 sprintf(dumstring2, gmx_large_int_pfmt, presteps+cpt_steps);
244 fprintf(stderr, "WARNING: Time step counters were reset at step %s,\n"
245 " though they were supposed to be reset at step %s!\n",
246 dumstring, dumstring2);
251 /* Look for strings that appear in a certain order in the log file: */
255 /* Look for domain decomp grid and separate PME nodes: */
256 if (str_starts(line, matchstrdd))
258 sscanf(line, "Domain decomposition grid %d x %d x %d, separate PME nodes %d",
259 &(perfdata->nx), &(perfdata->ny), &(perfdata->nz), &npme);
260 if (perfdata->nPMEnodes == -1)
261 perfdata->guessPME = npme;
262 else if (perfdata->nPMEnodes != npme)
263 gmx_fatal(FARGS, "PME nodes from command line and output file are not identical");
264 iFound = eFoundDDStr;
266 /* Catch a few errors that might have occured: */
267 else if (str_starts(line, "There is no domain decomposition for"))
270 return eParselogNoDDGrid;
272 else if (str_starts(line, "reading tpx file"))
275 return eParselogTPXVersion;
277 else if (str_starts(line, "The -dd or -npme option request a parallel simulation"))
280 return eParselogNotParallel;
284 /* Look for PME mesh/force balance (not necessarily present, though) */
285 if (str_starts(line, matchstrbal))
286 sscanf(&line[strlen(matchstrbal)], "%f", &(perfdata->PME_f_load[test_nr]));
287 /* Look for matchstring */
288 if (str_starts(line, matchstring))
289 iFound = eFoundAccountingStr;
291 case eFoundAccountingStr:
292 /* Already found matchstring - look for cycle data */
293 if (str_starts(line, "Total "))
295 sscanf(line,"Total %d %lf",&procs,&(perfdata->Gcycles[test_nr]));
296 iFound = eFoundCycleStr;
300 /* Already found cycle data - look for remaining performance info and return */
301 if (str_starts(line, "Performance:"))
303 ndum = sscanf(line,"%s %f %f %f %f", dumstring, &dum1, &dum2, &dum3, &dum4);
304 /* (ns/day) is the second last entry, depending on whether GMX_DETAILED_PERF_STATS was set in print_perf(), nrnb.c */
305 perfdata->ns_per_day[test_nr] = (ndum==5)? dum3 : dum1;
307 if (bResetChecked || presteps == 0)
310 return eParselogResetProblem;
316 /* Close the log file */
319 /* Check why there is no performance data in the log file.
320 * Did a fatal errors occur? */
321 if (gmx_fexist(errfile))
323 fp = fopen(errfile, "r");
324 while (fgets(line, STRLEN, fp) != NULL)
326 if ( str_starts(line, "Fatal error:") )
328 if (fgets(line, STRLEN, fp) != NULL)
329 fprintf(stderr, "\nWARNING: An error occured during this benchmark:\n"
332 cleandata(perfdata, test_nr);
333 return eParselogFatal;
340 fprintf(stderr, "WARNING: Could not find stderr file %s.\n", errfile);
343 /* Giving up ... we could not find out why there is no performance data in
345 fprintf(stdout, "No performance data in log file.\n");
346 cleandata(perfdata, test_nr);
348 return eParselogNoPerfData;
352 static gmx_bool analyze_data(
361 int *index_tpr, /* OUT: Nr of mdp file with best settings */
362 int *npme_optimal) /* OUT: Optimal number of PME nodes */
365 int line=0, line_win=-1;
366 int k_win=-1, i_win=-1, winPME;
367 double s=0.0; /* standard deviation */
370 char str_PME_f_load[13];
371 gmx_bool bCanUseOrigTPR;
372 gmx_bool bRefinedCoul, bRefinedVdW, bRefinedGrid;
378 fprintf(fp, "Summary of successful runs:\n");
379 fprintf(fp, "Line tpr PME nodes Gcycles Av. Std.dev. ns/day PME/f");
381 fprintf(fp, " DD grid");
386 for (k=0; k<ntprs; k++)
388 for (i=0; i<ntests; i++)
390 /* Select the right dataset: */
391 pd = &(perfdata[k][i]);
393 pd->Gcycles_Av = 0.0;
394 pd->PME_f_load_Av = 0.0;
395 pd->ns_per_day_Av = 0.0;
397 if (pd->nPMEnodes == -1)
398 sprintf(strbuf, "(%3d)", pd->guessPME);
400 sprintf(strbuf, " ");
402 /* Get the average run time of a setting */
403 for (j=0; j<nrepeats; j++)
405 pd->Gcycles_Av += pd->Gcycles[j];
406 pd->PME_f_load_Av += pd->PME_f_load[j];
408 pd->Gcycles_Av /= nrepeats;
409 pd->PME_f_load_Av /= nrepeats;
411 for (j=0; j<nrepeats; j++)
413 if (pd->ns_per_day[j] > 0.0)
414 pd->ns_per_day_Av += pd->ns_per_day[j];
417 /* Somehow the performance number was not aquired for this run,
418 * therefor set the average to some negative value: */
419 pd->ns_per_day_Av = -1.0f*nrepeats;
423 pd->ns_per_day_Av /= nrepeats;
426 if (pd->PME_f_load_Av > 0.0)
427 sprintf(str_PME_f_load, "%12.3f", pd->PME_f_load_Av);
429 sprintf(str_PME_f_load, "%s", " - ");
432 /* We assume we had a successful run if both averages are positive */
433 if (pd->Gcycles_Av > 0.0 && pd->ns_per_day_Av > 0.0)
435 /* Output statistics if repeats were done */
438 /* Calculate the standard deviation */
440 for (j=0; j<nrepeats; j++)
441 s += pow( pd->Gcycles[j] - pd->Gcycles_Av, 2 );
445 fprintf(fp, "%4d %3d %4d%s %12.3f %12.3f %12.3f %s",
446 line, k, pd->nPMEnodes, strbuf, pd->Gcycles_Av, s,
447 pd->ns_per_day_Av, str_PME_f_load);
449 fprintf(fp, " %3d %3d %3d", pd->nx, pd->ny, pd->nz);
452 /* Store the index of the best run found so far in 'winner': */
453 if ( (k_win == -1) || (pd->Gcycles_Av < perfdata[k_win][i_win].Gcycles_Av) )
465 gmx_fatal(FARGS, "None of the runs was successful! Check %s for problems.", fn);
469 winPME = perfdata[k_win][i_win].nPMEnodes;
473 /* We stuck to a fixed number of PME-only nodes */
474 sprintf(strbuf, "settings No. %d", k_win);
478 /* We have optimized the number of PME-only nodes */
480 sprintf(strbuf, "%s", "the automatic number of PME nodes");
482 sprintf(strbuf, "%d PME nodes", winPME);
484 fprintf(fp, "Best performance was achieved with %s", strbuf);
485 if ((nrepeats > 1) && (ntests > 1))
486 fprintf(fp, " (see line %d)", line_win);
489 /* Only mention settings if they were modified: */
490 bRefinedCoul = !is_equal(info->rcoulomb[k_win], info->rcoulomb[0]);
491 bRefinedVdW = !is_equal(info->rvdw[k_win] , info->rvdw[0] );
492 bRefinedGrid = !(info->nkx[k_win] == info->nkx[0] &&
493 info->nky[k_win] == info->nky[0] &&
494 info->nkz[k_win] == info->nkz[0]);
496 if (bRefinedCoul || bRefinedVdW || bRefinedGrid)
498 fprintf(fp, "Optimized PME settings:\n");
499 bCanUseOrigTPR = FALSE;
503 bCanUseOrigTPR = TRUE;
507 fprintf(fp, " New Coulomb radius: %f nm (was %f nm)\n", info->rcoulomb[k_win], info->rcoulomb[0]);
510 fprintf(fp, " New Van der Waals radius: %f nm (was %f nm)\n", info->rvdw[k_win], info->rvdw[0]);
513 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],
514 info->nkx[0], info->nky[0], info->nkz[0]);
516 if (bCanUseOrigTPR && ntprs > 1)
517 fprintf(fp, "and original PME settings.\n");
521 /* Return the index of the mdp file that showed the highest performance
522 * and the optimal number of PME nodes */
524 *npme_optimal = winPME;
526 return bCanUseOrigTPR;
530 /* Get the commands we need to set up the runs from environment variables */
531 static void get_program_paths(gmx_bool bThreads, char *cmd_mpirun[], char cmd_np[],
532 char *cmd_mdrun[], int repeats)
539 const char def_mpirun[] = "mpirun";
540 const char def_mdrun[] = "mdrun";
541 const char filename[] = "benchtest.log";
542 const char match_mpi[] = "NNODES=";
543 const char match_mdrun[]= "Program: ";
544 const char empty_mpirun[] = "";
545 gmx_bool bMdrun = FALSE;
546 gmx_bool bMPI = FALSE;
549 /* Get the commands we need to set up the runs from environment variables */
552 if ( (cp = getenv("MPIRUN")) != NULL)
553 *cmd_mpirun = strdup(cp);
555 *cmd_mpirun = strdup(def_mpirun);
559 *cmd_mpirun = strdup(empty_mpirun);
562 if ( (cp = getenv("MDRUN" )) != NULL )
563 *cmd_mdrun = strdup(cp);
565 *cmd_mdrun = strdup(def_mdrun);
568 /* If no simulations have to be performed, we are done here */
572 /* Run a small test to see whether mpirun + mdrun work */
573 fprintf(stdout, "Making sure that mdrun can be executed. ");
576 snew(command, strlen(*cmd_mdrun) + strlen(cmd_np) + strlen(filename) + 50);
577 sprintf(command, "%s%s-version -maxh 0.001 1> %s 2>&1", *cmd_mdrun, cmd_np, filename);
581 snew(command, strlen(*cmd_mpirun) + strlen(cmd_np) + strlen(*cmd_mdrun) + strlen(filename) + 50);
582 sprintf(command, "%s%s%s -version -maxh 0.001 1> %s 2>&1", *cmd_mpirun, cmd_np, *cmd_mdrun, filename);
584 fprintf(stdout, "Trying '%s' ... ", command);
585 make_backup(filename);
586 gmx_system_call(command);
588 /* Check if we find the characteristic string in the output: */
589 if (!gmx_fexist(filename))
590 gmx_fatal(FARGS, "Output from test run could not be found.");
592 fp = fopen(filename, "r");
593 /* We need to scan the whole output file, since sometimes the queuing system
594 * also writes stuff to stdout/err */
597 cp2=fgets(line, STRLEN, fp);
600 if ( str_starts(line, match_mdrun) )
602 if ( str_starts(line, match_mpi) )
612 gmx_fatal(FARGS, "Need a threaded version of mdrun. This one\n"
614 "seems to have been compiled with MPI instead.",
622 gmx_fatal(FARGS, "Need an MPI-enabled version of mdrun. This one\n"
624 "seems to have been compiled without MPI support.",
631 gmx_fatal(FARGS, "Cannot execute mdrun. Please check %s for problems!",
635 fprintf(stdout, "passed.\n");
643 static void launch_simulation(
644 gmx_bool bLaunch, /* Should the simulation be launched? */
645 FILE *fp, /* General log file */
646 gmx_bool bThreads, /* whether to use threads */
647 char *cmd_mpirun, /* Command for mpirun */
648 char *cmd_np, /* Switch for -np or -nt or empty */
649 char *cmd_mdrun, /* Command for mdrun */
650 char *args_for_mdrun, /* Arguments for mdrun */
651 const char *simulation_tpr, /* This tpr will be simulated */
652 int nnodes, /* Number of nodes to run on */
653 int nPMEnodes) /* Number of PME nodes to use */
658 /* Make enough space for the system call command,
659 * (100 extra chars for -npme ... etc. options should suffice): */
660 snew(command, strlen(cmd_mpirun)+strlen(cmd_mdrun)+strlen(cmd_np)+strlen(args_for_mdrun)+strlen(simulation_tpr)+100);
662 /* Note that the -passall options requires args_for_mdrun to be at the end
663 * of the command line string */
666 sprintf(command, "%s%s-npme %d -s %s %s",
667 cmd_mdrun, cmd_np, nPMEnodes, simulation_tpr, args_for_mdrun);
671 sprintf(command, "%s%s%s -npme %d -s %s %s",
672 cmd_mpirun, cmd_np, cmd_mdrun, nPMEnodes, simulation_tpr, args_for_mdrun);
675 fprintf(fp, "%s this command line to launch the simulation:\n\n%s", bLaunch? "Using":"Please use", command);
679 /* Now the real thing! */
682 fprintf(stdout, "\nLaunching simulation with best parameters now.\nExecuting '%s'", command);
685 gmx_system_call(command);
690 static void modify_PMEsettings(
691 gmx_large_int_t simsteps, /* Set this value as number of time steps */
692 gmx_large_int_t init_step, /* Set this value as init_step */
693 const char *fn_best_tpr, /* tpr file with the best performance */
694 const char *fn_sim_tpr) /* name of tpr file to be launched */
702 read_tpx_state(fn_best_tpr,ir,&state,NULL,&mtop);
704 /* Reset nsteps and init_step to the value of the input .tpr file */
705 ir->nsteps = simsteps;
706 ir->init_step = init_step;
708 /* Write the tpr file which will be launched */
709 sprintf(buf, "Writing optimized simulation file %s with nsteps=%s.\n", fn_sim_tpr, gmx_large_int_pfmt);
710 fprintf(stdout,buf,ir->nsteps);
712 write_tpx_state(fn_sim_tpr,ir,&state,&mtop);
718 #define EPME_SWITCHED(e) ((e) == eelPMESWITCH || (e) == eelPMEUSERSWITCH)
720 /* Make additional TPR files with more computational load for the
721 * direct space processors: */
722 static void make_benchmark_tprs(
723 const char *fn_sim_tpr, /* READ : User-provided tpr file */
724 char *fn_bench_tprs[], /* WRITE: Names of benchmark tpr files */
725 gmx_large_int_t benchsteps, /* Number of time steps for benchmark runs */
726 gmx_large_int_t statesteps, /* Step counter in checkpoint file */
727 real rmin, /* Minimal Coulomb radius */
728 real rmax, /* Maximal Coulomb radius */
729 real bScaleRvdw, /* Scale rvdw along with rcoulomb */
730 int *ntprs, /* No. of TPRs to write, each with a different
731 rcoulomb and fourierspacing */
732 t_inputinfo *info, /* Contains information about mdp file options */
733 FILE *fp) /* Write the output here */
739 real nlist_buffer; /* Thickness of the buffer regions for PME-switch potentials */
742 gmx_bool bNote = FALSE;
743 real add; /* Add this to rcoul for the next test */
744 real fac = 1.0; /* Scaling factor for Coulomb radius */
745 real fourierspacing; /* Basic fourierspacing from tpr */
748 sprintf(buf, "Making benchmark tpr file%s with %s time step%s",
749 *ntprs > 1? "s":"", gmx_large_int_pfmt, benchsteps>1?"s":"");
750 fprintf(stdout, buf, benchsteps);
753 sprintf(buf, " (adding %s steps from checkpoint file)", gmx_large_int_pfmt);
754 fprintf(stdout, buf, statesteps);
755 benchsteps += statesteps;
757 fprintf(stdout, ".\n");
761 read_tpx_state(fn_sim_tpr,ir,&state,NULL,&mtop);
763 /* Check if some kind of PME was chosen */
764 if (EEL_PME(ir->coulombtype) == FALSE)
765 gmx_fatal(FARGS, "Can only do optimizations for simulations with %s electrostatics.",
768 /* Check if rcoulomb == rlist, which is necessary for plain PME. */
769 if ( (ir->cutoff_scheme != ecutsVERLET) &&
770 (eelPME == ir->coulombtype) && !(ir->rcoulomb == ir->rlist))
772 gmx_fatal(FARGS, "%s requires rcoulomb (%f) to be equal to rlist (%f).",
773 EELTYPE(eelPME), ir->rcoulomb, ir->rlist);
775 /* For other PME types, rcoulomb is allowed to be smaller than rlist */
776 else if (ir->rcoulomb > ir->rlist)
778 gmx_fatal(FARGS, "%s requires rcoulomb (%f) to be equal to or smaller than rlist (%f)",
779 EELTYPE(ir->coulombtype), ir->rcoulomb, ir->rlist);
782 if (bScaleRvdw && ir->rvdw != ir->rcoulomb)
784 fprintf(stdout,"NOTE: input rvdw != rcoulomb, will not scale rvdw\n");
788 /* Reduce the number of steps for the benchmarks */
789 info->orig_sim_steps = ir->nsteps;
790 ir->nsteps = benchsteps;
791 /* We must not use init_step from the input tpr file for the benchmarks */
792 info->orig_init_step = ir->init_step;
795 /* For PME-switch potentials, keep the radial distance of the buffer region */
796 nlist_buffer = ir->rlist - ir->rcoulomb;
798 /* Determine length of triclinic box vectors */
803 box_size[d] += state.box[d][i]*state.box[d][i];
804 box_size[d] = sqrt(box_size[d]);
807 if (ir->fourier_spacing > 0)
809 info->fsx[0] = ir->fourier_spacing;
810 info->fsy[0] = ir->fourier_spacing;
811 info->fsz[0] = ir->fourier_spacing;
815 /* Reconstruct fourierspacing per dimension from the number of grid points and box size */
816 info->fsx[0] = box_size[XX]/ir->nkx;
817 info->fsy[0] = box_size[YY]/ir->nky;
818 info->fsz[0] = box_size[ZZ]/ir->nkz;
821 /* If no value for the fourierspacing was provided on the command line, we
822 * use the reconstruction from the tpr file */
823 if (ir->fourier_spacing > 0)
825 /* Use the spacing from the tpr */
826 fourierspacing = ir->fourier_spacing;
830 /* Use the maximum observed spacing */
831 fourierspacing = max(max(info->fsx[0],info->fsy[0]),info->fsz[0]);
834 fprintf(stdout, "Calculating PME grid points on the basis of a fourierspacing of %f nm\n", fourierspacing);
836 /* For performance comparisons the number of particles is useful to have */
837 fprintf(fp, " Number of particles : %d\n", mtop.natoms);
839 /* Print information about settings of which some are potentially modified: */
840 fprintf(fp, " Coulomb type : %s\n", EELTYPE(ir->coulombtype));
841 fprintf(fp, " Grid spacing x y z : %f %f %f\n",
842 box_size[XX]/ir->nkx, box_size[YY]/ir->nky, box_size[ZZ]/ir->nkz);
843 fprintf(fp, " Van der Waals type : %s\n", EVDWTYPE(ir->vdwtype));
844 if (EVDW_SWITCHED(ir->vdwtype))
845 fprintf(fp, " rvdw_switch : %f nm\n", ir->rvdw_switch);
846 if (EPME_SWITCHED(ir->coulombtype))
847 fprintf(fp, " rlist : %f nm\n", ir->rlist);
848 if (ir->rlistlong != max_cutoff(ir->rvdw,ir->rcoulomb))
849 fprintf(fp, " rlistlong : %f nm\n", ir->rlistlong);
851 /* Print a descriptive line about the tpr settings tested */
852 fprintf(fp, "\nWill try these real/reciprocal workload settings:\n");
853 fprintf(fp, " No. scaling rcoulomb");
854 fprintf(fp, " nkx nky nkz");
855 fprintf(fp, " spacing");
856 if (evdwCUT == ir->vdwtype)
857 fprintf(fp, " rvdw");
858 if (EPME_SWITCHED(ir->coulombtype))
859 fprintf(fp, " rlist");
860 if ( ir->rlistlong != max_cutoff(ir->rlist,max_cutoff(ir->rvdw,ir->rcoulomb)) )
861 fprintf(fp, " rlistlong");
862 fprintf(fp, " tpr file\n");
864 /* Loop to create the requested number of tpr input files */
865 for (j = 0; j < *ntprs; j++)
867 /* The first .tpr is the provided one, just need to modify nsteps,
868 * so skip the following block */
871 /* Determine which Coulomb radii rc to use in the benchmarks */
872 add = (rmax-rmin)/(*ntprs-1);
873 if (is_equal(rmin,info->rcoulomb[0]))
875 ir->rcoulomb = rmin + j*add;
877 else if (is_equal(rmax,info->rcoulomb[0]))
879 ir->rcoulomb = rmin + (j-1)*add;
883 /* rmin != rcoul != rmax, ergo test between rmin and rmax */
884 add = (rmax-rmin)/(*ntprs-2);
885 ir->rcoulomb = rmin + (j-1)*add;
888 /* Determine the scaling factor fac */
889 fac = ir->rcoulomb/info->rcoulomb[0];
891 /* Scale the Fourier grid spacing */
892 ir->nkx = ir->nky = ir->nkz = 0;
893 calc_grid(NULL,state.box,fourierspacing*fac,&ir->nkx,&ir->nky,&ir->nkz);
895 /* Adjust other radii since various conditions neet to be fulfilled */
896 if (eelPME == ir->coulombtype)
898 /* plain PME, rcoulomb must be equal to rlist */
899 ir->rlist = ir->rcoulomb;
903 /* rlist must be >= rcoulomb, we keep the size of the buffer region */
904 ir->rlist = ir->rcoulomb + nlist_buffer;
907 if (bScaleRvdw && evdwCUT == ir->vdwtype)
909 /* For vdw cutoff, rvdw >= rlist */
910 ir->rvdw = max(info->rvdw[0], ir->rlist);
913 ir->rlistlong = max_cutoff(ir->rlist,max_cutoff(ir->rvdw,ir->rcoulomb));
915 } /* end of "if (j != 0)" */
917 /* for j==0: Save the original settings
918 * for j >0: Save modified radii and Fourier grids */
919 info->rcoulomb[j] = ir->rcoulomb;
920 info->rvdw[j] = ir->rvdw;
921 info->nkx[j] = ir->nkx;
922 info->nky[j] = ir->nky;
923 info->nkz[j] = ir->nkz;
924 info->rlist[j] = ir->rlist;
925 info->rlistlong[j] = ir->rlistlong;
926 info->fsx[j] = fac*fourierspacing;
927 info->fsy[j] = fac*fourierspacing;
928 info->fsz[j] = fac*fourierspacing;
930 /* Write the benchmark tpr file */
931 strncpy(fn_bench_tprs[j],fn_sim_tpr,strlen(fn_sim_tpr)-strlen(".tpr"));
932 sprintf(buf, "_bench%.2d.tpr", j);
933 strcat(fn_bench_tprs[j], buf);
934 fprintf(stdout,"Writing benchmark tpr %s with nsteps=", fn_bench_tprs[j]);
935 fprintf(stdout, gmx_large_int_pfmt, ir->nsteps);
937 fprintf(stdout,", scaling factor %f\n", fac);
939 fprintf(stdout,", unmodified settings\n");
941 write_tpx_state(fn_bench_tprs[j],ir,&state,&mtop);
943 /* Write information about modified tpr settings to log file */
944 fprintf(fp, "%4d%10f%10f", j, fac, ir->rcoulomb);
945 fprintf(fp, "%5d%5d%5d", ir->nkx, ir->nky, ir->nkz);
946 fprintf(fp, " %9f ", info->fsx[j]);
947 if (evdwCUT == ir->vdwtype)
948 fprintf(fp, "%10f", ir->rvdw);
949 if (EPME_SWITCHED(ir->coulombtype))
950 fprintf(fp, "%10f", ir->rlist);
951 if ( info->rlistlong[0] != max_cutoff(info->rlist[0],max_cutoff(info->rvdw[0],info->rcoulomb[0])) )
952 fprintf(fp, "%10f", ir->rlistlong);
953 fprintf(fp, " %-14s\n",fn_bench_tprs[j]);
955 /* Make it clear to the user that some additional settings were modified */
956 if ( !is_equal(ir->rvdw , info->rvdw[0])
957 || !is_equal(ir->rlistlong, info->rlistlong[0]) )
963 fprintf(fp, "\nNote that in addition to the Coulomb radius and the Fourier grid\n"
964 "other input settings were also changed (see table above).\n"
965 "Please check if the modified settings are appropriate.\n");
972 /* Rename the files we want to keep to some meaningful filename and
974 static void cleanup(const t_filenm *fnm, int nfile, int k, int nnodes,
975 int nPMEnodes, int nr, gmx_bool bKeepStderr)
977 char numstring[STRLEN];
978 char newfilename[STRLEN];
984 fprintf(stdout, "Cleaning up, deleting benchmark temp files ...\n");
986 for (i=0; i<nfile; i++)
988 opt = (char *)fnm[i].opt;
989 if ( strcmp(opt, "-p") == 0 )
991 /* do nothing; keep this file */
994 else if (strcmp(opt, "-bg") == 0)
996 /* Give the log file a nice name so one can later see which parameters were used */
999 sprintf(numstring, "_%d", nr);
1000 sprintf(newfilename, "%s_no%d_np%d_npme%d%s", opt2fn("-bg",nfile,fnm), k, nnodes, nPMEnodes, numstring);
1001 if (gmx_fexist(opt2fn("-bg",nfile,fnm)))
1003 fprintf(stdout, "renaming log file to %s\n", newfilename);
1004 make_backup(newfilename);
1005 rename(opt2fn("-bg",nfile,fnm), newfilename);
1008 else if (strcmp(opt, "-err") == 0)
1010 /* This file contains the output of stderr. We want to keep it in
1011 * cases where there have been problems. */
1012 fn = opt2fn(opt, nfile, fnm);
1013 numstring[0] = '\0';
1015 sprintf(numstring, "_%d", nr);
1016 sprintf(newfilename, "%s_no%d_np%d_npme%d%s", fn, k, nnodes, nPMEnodes, numstring);
1021 fprintf(stdout, "Saving stderr output in %s\n", newfilename);
1022 make_backup(newfilename);
1023 rename(fn, newfilename);
1027 fprintf(stdout, "Deleting %s\n", fn);
1032 /* Delete the files which are created for each benchmark run: (options -b*) */
1033 else if ( (0 == strncmp(opt, "-b", 2)) && (opt2bSet(opt,nfile,fnm) || !is_optional(&fnm[i])) )
1035 fn = opt2fn(opt, nfile, fnm);
1038 fprintf(stdout, "Deleting %s\n", fn);
1046 /* Returns the largest common factor of n1 and n2 */
1047 static int largest_common_factor(int n1, int n2)
1052 for (factor=nmax; factor > 0; factor--)
1054 if ( 0==(n1 % factor) && 0==(n2 % factor) )
1059 return 0; /* one for the compiler */
1062 enum {eNpmeAuto, eNpmeAll, eNpmeReduced, eNpmeSubset, eNpmeNr};
1064 /* Create a list of numbers of PME nodes to test */
1065 static void make_npme_list(
1066 const char *npmevalues_opt, /* Make a complete list with all
1067 * possibilities or a short list that keeps only
1068 * reasonable numbers of PME nodes */
1069 int *nentries, /* Number of entries we put in the nPMEnodes list */
1070 int *nPMEnodes[], /* Each entry contains the value for -npme */
1071 int nnodes, /* Total number of nodes to do the tests on */
1072 int minPMEnodes, /* Minimum number of PME nodes */
1073 int maxPMEnodes) /* Maximum number of PME nodes */
1076 int min_factor=1; /* We request that npp and npme have this minimal
1077 * largest common factor (depends on npp) */
1078 int nlistmax; /* Max. list size */
1079 int nlist; /* Actual number of entries in list */
1083 /* Do we need to check all possible values for -npme or is a reduced list enough? */
1084 if ( 0 == strcmp(npmevalues_opt, "all") )
1088 else if ( 0 == strcmp(npmevalues_opt, "subset") )
1090 eNPME = eNpmeSubset;
1092 else /* "auto" or "range" */
1096 else if (nnodes < 128)
1097 eNPME = eNpmeReduced;
1099 eNPME = eNpmeSubset;
1102 /* Calculate how many entries we could possibly have (in case of -npme all) */
1105 nlistmax = maxPMEnodes - minPMEnodes + 3;
1106 if (0 == minPMEnodes)
1112 /* Now make the actual list which is at most of size nlist */
1113 snew(*nPMEnodes, nlistmax);
1114 nlist = 0; /* start counting again, now the real entries in the list */
1115 for (i = 0; i < nlistmax - 2; i++)
1117 npme = maxPMEnodes - i;
1128 /* For 2d PME we want a common largest factor of at least the cube
1129 * root of the number of PP nodes */
1130 min_factor = (int) pow(npp, 1.0/3.0);
1133 gmx_fatal(FARGS, "Unknown option for eNPME in make_npme_list");
1136 if (largest_common_factor(npp, npme) >= min_factor)
1138 (*nPMEnodes)[nlist] = npme;
1142 /* We always test 0 PME nodes and the automatic number */
1143 *nentries = nlist + 2;
1144 (*nPMEnodes)[nlist ] = 0;
1145 (*nPMEnodes)[nlist+1] = -1;
1147 fprintf(stderr, "Will try the following %d different values for -npme:\n", *nentries);
1148 for (i=0; i<*nentries-1; i++)
1149 fprintf(stderr, "%d, ", (*nPMEnodes)[i]);
1150 fprintf(stderr, "and %d (auto).\n", (*nPMEnodes)[*nentries-1]);
1154 /* Allocate memory to store the performance data */
1155 static void init_perfdata(t_perf *perfdata[], int ntprs, int datasets, int repeats)
1160 for (k=0; k<ntprs; k++)
1162 snew(perfdata[k], datasets);
1163 for (i=0; i<datasets; i++)
1165 for (j=0; j<repeats; j++)
1167 snew(perfdata[k][i].Gcycles , repeats);
1168 snew(perfdata[k][i].ns_per_day, repeats);
1169 snew(perfdata[k][i].PME_f_load, repeats);
1176 /* Check for errors on mdrun -h */
1177 static void make_sure_it_runs(char *mdrun_cmd_line, int length, FILE *fp)
1179 char *command, *msg;
1183 snew(command, length + 15);
1184 snew(msg , length + 500);
1186 fprintf(stdout, "Making shure the benchmarks can be executed ...\n");
1187 sprintf(command, "%s-h -quiet", mdrun_cmd_line);
1188 ret = gmx_system_call(command);
1192 /* To prevent confusion, do not again issue a gmx_fatal here since we already
1193 * get the error message from mdrun itself */
1194 sprintf(msg, "Cannot run the benchmark simulations! Please check the error message of\n"
1195 "mdrun for the source of the problem. Did you provide a command line\n"
1196 "argument that neither g_tune_pme nor mdrun understands? Offending command:\n"
1197 "\n%s\n\n", command);
1199 fprintf(stderr, "%s", msg);
1201 fprintf(fp , "%s", msg);
1211 static void do_the_tests(
1212 FILE *fp, /* General g_tune_pme output file */
1213 char **tpr_names, /* Filenames of the input files to test */
1214 int maxPMEnodes, /* Max fraction of nodes to use for PME */
1215 int minPMEnodes, /* Min fraction of nodes to use for PME */
1216 int npme_fixed, /* If >= -1, test fixed number of PME
1218 const char *npmevalues_opt, /* Which -npme values should be tested */
1219 t_perf **perfdata, /* Here the performace data is stored */
1220 int *pmeentries, /* Entries in the nPMEnodes list */
1221 int repeats, /* Repeat each test this often */
1222 int nnodes, /* Total number of nodes = nPP + nPME */
1223 int nr_tprs, /* Total number of tpr files to test */
1224 gmx_bool bThreads, /* Threads or MPI? */
1225 char *cmd_mpirun, /* mpirun command string */
1226 char *cmd_np, /* "-np", "-n", whatever mpirun needs */
1227 char *cmd_mdrun, /* mdrun command string */
1228 char *cmd_args_bench, /* arguments for mdrun in a string */
1229 const t_filenm *fnm, /* List of filenames from command line */
1230 int nfile, /* Number of files specified on the cmdl. */
1231 int sim_part, /* For checkpointing */
1232 int presteps, /* DLB equilibration steps, is checked */
1233 gmx_large_int_t cpt_steps) /* Time step counter in the checkpoint */
1235 int i,nr,k,ret,count=0,totaltests;
1236 int *nPMEnodes=NULL;
1239 char *command, *cmd_stub;
1241 gmx_bool bResetProblem=FALSE;
1242 gmx_bool bFirst=TRUE;
1245 /* This string array corresponds to the eParselog enum type at the start
1247 const char* ParseLog[] = {"OK.",
1248 "Logfile not found!",
1249 "No timings, logfile truncated?",
1250 "Run was terminated.",
1251 "Counters were not reset properly.",
1252 "No DD grid found for these settings.",
1253 "TPX version conflict!",
1254 "mdrun was not started in parallel!",
1255 "An error occured." };
1256 char str_PME_f_load[13];
1259 /* Allocate space for the mdrun command line. 100 extra characters should
1260 be more than enough for the -npme etcetera arguments */
1261 cmdline_length = strlen(cmd_mpirun)
1264 + strlen(cmd_args_bench)
1265 + strlen(tpr_names[0]) + 100;
1266 snew(command , cmdline_length);
1267 snew(cmd_stub, cmdline_length);
1269 /* Construct the part of the command line that stays the same for all tests: */
1272 sprintf(cmd_stub, "%s%s", cmd_mdrun, cmd_np);
1276 sprintf(cmd_stub, "%s%s%s ", cmd_mpirun, cmd_np, cmd_mdrun);
1279 /* Create a list of numbers of PME nodes to test */
1280 if (npme_fixed < -1)
1282 make_npme_list(npmevalues_opt, pmeentries, &nPMEnodes,
1283 nnodes, minPMEnodes, maxPMEnodes);
1289 nPMEnodes[0] = npme_fixed;
1290 fprintf(stderr, "Will use a fixed number of %d PME-only nodes.\n", nPMEnodes[0]);
1295 fprintf(fp, "\nNo benchmarks done since number of repeats (-r) is 0.\n");
1297 finalize(opt2fn("-p", nfile, fnm));
1301 /* Allocate one dataset for each tpr input file: */
1302 init_perfdata(perfdata, nr_tprs, *pmeentries, repeats);
1304 /*****************************************/
1305 /* Main loop over all tpr files to test: */
1306 /*****************************************/
1307 totaltests = nr_tprs*(*pmeentries)*repeats;
1308 for (k=0; k<nr_tprs;k++)
1310 fprintf(fp, "\nIndividual timings for input file %d (%s):\n", k, tpr_names[k]);
1311 fprintf(fp, "PME nodes Gcycles ns/day PME/f Remark\n");
1312 /* Loop over various numbers of PME nodes: */
1313 for (i = 0; i < *pmeentries; i++)
1315 pd = &perfdata[k][i];
1317 /* Loop over the repeats for each scenario: */
1318 for (nr = 0; nr < repeats; nr++)
1320 pd->nPMEnodes = nPMEnodes[i];
1322 /* Add -npme and -s to the command line and save it. Note that
1323 * the -passall (if set) options requires cmd_args_bench to be
1324 * at the end of the command line string */
1325 snew(pd->mdrun_cmd_line, cmdline_length);
1326 sprintf(pd->mdrun_cmd_line, "%s-npme %d -s %s %s",
1327 cmd_stub, pd->nPMEnodes, tpr_names[k], cmd_args_bench);
1329 /* To prevent that all benchmarks fail due to a show-stopper argument
1330 * on the mdrun command line, we make a quick check with mdrun -h first */
1332 make_sure_it_runs(pd->mdrun_cmd_line, cmdline_length, fp);
1335 /* Do a benchmark simulation: */
1337 sprintf(buf, ", pass %d/%d", nr+1, repeats);
1340 fprintf(stdout, "\n=== Progress %2.0f%%, tpr %d/%d, run %d/%d%s:\n",
1341 (100.0*count)/totaltests,
1342 k+1, nr_tprs, i+1, *pmeentries, buf);
1343 make_backup(opt2fn("-err",nfile,fnm));
1344 sprintf(command, "%s 1> /dev/null 2>%s", pd->mdrun_cmd_line, opt2fn("-err",nfile,fnm));
1345 fprintf(stdout, "%s\n", pd->mdrun_cmd_line);
1346 gmx_system_call(command);
1348 /* Collect the performance data from the log file; also check stderr
1349 * for fatal errors */
1350 ret = parse_logfile(opt2fn("-bg",nfile,fnm), opt2fn("-err",nfile,fnm),
1351 pd, nr, presteps, cpt_steps, nnodes);
1352 if ((presteps > 0) && (ret == eParselogResetProblem))
1353 bResetProblem = TRUE;
1355 if (-1 == pd->nPMEnodes)
1356 sprintf(buf, "(%3d)", pd->guessPME);
1361 if (pd->PME_f_load[nr] > 0.0)
1362 sprintf(str_PME_f_load, "%12.3f", pd->PME_f_load[nr]);
1364 sprintf(str_PME_f_load, "%s", " - ");
1366 /* Write the data we got to disk */
1367 fprintf(fp, "%4d%s %12.3f %12.3f %s %s", pd->nPMEnodes,
1368 buf, pd->Gcycles[nr], pd->ns_per_day[nr], str_PME_f_load, ParseLog[ret]);
1369 if (! (ret==eParselogOK || ret==eParselogNoDDGrid || ret==eParselogNotFound) )
1370 fprintf(fp, " Check %s file for problems.", ret==eParselogFatal? "err":"log");
1375 /* Do some cleaning up and delete the files we do not need any more */
1376 cleanup(fnm, nfile, k, nnodes, pd->nPMEnodes, nr, ret==eParselogFatal);
1378 /* If the first run with this number of processors already failed, do not try again: */
1379 if (pd->Gcycles[0] <= 0.0 && repeats > 1)
1381 fprintf(stdout, "Skipping remaining passes of unsuccessful setting, see log file for details.\n");
1382 count += repeats-(nr+1);
1385 } /* end of repeats loop */
1386 } /* end of -npme loop */
1387 } /* end of tpr file loop */
1392 fprintf(fp, "WARNING: The cycle and time step counters could not be reset properly. ");
1400 static void check_input(
1407 real maxPMEfraction,
1408 real minPMEfraction,
1410 gmx_large_int_t bench_nsteps,
1411 const t_filenm *fnm,
1421 /* Make sure the input file exists */
1422 if (!gmx_fexist(opt2fn("-s",nfile,fnm)))
1423 gmx_fatal(FARGS, "File %s not found.", opt2fn("-s",nfile,fnm));
1425 /* Make sure that the checkpoint file is not overwritten during benchmarking */
1426 if ( (0 == strcmp(opt2fn("-cpi",nfile,fnm), opt2fn("-bcpo",nfile,fnm)) ) && (sim_part > 1) )
1427 gmx_fatal(FARGS, "Checkpoint input (-cpi) and benchmark checkpoint output (-bcpo) files must not be identical.\n"
1428 "The checkpoint input file must not be overwritten during the benchmarks.\n");
1430 /* Make sure that repeats is >= 0 (if == 0, only write tpr files) */
1432 gmx_fatal(FARGS, "Number of repeats < 0!");
1434 /* Check number of nodes */
1436 gmx_fatal(FARGS, "Number of nodes/threads must be a positive integer.");
1438 /* Automatically choose -ntpr if not set */
1446 /* Set a reasonable scaling factor for rcoulomb */
1448 *rmax = rcoulomb * 1.2;
1450 fprintf(stderr, "Will test %d tpr file%s.\n", *ntprs, *ntprs==1?"":"s");
1455 fprintf(stderr, "Note: Choose ntpr>1 to shift PME load between real and reciprocal space.\n");
1458 /* Make shure that rmin <= rcoulomb <= rmax */
1459 if (*rmin <= 0) *rmin = rcoulomb;
1460 if (*rmax <= 0) *rmax = rcoulomb;
1461 if ( !(*rmin <= *rmax) )
1463 gmx_fatal(FARGS, "Please choose the Coulomb radii such that rmin <= rmax.\n"
1464 "rmin = %g, rmax = %g, actual rcoul from .tpr file = %g\n", *rmin, *rmax, rcoulomb);
1466 /* Add test scenarios if rmin or rmax were set */
1469 if ( !is_equal(*rmin, rcoulomb) && (*ntprs == 1) )
1472 fprintf(stderr, "NOTE: Setting -rmin to %g changed -ntpr to %d\n",
1475 if (!is_equal(*rmax, rcoulomb) && (*ntprs == 1) )
1478 fprintf(stderr, "NOTE: Setting -rmax to %g changed -ntpr to %d\n",
1483 /* If one of rmin, rmax is set, we need 2 tpr files at minimum */
1484 if ( !is_equal(*rmax, rcoulomb) || !is_equal(*rmin, rcoulomb) )
1485 *ntprs = max(*ntprs, 2);
1487 /* If both rmin, rmax are set, we need 3 tpr files at minimum */
1488 if ( !is_equal(*rmax, rcoulomb) && !is_equal(*rmin, rcoulomb) )
1489 *ntprs = max(*ntprs, 3);
1493 fprintf(stderr, "NOTE: Your rmin, rmax setting changed -ntpr to %d\n", *ntprs);
1498 if (is_equal(*rmin,rcoulomb) && is_equal(rcoulomb,*rmax)) /* We have just a single rc */
1500 fprintf(stderr, "WARNING: Resetting -ntpr to 1 since no Coulomb radius scaling is requested.\n"
1501 "Please set rmin < rmax to test Coulomb radii in the [rmin, rmax] interval\n"
1502 "with correspondingly adjusted PME grid settings\n");
1507 /* Check whether max and min fraction are within required values */
1508 if (maxPMEfraction > 0.5 || maxPMEfraction < 0)
1509 gmx_fatal(FARGS, "-max must be between 0 and 0.5");
1510 if (minPMEfraction > 0.5 || minPMEfraction < 0)
1511 gmx_fatal(FARGS, "-min must be between 0 and 0.5");
1512 if (maxPMEfraction < minPMEfraction)
1513 gmx_fatal(FARGS, "-max must be larger or equal to -min");
1515 /* Check whether the number of steps - if it was set - has a reasonable value */
1516 if (bench_nsteps < 0)
1517 gmx_fatal(FARGS, "Number of steps must be positive.");
1519 if (bench_nsteps > 10000 || bench_nsteps < 100)
1521 fprintf(stderr, "WARNING: steps=");
1522 fprintf(stderr, gmx_large_int_pfmt, bench_nsteps);
1523 fprintf(stderr, ". Are you sure you want to perform so %s steps for each benchmark?\n", (bench_nsteps < 100)? "few" : "many");
1528 gmx_fatal(FARGS, "Cannot have a negative number of presteps.\n");
1531 /* Check for rcoulomb scaling if more than one .tpr file is tested */
1534 if (*rmin/rcoulomb < 0.75 || *rmax/rcoulomb > 1.25)
1535 fprintf(stderr, "WARNING: Applying extreme scaling factor. I hope you know what you are doing.\n");
1538 /* If a fixed number of PME nodes is set we do rcoulomb and PME gird tuning
1539 * only. We need to check whether the requested number of PME-only nodes
1541 if (npme_fixed > -1)
1543 /* No more than 50% of all nodes can be assigned as PME-only nodes. */
1544 if (2*npme_fixed > nnodes)
1546 gmx_fatal(FARGS, "Cannot have more than %d PME-only nodes for a total of %d nodes (you chose %d).\n",
1547 nnodes/2, nnodes, npme_fixed);
1549 if ((npme_fixed > 0) && (5*npme_fixed < nnodes))
1551 fprintf(stderr, "WARNING: Only %g percent of the nodes are assigned as PME-only nodes.\n",
1552 100.0*((real)npme_fixed / (real)nnodes));
1554 if (opt2parg_bSet("-min",npargs,pa) || opt2parg_bSet("-max",npargs,pa))
1556 fprintf(stderr, "NOTE: The -min, -max, and -npme options have no effect when a\n"
1557 " fixed number of PME-only nodes is requested with -fix.\n");
1563 /* Returns TRUE when "opt" is needed at launch time */
1564 static gmx_bool is_launch_file(char *opt, gmx_bool bSet)
1566 /* Apart from the input .tpr we need all options that were set
1567 * on the command line and that do not start with -b */
1568 if (0 == strncmp(opt,"-b", 2) || 0 == strncmp(opt,"-s", 2))
1578 /* Returns TRUE when "opt" defines a file which is needed for the benchmarks runs */
1579 static gmx_bool is_bench_file(char *opt, gmx_bool bSet, gmx_bool bOptional, gmx_bool bIsOutput)
1581 /* Apart from the input .tpr, all files starting with "-b" are for
1582 * _b_enchmark files exclusively */
1583 if (0 == strncmp(opt,"-s", 2)) return FALSE;
1584 if (0 == strncmp(opt,"-b", 2) || 0 == strncmp(opt,"-s", 2))
1586 if (!bOptional || bSet)
1596 if (bSet) /* These are additional input files like -cpi -ei */
1604 /* Adds 'buf' to 'str' */
1605 static void add_to_string(char **str, char *buf)
1610 len = strlen(*str) + strlen(buf) + 1;
1616 /* Create the command line for the benchmark as well as for the real run */
1617 static void create_command_line_snippets(
1619 gmx_bool bAppendFiles,
1620 gmx_bool bKeepAndNumCPT,
1621 gmx_bool bResetHWay,
1627 const char *procstring, /* How to pass the number of processors to $MPIRUN */
1628 char *cmd_np[], /* Actual command line snippet, e.g. '-np <N>' */
1629 char *cmd_args_bench[], /* command line arguments for benchmark runs */
1630 char *cmd_args_launch[], /* command line arguments for simulation run */
1631 char extra_args[]) /* Add this to the end of the command line */
1636 char strbuf[STRLEN];
1639 /* strlen needs at least '\0' as a string: */
1640 snew(*cmd_args_bench ,1);
1641 snew(*cmd_args_launch,1);
1642 *cmd_args_launch[0]='\0';
1643 *cmd_args_bench[0] ='\0';
1646 /*******************************************/
1647 /* 1. Process other command line arguments */
1648 /*******************************************/
1651 /* Add equilibration steps to benchmark options */
1652 sprintf(strbuf, "-resetstep %d ", presteps);
1653 add_to_string(cmd_args_bench, strbuf);
1655 /* These switches take effect only at launch time */
1656 if (FALSE == bAppendFiles)
1658 add_to_string(cmd_args_launch, "-noappend ");
1662 add_to_string(cmd_args_launch, "-cpnum ");
1666 add_to_string(cmd_args_launch, "-resethway ");
1669 /********************/
1670 /* 2. Process files */
1671 /********************/
1672 for (i=0; i<nfile; i++)
1674 opt = (char *)fnm[i].opt;
1675 name = opt2fn(opt,nfile,fnm);
1677 /* Strbuf contains the options, now let's sort out where we need that */
1678 sprintf(strbuf, "%s %s ", opt, name);
1680 if ( is_bench_file(opt, opt2bSet(opt,nfile,fnm), is_optional(&fnm[i]), is_output(&fnm[i])) )
1682 /* All options starting with -b* need the 'b' removed,
1683 * therefore overwrite strbuf */
1684 if (0 == strncmp(opt, "-b", 2))
1685 sprintf(strbuf, "-%s %s ", &opt[2], name);
1687 add_to_string(cmd_args_bench, strbuf);
1690 if ( is_launch_file(opt,opt2bSet(opt,nfile,fnm)) )
1691 add_to_string(cmd_args_launch, strbuf);
1694 add_to_string(cmd_args_bench , extra_args);
1695 add_to_string(cmd_args_launch, extra_args);
1699 /* Set option opt */
1700 static void setopt(const char *opt,int nfile,t_filenm fnm[])
1704 for(i=0; (i<nfile); i++)
1705 if (strcmp(opt,fnm[i].opt)==0)
1706 fnm[i].flag |= ffSET;
1710 /* This routine inspects the tpr file and ...
1711 * 1. checks for output files that get triggered by a tpr option. These output
1712 * files are marked as 'set' to allow for a proper cleanup after each
1714 * 2. returns the PME:PP load ratio
1715 * 3. returns rcoulomb from the tpr */
1716 static float inspect_tpr(int nfile, t_filenm fnm[], real *rcoulomb)
1718 gmx_bool bPull; /* Is pulling requested in .tpr file? */
1719 gmx_bool bTpi; /* Is test particle insertion requested? */
1720 gmx_bool bFree; /* Is a free energy simulation requested? */
1721 gmx_bool bNM; /* Is a normal mode analysis requested? */
1727 /* Check tpr file for options that trigger extra output files */
1728 read_tpx_state(opt2fn("-s",nfile,fnm),&ir,&state,NULL,&mtop);
1729 bPull = (epullNO != ir.ePull);
1730 bFree = (efepNO != ir.efep );
1731 bNM = (eiNM == ir.eI );
1732 bTpi = EI_TPI(ir.eI);
1734 /* Set these output files on the tuning command-line */
1737 setopt("-pf" , nfile, fnm);
1738 setopt("-px" , nfile, fnm);
1742 setopt("-dhdl", nfile, fnm);
1746 setopt("-tpi" , nfile, fnm);
1747 setopt("-tpid", nfile, fnm);
1751 setopt("-mtx" , nfile, fnm);
1754 *rcoulomb = ir.rcoulomb;
1756 /* Return the estimate for the number of PME nodes */
1757 return pme_load_estimate(&mtop,&ir,state.box);
1761 static void couple_files_options(int nfile, t_filenm fnm[])
1764 gmx_bool bSet,bBench;
1769 for (i=0; i<nfile; i++)
1771 opt = (char *)fnm[i].opt;
1772 bSet = ((fnm[i].flag & ffSET) != 0);
1773 bBench = (0 == strncmp(opt,"-b", 2));
1775 /* Check optional files */
1776 /* If e.g. -eo is set, then -beo also needs to be set */
1777 if (is_optional(&fnm[i]) && bSet && !bBench)
1779 sprintf(buf, "-b%s", &opt[1]);
1780 setopt(buf,nfile,fnm);
1782 /* If -beo is set, then -eo also needs to be! */
1783 if (is_optional(&fnm[i]) && bSet && bBench)
1785 sprintf(buf, "-%s", &opt[2]);
1786 setopt(buf,nfile,fnm);
1792 static double gettime()
1794 #ifdef HAVE_GETTIMEOFDAY
1798 gettimeofday(&t,NULL);
1800 seconds = (double) t.tv_sec + 1e-6*(double)t.tv_usec;
1806 seconds = time(NULL);
1813 #define BENCHSTEPS (1000)
1815 int gmx_tune_pme(int argc,char *argv[])
1817 const char *desc[] = {
1818 "For a given number [TT]-np[tt] or [TT]-nt[tt] of processors/threads, this program systematically",
1819 "times [TT]mdrun[tt] with various numbers of PME-only nodes and determines",
1820 "which setting is fastest. It will also test whether performance can",
1821 "be enhanced by shifting load from the reciprocal to the real space",
1822 "part of the Ewald sum. ",
1823 "Simply pass your [TT].tpr[tt] file to [TT]g_tune_pme[tt] together with other options",
1824 "for [TT]mdrun[tt] as needed.[PAR]",
1825 "Which executables are used can be set in the environment variables",
1826 "MPIRUN and MDRUN. If these are not present, 'mpirun' and 'mdrun'",
1827 "will be used as defaults. Note that for certain MPI frameworks you",
1828 "need to provide a machine- or hostfile. This can also be passed",
1829 "via the MPIRUN variable, e.g.[PAR]",
1830 "[TT]export MPIRUN=\"/usr/local/mpirun -machinefile hosts\"[tt][PAR]",
1831 "Please call [TT]g_tune_pme[tt] with the normal options you would pass to",
1832 "[TT]mdrun[tt] and add [TT]-np[tt] for the number of processors to perform the",
1833 "tests on, or [TT]-nt[tt] for the number of threads. You can also add [TT]-r[tt]",
1834 "to repeat each test several times to get better statistics. [PAR]",
1835 "[TT]g_tune_pme[tt] can test various real space / reciprocal space workloads",
1836 "for you. With [TT]-ntpr[tt] you control how many extra [TT].tpr[tt] files will be",
1837 "written with enlarged cutoffs and smaller Fourier grids respectively.",
1838 "Typically, the first test (number 0) will be with the settings from the input",
1839 "[TT].tpr[tt] file; the last test (number [TT]ntpr[tt]) will have the Coulomb cutoff",
1840 "specified by [TT]-rmax[tt] with a somwhat smaller PME grid at the same time. ",
1841 "In this last test, the Fourier spacing is multiplied with [TT]rmax[tt]/rcoulomb. ",
1842 "The remaining [TT].tpr[tt] files will have equally-spaced Coulomb radii (and Fourier "
1843 "spacings) between these extremes. [BB]Note[bb] that you can set [TT]-ntpr[tt] to 1",
1844 "if you just seek the optimal number of PME-only nodes; in that case",
1845 "your input [TT].tpr[tt] file will remain unchanged.[PAR]",
1846 "For the benchmark runs, the default of 1000 time steps should suffice for most",
1847 "MD systems. The dynamic load balancing needs about 100 time steps",
1848 "to adapt to local load imbalances, therefore the time step counters",
1849 "are by default reset after 100 steps. For large systems (>1M atoms), as well as ",
1850 "for a higher accuarcy of the measurements, you should set [TT]-resetstep[tt] to a higher value.",
1851 "From the 'DD' load imbalance entries in the md.log output file you",
1852 "can tell after how many steps the load is sufficiently balanced. Example call:[PAR]"
1853 "[TT]g_tune_pme -np 64 -s protein.tpr -launch[tt][PAR]",
1854 "After calling [TT]mdrun[tt] several times, detailed performance information",
1855 "is available in the output file [TT]perf.out.[tt] ",
1856 "[BB]Note[bb] that during the benchmarks, a couple of temporary files are written",
1857 "(options [TT]-b[tt]*), these will be automatically deleted after each test.[PAR]",
1858 "If you want the simulation to be started automatically with the",
1859 "optimized parameters, use the command line option [TT]-launch[tt].[PAR]",
1864 int pmeentries=0; /* How many values for -npme do we actually test for each tpr file */
1865 real maxPMEfraction=0.50;
1866 real minPMEfraction=0.25;
1867 int maxPMEnodes, minPMEnodes;
1868 float guessPMEratio; /* guessed PME:PP ratio based on the tpr file */
1869 float guessPMEnodes;
1870 int npme_fixed=-2; /* If >= -1, use only this number
1871 * of PME-only nodes */
1873 real rmin=0.0,rmax=0.0; /* min and max value for rcoulomb if scaling is requested */
1874 real rcoulomb=-1.0; /* Coulomb radius as set in .tpr file */
1875 gmx_bool bScaleRvdw=TRUE;
1876 gmx_large_int_t bench_nsteps=BENCHSTEPS;
1877 gmx_large_int_t new_sim_nsteps=-1; /* -1 indicates: not set by the user */
1878 gmx_large_int_t cpt_steps=0; /* Step counter in .cpt input file */
1879 int presteps=100; /* Do a full cycle reset after presteps steps */
1880 gmx_bool bOverwrite=FALSE, bKeepTPR;
1881 gmx_bool bLaunch=FALSE;
1882 char *ExtraArgs=NULL;
1883 char **tpr_names=NULL;
1884 const char *simulation_tpr=NULL;
1885 int best_npme, best_tpr;
1886 int sim_part = 1; /* For benchmarks with checkpoint files */
1889 /* Default program names if nothing else is found */
1890 char *cmd_mpirun=NULL, *cmd_mdrun=NULL;
1891 char *cmd_args_bench, *cmd_args_launch;
1894 t_perf **perfdata=NULL;
1900 /* Print out how long the tuning took */
1903 static t_filenm fnm[] = {
1905 { efOUT, "-p", "perf", ffWRITE },
1906 { efLOG, "-err", "bencherr", ffWRITE },
1907 { efTPX, "-so", "tuned", ffWRITE },
1909 { efTPX, NULL, NULL, ffREAD },
1910 { efTRN, "-o", NULL, ffWRITE },
1911 { efXTC, "-x", NULL, ffOPTWR },
1912 { efCPT, "-cpi", NULL, ffOPTRD },
1913 { efCPT, "-cpo", NULL, ffOPTWR },
1914 { efSTO, "-c", "confout", ffWRITE },
1915 { efEDR, "-e", "ener", ffWRITE },
1916 { efLOG, "-g", "md", ffWRITE },
1917 { efXVG, "-dhdl", "dhdl", ffOPTWR },
1918 { efXVG, "-field", "field", ffOPTWR },
1919 { efXVG, "-table", "table", ffOPTRD },
1920 { efXVG, "-tabletf", "tabletf", ffOPTRD },
1921 { efXVG, "-tablep", "tablep", ffOPTRD },
1922 { efXVG, "-tableb", "table", ffOPTRD },
1923 { efTRX, "-rerun", "rerun", ffOPTRD },
1924 { efXVG, "-tpi", "tpi", ffOPTWR },
1925 { efXVG, "-tpid", "tpidist", ffOPTWR },
1926 { efEDI, "-ei", "sam", ffOPTRD },
1927 { efEDO, "-eo", "sam", ffOPTWR },
1928 { efGCT, "-j", "wham", ffOPTRD },
1929 { efGCT, "-jo", "bam", ffOPTWR },
1930 { efXVG, "-ffout", "gct", ffOPTWR },
1931 { efXVG, "-devout", "deviatie", ffOPTWR },
1932 { efXVG, "-runav", "runaver", ffOPTWR },
1933 { efXVG, "-px", "pullx", ffOPTWR },
1934 { efXVG, "-pf", "pullf", ffOPTWR },
1935 { efXVG, "-ro", "rotation", ffOPTWR },
1936 { efLOG, "-ra", "rotangles",ffOPTWR },
1937 { efLOG, "-rs", "rotslabs", ffOPTWR },
1938 { efLOG, "-rt", "rottorque",ffOPTWR },
1939 { efMTX, "-mtx", "nm", ffOPTWR },
1940 { efNDX, "-dn", "dipole", ffOPTWR },
1941 /* Output files that are deleted after each benchmark run */
1942 { efTRN, "-bo", "bench", ffWRITE },
1943 { efXTC, "-bx", "bench", ffWRITE },
1944 { efCPT, "-bcpo", "bench", ffWRITE },
1945 { efSTO, "-bc", "bench", ffWRITE },
1946 { efEDR, "-be", "bench", ffWRITE },
1947 { efLOG, "-bg", "bench", ffWRITE },
1948 { efEDO, "-beo", "bench", ffOPTWR },
1949 { efXVG, "-bdhdl", "benchdhdl",ffOPTWR },
1950 { efXVG, "-bfield", "benchfld" ,ffOPTWR },
1951 { efXVG, "-btpi", "benchtpi", ffOPTWR },
1952 { efXVG, "-btpid", "benchtpid",ffOPTWR },
1953 { efGCT, "-bjo", "bench", ffOPTWR },
1954 { efXVG, "-bffout", "benchgct", ffOPTWR },
1955 { efXVG, "-bdevout","benchdev", ffOPTWR },
1956 { efXVG, "-brunav", "benchrnav",ffOPTWR },
1957 { efXVG, "-bpx", "benchpx", ffOPTWR },
1958 { efXVG, "-bpf", "benchpf", ffOPTWR },
1959 { efXVG, "-bro", "benchrot", ffOPTWR },
1960 { efLOG, "-bra", "benchrota",ffOPTWR },
1961 { efLOG, "-brs", "benchrots",ffOPTWR },
1962 { efLOG, "-brt", "benchrott",ffOPTWR },
1963 { efMTX, "-bmtx", "benchn", ffOPTWR },
1964 { efNDX, "-bdn", "bench", ffOPTWR }
1967 gmx_bool bThreads = FALSE;
1971 const char *procstring[] =
1972 { NULL, "-np", "-n", "none", NULL };
1973 const char *npmevalues_opt[] =
1974 { NULL, "auto", "all", "subset", NULL };
1976 gmx_bool bAppendFiles=TRUE;
1977 gmx_bool bKeepAndNumCPT=FALSE;
1978 gmx_bool bResetCountersHalfWay=FALSE;
1979 gmx_bool bBenchmark=TRUE;
1981 output_env_t oenv=NULL;
1984 /***********************/
1985 /* g_tune_pme options: */
1986 /***********************/
1987 { "-np", FALSE, etINT, {&nnodes},
1988 "Number of nodes to run the tests on (must be > 2 for separate PME nodes)" },
1989 { "-npstring", FALSE, etENUM, {procstring},
1990 "Specify the number of processors to [TT]$MPIRUN[tt] using this string"},
1991 { "-nt", FALSE, etINT, {&nthreads},
1992 "Number of threads to run the tests on (turns MPI & mpirun off)"},
1993 { "-r", FALSE, etINT, {&repeats},
1994 "Repeat each test this often" },
1995 { "-max", FALSE, etREAL, {&maxPMEfraction},
1996 "Max fraction of PME nodes to test with" },
1997 { "-min", FALSE, etREAL, {&minPMEfraction},
1998 "Min fraction of PME nodes to test with" },
1999 { "-npme", FALSE, etENUM, {npmevalues_opt},
2000 "Within -min and -max, benchmark all possible values for [TT]-npme[tt], or just a reasonable subset. "
2001 "Auto neglects -min and -max and chooses reasonable values around a guess for npme derived from the .tpr"},
2002 { "-fix", FALSE, etINT, {&npme_fixed},
2003 "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."},
2004 { "-rmax", FALSE, etREAL, {&rmax},
2005 "If >0, maximal rcoulomb for -ntpr>1 (rcoulomb upscaling results in fourier grid downscaling)" },
2006 { "-rmin", FALSE, etREAL, {&rmin},
2007 "If >0, minimal rcoulomb for -ntpr>1" },
2008 { "-scalevdw", FALSE, etBOOL, {&bScaleRvdw},
2009 "Scale rvdw along with rcoulomb"},
2010 { "-ntpr", FALSE, etINT, {&ntprs},
2011 "Number of [TT].tpr[tt] files to benchmark. Create this many files with different rcoulomb scaling factors depending on -rmin and -rmax. "
2012 "If < 1, automatically choose the number of [TT].tpr[tt] files to test" },
2013 { "-steps", FALSE, etGMX_LARGE_INT, {&bench_nsteps},
2014 "Take timings for this many steps in the benchmark runs" },
2015 { "-resetstep",FALSE, etINT, {&presteps},
2016 "Let dlb equilibrate this many steps before timings are taken (reset cycle counters after this many steps)" },
2017 { "-simsteps", FALSE, etGMX_LARGE_INT, {&new_sim_nsteps},
2018 "If non-negative, perform this many steps in the real run (overwrites nsteps from [TT].tpr[tt], add [TT].cpt[tt] steps)" },
2019 { "-launch", FALSE, etBOOL, {&bLaunch},
2020 "Launch the real simulation after optimization" },
2021 { "-bench", FALSE, etBOOL, {&bBenchmark},
2022 "Run the benchmarks or just create the input [TT].tpr[tt] files?" },
2023 /******************/
2024 /* mdrun options: */
2025 /******************/
2026 /* We let g_tune_pme parse and understand these options, because we need to
2027 * prevent that they appear on the mdrun command line for the benchmarks */
2028 { "-append", FALSE, etBOOL, {&bAppendFiles},
2029 "Append to previous output files when continuing from checkpoint instead of adding the simulation part number to all file names (for launch only)" },
2030 { "-cpnum", FALSE, etBOOL, {&bKeepAndNumCPT},
2031 "Keep and number checkpoint files (launch only)" },
2032 { "-resethway", FALSE, etBOOL, {&bResetCountersHalfWay},
2033 "HIDDENReset the cycle counters after half the number of steps or halfway [TT]-maxh[tt] (launch only)" }
2037 #define NFILE asize(fnm)
2039 CopyRight(stderr,argv[0]);
2041 seconds = gettime();
2043 parse_common_args(&argc,argv,PCA_NOEXIT_ON_ARGS,
2044 NFILE,fnm,asize(pa),pa,asize(desc),desc,
2047 /* Store the remaining unparsed command line entries in a string which
2048 * is then attached to the mdrun command line */
2050 ExtraArgs[0] = '\0';
2051 for (i=1; i<argc; i++) /* argc will now be 1 if everything was understood */
2053 add_to_string(&ExtraArgs, argv[i]);
2054 add_to_string(&ExtraArgs, " ");
2057 if (opt2parg_bSet("-nt",asize(pa),pa))
2060 if (opt2parg_bSet("-npstring",asize(pa),pa))
2061 fprintf(stderr, "WARNING: -npstring has no effect when using threads.\n");
2064 gmx_fatal(FARGS, "Can't run multi-threaded MPI simulation yet!");
2065 /* and now we just set this; a bit of an ugly hack*/
2068 /* Check for PME:PP ratio and whether tpr triggers additional output files */
2069 guessPMEratio = inspect_tpr(NFILE,fnm,&rcoulomb);
2071 /* Automatically set -beo options if -eo is set etc. */
2072 couple_files_options(NFILE,fnm);
2074 /* Construct the command line arguments for benchmark runs
2075 * as well as for the simulation run */
2077 sprintf(bbuf," -nt %d ", nthreads);
2079 sprintf(bbuf," -np %d ", nnodes);
2083 create_command_line_snippets(bThreads,bAppendFiles,bKeepAndNumCPT,bResetCountersHalfWay,presteps,
2084 NFILE,fnm,asize(pa),pa,procstring[0],
2085 &cmd_np, &cmd_args_bench, &cmd_args_launch,
2088 /* Read in checkpoint file if requested */
2090 if(opt2bSet("-cpi",NFILE,fnm))
2093 cr->duty=DUTY_PP; /* makes the following routine happy */
2094 read_checkpoint_simulation_part(opt2fn("-cpi",NFILE,fnm),
2095 &sim_part,&cpt_steps,cr,
2096 FALSE,NFILE,fnm,NULL,NULL);
2099 /* sim_part will now be 1 if no checkpoint file was found */
2101 gmx_fatal(FARGS, "Checkpoint file %s not found!", opt2fn("-cpi",NFILE,fnm));
2104 /* Open performance output file and write header info */
2105 fp = ffopen(opt2fn("-p",NFILE,fnm),"w");
2107 /* Make a quick consistency check of command line parameters */
2108 check_input(nnodes, repeats, &ntprs, &rmin, rcoulomb, &rmax,
2109 maxPMEfraction, minPMEfraction, npme_fixed,
2110 bench_nsteps, fnm, NFILE, sim_part, presteps,
2113 /* Determine the maximum and minimum number of PME nodes to test,
2114 * the actual list of settings is build in do_the_tests(). */
2115 if ((nnodes > 2) && (npme_fixed < -1))
2117 if (0 == strcmp(npmevalues_opt[0], "auto"))
2119 /* Determine the npme range automatically based on the PME:PP load guess */
2120 if (guessPMEratio > 1.0)
2122 /* More PME than PP work, probably we do not need separate PME nodes at all! */
2123 maxPMEnodes=nnodes/2;
2124 minPMEnodes=nnodes/2;
2128 /* PME : PP load is in the range 0..1, let's test around the guess */
2129 guessPMEnodes = nnodes/(1.0 + 1.0/guessPMEratio);
2130 minPMEnodes = floor(0.7*guessPMEnodes);
2131 maxPMEnodes = ceil(1.6*guessPMEnodes);
2132 maxPMEnodes = min(maxPMEnodes, nnodes/2);
2137 /* Determine the npme range based on user input */
2138 maxPMEnodes = floor(maxPMEfraction*nnodes);
2139 minPMEnodes = max(floor(minPMEfraction*nnodes), 0);
2140 fprintf(stdout, "Will try runs with %d ", minPMEnodes);
2141 if (maxPMEnodes != minPMEnodes)
2142 fprintf(stdout, "- %d ", maxPMEnodes);
2143 fprintf(stdout, "PME-only nodes.\n Note that the automatic number of PME-only nodes and no separate PME nodes are always tested.\n");
2152 /* Get the commands we need to set up the runs from environment variables */
2153 get_program_paths(bThreads, &cmd_mpirun, cmd_np, &cmd_mdrun, repeats);
2155 /* Print some header info to file */
2157 fprintf(fp, "\n P E R F O R M A N C E R E S U L T S\n");
2159 fprintf(fp, "%s for Gromacs %s\n", ShortProgram(),GromacsVersion());
2162 fprintf(fp, "Number of nodes : %d\n", nnodes);
2163 fprintf(fp, "The mpirun command is : %s\n", cmd_mpirun);
2164 if ( strcmp(procstring[0], "none") != 0)
2165 fprintf(fp, "Passing # of nodes via : %s\n", procstring[0]);
2167 fprintf(fp, "Not setting number of nodes in system call\n");
2170 fprintf(fp, "Number of threads : %d\n", nnodes);
2172 fprintf(fp, "The mdrun command is : %s\n", cmd_mdrun);
2173 fprintf(fp, "mdrun args benchmarks : %s\n", cmd_args_bench);
2174 fprintf(fp, "Benchmark steps : ");
2175 fprintf(fp, gmx_large_int_pfmt, bench_nsteps);
2177 fprintf(fp, "dlb equilibration steps : %d\n", presteps);
2180 fprintf(fp, "Checkpoint time step : ");
2181 fprintf(fp, gmx_large_int_pfmt, cpt_steps);
2184 fprintf(fp, "mdrun args at launchtime: %s\n", cmd_args_launch);
2186 if (new_sim_nsteps >= 0)
2189 fprintf(stderr, "Note: Simulation input file %s will have ", opt2fn("-so",NFILE,fnm));
2190 fprintf(stderr, gmx_large_int_pfmt, new_sim_nsteps+cpt_steps);
2191 fprintf(stderr, " steps.\n");
2192 fprintf(fp, "Simulation steps : ");
2193 fprintf(fp, gmx_large_int_pfmt, new_sim_nsteps);
2197 fprintf(fp, "Repeats for each test : %d\n", repeats);
2199 if (npme_fixed >= -1)
2201 fprintf(fp, "Fixing -npme at : %d\n", npme_fixed);
2204 fprintf(fp, "Input file : %s\n", opt2fn("-s",NFILE,fnm));
2205 fprintf(fp, " PME/PP load estimate : %g\n", guessPMEratio);
2207 /* Allocate memory for the inputinfo struct: */
2209 info->nr_inputfiles = ntprs;
2210 for (i=0; i<ntprs; i++)
2212 snew(info->rcoulomb , ntprs);
2213 snew(info->rvdw , ntprs);
2214 snew(info->rlist , ntprs);
2215 snew(info->rlistlong, ntprs);
2216 snew(info->nkx , ntprs);
2217 snew(info->nky , ntprs);
2218 snew(info->nkz , ntprs);
2219 snew(info->fsx , ntprs);
2220 snew(info->fsy , ntprs);
2221 snew(info->fsz , ntprs);
2223 /* Make alternative tpr files to test: */
2224 snew(tpr_names, ntprs);
2225 for (i=0; i<ntprs; i++)
2226 snew(tpr_names[i], STRLEN);
2228 /* It can be that ntprs is reduced by make_benchmark_tprs if not enough
2229 * different grids could be found. */
2230 make_benchmark_tprs(opt2fn("-s",NFILE,fnm), tpr_names, bench_nsteps+presteps,
2231 cpt_steps, rmin, rmax, bScaleRvdw, &ntprs, info, fp);
2233 /********************************************************************************/
2234 /* Main loop over all scenarios we need to test: tpr files, PME nodes, repeats */
2235 /********************************************************************************/
2236 snew(perfdata, ntprs);
2239 do_the_tests(fp, tpr_names, maxPMEnodes, minPMEnodes, npme_fixed, npmevalues_opt[0], perfdata, &pmeentries,
2240 repeats, nnodes, ntprs, bThreads, cmd_mpirun, cmd_np, cmd_mdrun,
2241 cmd_args_bench, fnm, NFILE, sim_part, presteps, cpt_steps);
2243 fprintf(fp, "\nTuning took%8.1f minutes.\n", (gettime()-seconds)/60.0);
2245 /* Analyse the results and give a suggestion for optimal settings: */
2246 bKeepTPR = analyze_data(fp, opt2fn("-p", NFILE, fnm), perfdata, nnodes, ntprs, pmeentries,
2247 repeats, info, &best_tpr, &best_npme);
2249 /* Take the best-performing tpr file and enlarge nsteps to original value */
2250 if ( bKeepTPR && !bOverwrite )
2252 simulation_tpr = opt2fn("-s",NFILE,fnm);
2256 simulation_tpr = opt2fn("-so",NFILE,fnm);
2257 modify_PMEsettings(bOverwrite? (new_sim_nsteps+cpt_steps) : info->orig_sim_steps,
2258 info->orig_init_step, tpr_names[best_tpr], simulation_tpr);
2261 /* Let's get rid of the temporary benchmark input files */
2262 for (i=0; i<ntprs; i++)
2264 fprintf(stdout, "Deleting temporary benchmark input file %s\n", tpr_names[i]);
2265 remove(tpr_names[i]);
2268 /* Now start the real simulation if the user requested it ... */
2269 launch_simulation(bLaunch, fp, bThreads, cmd_mpirun, cmd_np, cmd_mdrun,
2270 cmd_args_launch, simulation_tpr, nnodes, best_npme);
2274 /* ... or simply print the performance results to screen: */
2276 finalize(opt2fn("-p", NFILE, fnm));