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40 #include "wallcycle.h"
49 #include "gromacs/math/functions.h"
50 #include "gromacs/mdtypes/commrec.h"
51 #include "gromacs/timing/cyclecounter.h"
52 #include "gromacs/timing/gpu_timing.h"
53 #include "gromacs/timing/wallcyclereporting.h"
54 #include "gromacs/utility/cstringutil.h"
55 #include "gromacs/utility/gmxassert.h"
56 #include "gromacs/utility/gmxmpi.h"
57 #include "gromacs/utility/logger.h"
58 #include "gromacs/utility/smalloc.h"
59 #include "gromacs/utility/snprintf.h"
61 static const bool useCycleSubcounters = GMX_CYCLE_SUBCOUNTERS;
63 /* DEBUG_WCYCLE adds consistency checking for the counters.
64 * It checks if you stop a counter different from the last
65 * one that was opened and if you do nest too deep.
67 /* #define DEBUG_WCYCLE */
70 # include "gromacs/utility/fatalerror.h"
83 /* did we detect one or more invalid cycle counts */
84 gmx_bool haveInvalidCount;
85 /* variables for testing/debugging */
91 int counterlist[DEPTH_MAX];
95 gmx_cycles_t cycle_prev;
96 int64_t reset_counters;
98 MPI_Comm mpi_comm_mygroup;
103 /* Each name should not exceed 19 printing characters
104 (ie. terminating null can be twentieth) */
105 static const char* wcn[ewcNR] = { "Run",
127 "Wait + Recv. PME F",
128 "Wait PME GPU spread",
130 "PME solve", /* the strings for FFT/solve are repeated here for mixed mode counters */
131 "Wait PME GPU gather",
134 "Wait GPU NB nonloc.",
136 "Wait GPU state copy",
137 "NB X/F buffer ops.",
151 static const char* wcsn[ewcsNR] = {
161 "NS search non-loc.",
165 "Listed buffer ops.",
167 "Nonbonded F kernel",
170 "Launch NB GPU tasks",
171 "Launch Bonded GPU tasks",
172 "Launch PME GPU tasks",
174 "Ewald F correction",
177 "Clear force buffer",
178 "Launch GPU NB X buffer ops.",
179 "Launch GPU NB F buffer ops.",
180 "Launch GPU Comm. coord.",
181 "Launch GPU Comm. force.",
185 /* PME GPU timing events' names - correspond to the enum in the gpu_timing.h */
186 static const char* PMEStageNames[] = {
187 "PME spline", "PME spread", "PME spline + spread", "PME 3D-FFT r2c",
188 "PME solve", "PME 3D-FFT c2r", "PME gather",
191 gmx_bool wallcycle_have_counter()
193 return gmx_cycles_have_counter();
196 gmx_wallcycle_t wallcycle_init(FILE* fplog, int resetstep, t_commrec gmx_unused* cr)
201 if (!wallcycle_have_counter())
208 wc->haveInvalidCount = FALSE;
209 wc->wc_barrier = FALSE;
210 wc->wcc_all = nullptr;
213 wc->reset_counters = resetstep;
216 if (PAR(cr) && getenv("GMX_CYCLE_BARRIER") != nullptr)
220 fprintf(fplog, "\nWill call MPI_Barrier before each cycle start/stop call\n\n");
222 wc->wc_barrier = TRUE;
223 wc->mpi_comm_mygroup = cr->mpi_comm_mygroup;
227 snew(wc->wcc, ewcNR);
228 if (getenv("GMX_CYCLE_ALL") != nullptr)
232 fprintf(fplog, "\nWill time all the code during the run\n\n");
234 snew(wc->wcc_all, ewcNR * ewcNR);
237 if (useCycleSubcounters)
239 snew(wc->wcsc, ewcsNR);
249 void wallcycle_destroy(gmx_wallcycle_t wc)
256 if (wc->wcc != nullptr)
260 if (wc->wcc_all != nullptr)
264 if (wc->wcsc != nullptr)
271 static void wallcycle_all_start(gmx_wallcycle_t wc, int ewc, gmx_cycles_t cycle)
274 wc->cycle_prev = cycle;
277 static void wallcycle_all_stop(gmx_wallcycle_t wc, int ewc, gmx_cycles_t cycle)
279 wc->wcc_all[wc->ewc_prev * ewcNR + ewc].n += 1;
280 wc->wcc_all[wc->ewc_prev * ewcNR + ewc].c += cycle - wc->cycle_prev;
285 static void debug_start_check(gmx_wallcycle_t wc, int ewc)
287 /* fprintf(stderr,"wcycle_start depth %d, %s\n",wc->count_depth,wcn[ewc]); */
289 if (wc->count_depth < 0 || wc->count_depth >= DEPTH_MAX)
291 gmx_fatal(FARGS, "wallcycle counter depth out of range: %d", wc->count_depth);
293 wc->counterlist[wc->count_depth] = ewc;
297 static void debug_stop_check(gmx_wallcycle_t wc, int ewc)
301 /* fprintf(stderr,"wcycle_stop depth %d, %s\n",wc->count_depth,wcn[ewc]); */
303 if (wc->count_depth < 0)
305 gmx_fatal(FARGS, "wallcycle counter depth out of range when stopping %s: %d", wcn[ewc],
308 if (wc->counterlist[wc->count_depth] != ewc)
310 gmx_fatal(FARGS, "wallcycle mismatch at stop, start %s, stop %s",
311 wcn[wc->counterlist[wc->count_depth]], wcn[ewc]);
316 void wallcycle_start(gmx_wallcycle_t wc, int ewc)
328 MPI_Barrier(wc->mpi_comm_mygroup);
333 debug_start_check(wc, ewc);
336 cycle = gmx_cycles_read();
337 wc->wcc[ewc].start = cycle;
338 if (wc->wcc_all != nullptr)
343 wallcycle_all_start(wc, ewc, cycle);
345 else if (wc->wc_depth == 3)
347 wallcycle_all_stop(wc, ewc, cycle);
352 void wallcycle_increment_event_count(gmx_wallcycle_t wc, int ewc)
361 void wallcycle_start_nocount(gmx_wallcycle_t wc, int ewc)
368 wallcycle_start(wc, ewc);
372 double wallcycle_stop(gmx_wallcycle_t wc, int ewc)
374 gmx_cycles_t cycle, last;
384 MPI_Barrier(wc->mpi_comm_mygroup);
389 debug_stop_check(wc, ewc);
392 /* When processes or threads migrate between cores, the cycle counting
393 * can get messed up if the cycle counter on different cores are not
394 * synchronized. When this happens we expect both large negative and
395 * positive cycle differences. We can detect negative cycle differences.
396 * Detecting too large positive counts if difficult, since count can be
397 * large, especially for ewcRUN. If we detect a negative count,
398 * we will not print the cycle accounting table.
400 cycle = gmx_cycles_read();
401 if (cycle >= wc->wcc[ewc].start)
403 last = cycle - wc->wcc[ewc].start;
408 wc->haveInvalidCount = TRUE;
410 wc->wcc[ewc].c += last;
417 wallcycle_all_stop(wc, ewc, cycle);
419 else if (wc->wc_depth == 2)
421 wallcycle_all_start(wc, ewc, cycle);
428 void wallcycle_get(gmx_wallcycle_t wc, int ewc, int* n, double* c)
431 *c = static_cast<double>(wc->wcc[ewc].c);
434 void wallcycle_reset_all(gmx_wallcycle_t wc)
443 for (i = 0; i < ewcNR; i++)
448 wc->haveInvalidCount = FALSE;
452 for (i = 0; i < ewcNR * ewcNR; i++)
454 wc->wcc_all[i].n = 0;
455 wc->wcc_all[i].c = 0;
460 for (i = 0; i < ewcsNR; i++)
468 static gmx_bool is_pme_counter(int ewc)
470 return (ewc >= ewcPMEMESH && ewc <= ewcPMEWAITCOMM);
473 static gmx_bool is_pme_subcounter(int ewc)
475 return (ewc >= ewcPME_REDISTXF && ewc < ewcPMEWAITCOMM);
478 /* Subtract counter ewc_sub timed inside a timing block for ewc_main */
479 static void subtract_cycles(wallcc_t* wcc, int ewc_main, int ewc_sub)
481 if (wcc[ewc_sub].n > 0)
483 if (wcc[ewc_main].c >= wcc[ewc_sub].c)
485 wcc[ewc_main].c -= wcc[ewc_sub].c;
489 /* Something is wrong with the cycle counting */
495 void wallcycle_scale_by_num_threads(gmx_wallcycle_t wc, bool isPmeRank, int nthreads_pp, int nthreads_pme)
502 for (int i = 0; i < ewcNR; i++)
504 if (is_pme_counter(i) || (i == ewcRUN && isPmeRank))
506 wc->wcc[i].c *= nthreads_pme;
510 for (int j = 0; j < ewcNR; j++)
512 wc->wcc_all[i * ewcNR + j].c *= nthreads_pme;
518 wc->wcc[i].c *= nthreads_pp;
522 for (int j = 0; j < ewcNR; j++)
524 wc->wcc_all[i * ewcNR + j].c *= nthreads_pp;
529 if (useCycleSubcounters && wc->wcsc && !isPmeRank)
531 for (int i = 0; i < ewcsNR; i++)
533 wc->wcsc[i].c *= nthreads_pp;
538 /* TODO Make an object for this function to return, containing some
539 * vectors of something like wallcc_t for the summed wcc, wcc_all and
540 * wcsc, AND the original wcc for rank 0.
542 * The GPU timing is reported only for rank 0, so we want to preserve
543 * the original wcycle on that rank. Rank 0 also reports the global
544 * counts before that, so needs something to contain the global data
545 * without over-writing the rank-0 data. The current implementation
546 * uses cycles_sum to manage this, which works OK now because wcsc and
547 * wcc_all are unused by the GPU reporting, but it is not satisfactory
548 * for the future. Also, there's no need for MPI_Allreduce, since
549 * only MASTERRANK uses any of the results. */
550 WallcycleCounts wallcycle_sum(const t_commrec* cr, gmx_wallcycle_t wc)
552 WallcycleCounts cycles_sum;
554 double cycles[int(ewcNR) + int(ewcsNR)];
556 double cycles_n[int(ewcNR) + int(ewcsNR) + 1];
563 /* Default construction of std::array of non-class T can leave
564 the values indeterminate, just like a C array, and icc
572 subtract_cycles(wcc, ewcDOMDEC, ewcDDCOMMLOAD);
573 subtract_cycles(wcc, ewcDOMDEC, ewcDDCOMMBOUND);
575 subtract_cycles(wcc, ewcPME_FFT, ewcPME_FFTCOMM);
577 if (cr->npmenodes == 0)
579 /* All nodes do PME (or no PME at all) */
580 subtract_cycles(wcc, ewcFORCE, ewcPMEMESH);
584 /* The are PME-only nodes */
585 if (wcc[ewcPMEMESH].n > 0)
587 /* This must be a PME only node, calculate the Wait + Comm. time */
588 GMX_ASSERT(wcc[ewcRUN].c >= wcc[ewcPMEMESH].c,
589 "Total run ticks must be greater than PME-only ticks");
590 wcc[ewcPMEWAITCOMM].c = wcc[ewcRUN].c - wcc[ewcPMEMESH].c;
594 /* Store the cycles in a double buffer for summing */
595 for (i = 0; i < ewcNR; i++)
598 cycles_n[i] = static_cast<double>(wcc[i].n);
600 cycles[i] = static_cast<double>(wcc[i].c);
605 for (i = 0; i < ewcsNR; i++)
608 cycles_n[ewcNR + i] = static_cast<double>(wc->wcsc[i].n);
610 cycles[ewcNR + i] = static_cast<double>(wc->wcsc[i].c);
618 double buf[int(ewcNR) + int(ewcsNR) + 1];
620 // TODO this code is used only at the end of the run, so we
621 // can just do a simple reduce of haveInvalidCount in
622 // wallcycle_print, and avoid bugs
623 cycles_n[nsum] = (wc->haveInvalidCount ? 1 : 0);
624 // TODO Use MPI_Reduce
625 MPI_Allreduce(cycles_n, buf, nsum + 1, MPI_DOUBLE, MPI_MAX, cr->mpi_comm_mysim);
626 for (i = 0; i < ewcNR; i++)
628 wcc[i].n = gmx::roundToInt(buf[i]);
630 wc->haveInvalidCount = (buf[nsum] > 0);
633 for (i = 0; i < ewcsNR; i++)
635 wc->wcsc[i].n = gmx::roundToInt(buf[ewcNR + i]);
639 // TODO Use MPI_Reduce
640 MPI_Allreduce(cycles, cycles_sum.data(), nsum, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim);
642 if (wc->wcc_all != nullptr)
644 double *buf_all, *cyc_all;
646 snew(cyc_all, ewcNR * ewcNR);
647 snew(buf_all, ewcNR * ewcNR);
648 for (i = 0; i < ewcNR * ewcNR; i++)
650 cyc_all[i] = wc->wcc_all[i].c;
652 // TODO Use MPI_Reduce
653 MPI_Allreduce(cyc_all, buf_all, ewcNR * ewcNR, MPI_DOUBLE, MPI_SUM, cr->mpi_comm_mysim);
654 for (i = 0; i < ewcNR * ewcNR; i++)
656 wc->wcc_all[i].c = static_cast<gmx_cycles_t>(buf_all[i]);
665 for (i = 0; i < nsum; i++)
667 cycles_sum[i] = cycles[i];
675 print_cycles(FILE* fplog, double c2t, const char* name, int nnodes, int nthreads, int ncalls, double c_sum, double tot)
677 char nnodes_str[STRLEN];
678 char nthreads_str[STRLEN];
679 char ncalls_str[STRLEN];
681 double percentage = (tot > 0.) ? (100. * c_sum / tot) : 0.;
687 snprintf(ncalls_str, sizeof(ncalls_str), "%10d", ncalls);
690 snprintf(nnodes_str, sizeof(nnodes_str), "N/A");
694 snprintf(nnodes_str, sizeof(nnodes_str), "%4d", nnodes);
698 snprintf(nthreads_str, sizeof(nthreads_str), "N/A");
702 snprintf(nthreads_str, sizeof(nthreads_str), "%4d", nthreads);
711 /* Convert the cycle count to wallclock time for this task */
714 fprintf(fplog, " %-19.19s %4s %4s %10s %10.3f %14.3f %5.1f\n", name, nnodes_str,
715 nthreads_str, ncalls_str, wallt, c_sum * 1e-9, percentage);
719 static void print_gputimes(FILE* fplog, const char* name, int n, double t, double tot_t)
726 snprintf(num, sizeof(num), "%10d", n);
727 snprintf(avg_perf, sizeof(avg_perf), "%10.3f", t / n);
732 sprintf(avg_perf, " ");
734 if (t != tot_t && tot_t > 0)
736 fprintf(fplog, " %-29s %10s%12.3f %s %5.1f\n", name, num, t / 1000, avg_perf, 100 * t / tot_t);
740 fprintf(fplog, " %-29s %10s%12.3f %s %5.1f\n", name, "", t / 1000, avg_perf, 100.0);
744 static void print_header(FILE* fplog, int nrank_pp, int nth_pp, int nrank_pme, int nth_pme)
746 int nrank_tot = nrank_pp + nrank_pme;
749 fprintf(fplog, "On %d MPI rank%s", nrank_tot, nrank_tot == 1 ? "" : "s");
752 fprintf(fplog, ", each using %d OpenMP threads", nth_pp);
754 /* Don't report doing PP+PME, because we can't tell here if
755 * this is RF, etc. */
759 fprintf(fplog, "On %d MPI rank%s doing PP", nrank_pp, nrank_pp == 1 ? "" : "s");
762 fprintf(fplog, ",%s using %d OpenMP threads", nrank_pp > 1 ? " each" : "", nth_pp);
764 fprintf(fplog, ", and\non %d MPI rank%s doing PME", nrank_pme, nrank_pme == 1 ? "" : "s");
767 fprintf(fplog, ",%s using %d OpenMP threads", nrank_pme > 1 ? " each" : "", nth_pme);
771 fprintf(fplog, "\n\n");
772 fprintf(fplog, " Computing: Num Num Call Wall time Giga-Cycles\n");
773 fprintf(fplog, " Ranks Threads Count (s) total sum %%\n");
777 void wallcycle_print(FILE* fplog,
778 const gmx::MDLogger& mdlog,
785 const WallcycleCounts& cyc_sum,
786 const gmx_wallclock_gpu_nbnxn_t* gpu_nbnxn_t,
787 const gmx_wallclock_gpu_pme_t* gpu_pme_t)
789 double tot, tot_for_pp, tot_for_rest, tot_cpu_overlap, gpu_cpu_ratio;
790 double c2t, c2t_pp, c2t_pme = 0;
791 int i, j, npp, nth_tot;
794 "-----------------------------------------------------------------------------";
801 GMX_ASSERT(nth_pp > 0, "Number of particle-particle threads must be >0");
802 GMX_ASSERT(nth_pme > 0, "Number of PME threads must be >0");
803 GMX_ASSERT(nnodes > 0, "Number of nodes must be >0");
804 GMX_ASSERT(npme >= 0, "Number of PME nodes cannot be negative");
806 /* npme is the number of PME-only ranks used, and we always do PP work */
807 GMX_ASSERT(npp > 0, "Number of particle-particle nodes must be >0");
809 nth_tot = npp * nth_pp + npme * nth_pme;
811 /* When using PME-only nodes, the next line is valid for both
812 PP-only and PME-only nodes because they started ewcRUN at the
814 tot = cyc_sum[ewcRUN];
819 /* TODO This is heavy handed, but until someone reworks the
820 code so that it is provably robust with respect to
821 non-positive values for all possible timer and cycle
822 counters, there is less value gained from printing whatever
823 timing data might still be sensible for some non-Jenkins
824 run, than is lost from diagnosing Jenkins FP exceptions on
825 runs about whose execution time we don't care. */
826 GMX_LOG(mdlog.warning)
828 .appendTextFormatted(
829 "WARNING: A total of %f CPU cycles was recorded, so mdrun cannot print a "
835 if (wc->haveInvalidCount)
837 GMX_LOG(mdlog.warning)
840 "NOTE: Detected invalid cycle counts, probably because threads moved "
841 "between CPU cores that do not have synchronized cycle counters. Will not "
842 "print the cycle accounting.");
847 /* Conversion factor from cycles to seconds */
848 c2t = realtime / tot;
849 c2t_pp = c2t * nth_tot / static_cast<double>(npp * nth_pp);
852 c2t_pme = c2t * nth_tot / static_cast<double>(npme * nth_pme);
859 fprintf(fplog, "\n 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\n\n");
861 print_header(fplog, npp, nth_pp, npme, nth_pme);
863 fprintf(fplog, "%s\n", hline);
864 for (i = ewcPPDURINGPME + 1; i < ewcNR; i++)
866 if (is_pme_subcounter(i))
868 /* Do not count these at all */
870 else if (npme > 0 && is_pme_counter(i))
872 /* Print timing information for PME-only nodes, but add an
873 * asterisk so the reader of the table can know that the
874 * walltimes are not meant to add up. The asterisk still
875 * fits in the required maximum of 19 characters. */
877 snprintf(buffer, STRLEN, "%s *", wcn[i]);
878 print_cycles(fplog, c2t_pme, buffer, npme, nth_pme, wc->wcc[i].n, cyc_sum[i], tot);
882 /* Print timing information when it is for a PP or PP+PME
884 print_cycles(fplog, c2t_pp, wcn[i], npp, nth_pp, wc->wcc[i].n, cyc_sum[i], tot);
885 tot_for_pp += cyc_sum[i];
888 if (wc->wcc_all != nullptr)
890 for (i = 0; i < ewcNR; i++)
892 for (j = 0; j < ewcNR; j++)
894 snprintf(buf, 20, "%-9.9s %-9.9s", wcn[i], wcn[j]);
895 print_cycles(fplog, c2t_pp, buf, npp, nth_pp, wc->wcc_all[i * ewcNR + j].n,
896 wc->wcc_all[i * ewcNR + j].c, tot);
900 tot_for_rest = tot * npp * nth_pp / static_cast<double>(nth_tot);
901 print_cycles(fplog, c2t_pp, "Rest", npp, nth_pp, -1, tot_for_rest - tot_for_pp, tot);
902 fprintf(fplog, "%s\n", hline);
903 print_cycles(fplog, c2t, "Total", npp, nth_pp, -1, tot, tot);
904 fprintf(fplog, "%s\n", hline);
909 "(*) Note that with separate PME ranks, the walltime column actually sums to\n"
910 " twice the total reported, but the cycle count total and %% are correct.\n"
915 if (wc->wcc[ewcPMEMESH].n > 0)
917 // A workaround to not print breakdown when no subcounters were recorded.
918 // TODO: figure out and record PME GPU counters (what to do with the waiting ones?)
919 std::vector<int> validPmeSubcounterIndices;
920 for (i = ewcPPDURINGPME + 1; i < ewcNR; i++)
922 if (is_pme_subcounter(i) && wc->wcc[i].n > 0)
924 validPmeSubcounterIndices.push_back(i);
928 if (!validPmeSubcounterIndices.empty())
930 fprintf(fplog, " Breakdown of PME mesh computation\n");
931 fprintf(fplog, "%s\n", hline);
932 for (auto i : validPmeSubcounterIndices)
934 print_cycles(fplog, npme > 0 ? c2t_pme : c2t_pp, wcn[i], npme > 0 ? npme : npp,
935 nth_pme, wc->wcc[i].n, cyc_sum[i], tot);
937 fprintf(fplog, "%s\n", hline);
941 if (useCycleSubcounters && wc->wcsc)
943 fprintf(fplog, " Breakdown of PP computation\n");
944 fprintf(fplog, "%s\n", hline);
945 for (i = 0; i < ewcsNR; i++)
947 print_cycles(fplog, c2t_pp, wcsn[i], npp, nth_pp, wc->wcsc[i].n, cyc_sum[ewcNR + i], tot);
949 fprintf(fplog, "%s\n", hline);
952 /* print GPU timing summary */
953 double tot_gpu = 0.0;
956 for (size_t k = 0; k < gtPME_EVENT_COUNT; k++)
958 tot_gpu += gpu_pme_t->timing[k].t;
963 const char* k_log_str[2][2] = { { "Nonbonded F kernel", "Nonbonded F+ene k." },
964 { "Nonbonded F+prune k.", "Nonbonded F+ene+prune k." } };
965 tot_gpu += gpu_nbnxn_t->pl_h2d_t + gpu_nbnxn_t->nb_h2d_t + gpu_nbnxn_t->nb_d2h_t;
967 /* add up the kernel timings */
968 for (i = 0; i < 2; i++)
970 for (j = 0; j < 2; j++)
972 tot_gpu += gpu_nbnxn_t->ktime[i][j].t;
975 tot_gpu += gpu_nbnxn_t->pruneTime.t;
977 tot_cpu_overlap = wc->wcc[ewcFORCE].c;
978 if (wc->wcc[ewcPMEMESH].n > 0)
980 tot_cpu_overlap += wc->wcc[ewcPMEMESH].c;
982 tot_cpu_overlap *= realtime * 1000 / tot; /* convert s to ms */
984 fprintf(fplog, "\n GPU timings\n%s\n", hline);
986 " Computing: Count Wall t (s) ms/step %c\n", '%');
987 fprintf(fplog, "%s\n", hline);
988 print_gputimes(fplog, "Pair list H2D", gpu_nbnxn_t->pl_h2d_c, gpu_nbnxn_t->pl_h2d_t, tot_gpu);
989 print_gputimes(fplog, "X / q H2D", gpu_nbnxn_t->nb_c, gpu_nbnxn_t->nb_h2d_t, tot_gpu);
991 for (i = 0; i < 2; i++)
993 for (j = 0; j < 2; j++)
995 if (gpu_nbnxn_t->ktime[i][j].c)
997 print_gputimes(fplog, k_log_str[i][j], gpu_nbnxn_t->ktime[i][j].c,
998 gpu_nbnxn_t->ktime[i][j].t, tot_gpu);
1004 for (size_t k = 0; k < gtPME_EVENT_COUNT; k++)
1006 if (gpu_pme_t->timing[k].c)
1008 print_gputimes(fplog, PMEStageNames[k], gpu_pme_t->timing[k].c,
1009 gpu_pme_t->timing[k].t, tot_gpu);
1013 if (gpu_nbnxn_t->pruneTime.c)
1015 print_gputimes(fplog, "Pruning kernel", gpu_nbnxn_t->pruneTime.c,
1016 gpu_nbnxn_t->pruneTime.t, tot_gpu);
1018 print_gputimes(fplog, "F D2H", gpu_nbnxn_t->nb_c, gpu_nbnxn_t->nb_d2h_t, tot_gpu);
1019 fprintf(fplog, "%s\n", hline);
1020 print_gputimes(fplog, "Total ", gpu_nbnxn_t->nb_c, tot_gpu, tot_gpu);
1021 fprintf(fplog, "%s\n", hline);
1022 if (gpu_nbnxn_t->dynamicPruneTime.c)
1024 /* We print the dynamic pruning kernel timings after a separator
1025 * and avoid adding it to tot_gpu as this is not in the force
1026 * overlap. We print the fraction as relative to the rest.
1028 print_gputimes(fplog, "*Dynamic pruning", gpu_nbnxn_t->dynamicPruneTime.c,
1029 gpu_nbnxn_t->dynamicPruneTime.t, tot_gpu);
1030 fprintf(fplog, "%s\n", hline);
1032 gpu_cpu_ratio = tot_gpu / tot_cpu_overlap;
1033 if (gpu_nbnxn_t->nb_c > 0 && wc->wcc[ewcFORCE].n > 0)
1036 "\nAverage per-step force GPU/CPU evaluation time ratio: %.3f ms/%.3f ms = "
1038 tot_gpu / gpu_nbnxn_t->nb_c, tot_cpu_overlap / wc->wcc[ewcFORCE].n, gpu_cpu_ratio);
1041 /* only print notes related to CPU-GPU load balance with PME */
1042 if (wc->wcc[ewcPMEMESH].n > 0)
1044 fprintf(fplog, "For optimal resource utilization this ratio should be close to 1\n");
1046 /* print note if the imbalance is high with PME case in which
1047 * CPU-GPU load balancing is possible */
1048 if (gpu_cpu_ratio < 0.8 || gpu_cpu_ratio > 1.25)
1050 /* Only the sim master calls this function, so always print to stderr */
1051 if (gpu_cpu_ratio < 0.8)
1055 /* The user could have used -notunepme,
1056 * but we currently can't check that here.
1058 GMX_LOG(mdlog.warning)
1061 "NOTE: The CPU has >25% more load than the GPU. This "
1062 "imbalance wastes\n"
1063 " GPU resources. Maybe the domain decomposition "
1064 "limits the PME tuning.\n"
1065 " In that case, try setting the DD grid manually "
1066 "(-dd) or lowering -dds.");
1070 /* We should not end up here, unless the box is
1071 * too small for increasing the cut-off for PME tuning.
1073 GMX_LOG(mdlog.warning)
1076 "NOTE: The CPU has >25% more load than the GPU. This "
1077 "imbalance wastes\n"
1081 if (gpu_cpu_ratio > 1.25)
1083 GMX_LOG(mdlog.warning)
1086 "NOTE: The GPU has >25% more load than the CPU. This imbalance "
1096 GMX_LOG(mdlog.warning)
1099 "MPI_Barrier was called before each cycle start/stop\n"
1100 "call, so timings are not those of real runs.");
1103 if (wc->wcc[ewcNB_XF_BUF_OPS].n > 0 && (cyc_sum[ewcDOMDEC] > tot * 0.1 || cyc_sum[ewcNS] > tot * 0.1))
1105 /* Only the sim master calls this function, so always print to stderr */
1106 if (wc->wcc[ewcDOMDEC].n == 0)
1108 GMX_LOG(mdlog.warning)
1110 .appendTextFormatted(
1111 "NOTE: %d %% of the run time was spent in pair search,\n"
1112 " you might want to increase nstlist (this has no effect on "
1114 gmx::roundToInt(100 * cyc_sum[ewcNS] / tot));
1118 GMX_LOG(mdlog.warning)
1120 .appendTextFormatted(
1121 "NOTE: %d %% of the run time was spent in domain decomposition,\n"
1122 " %d %% of the run time was spent in pair search,\n"
1123 " you might want to increase nstlist (this has no effect on "
1125 gmx::roundToInt(100 * cyc_sum[ewcDOMDEC] / tot),
1126 gmx::roundToInt(100 * cyc_sum[ewcNS] / tot));
1130 if (cyc_sum[ewcMoveE] > tot * 0.05)
1132 GMX_LOG(mdlog.warning)
1134 .appendTextFormatted(
1135 "NOTE: %d %% of the run time was spent communicating energies,\n"
1136 " you might want to increase some nst* mdp options\n",
1137 gmx::roundToInt(100 * cyc_sum[ewcMoveE] / tot));
1141 extern int64_t wcycle_get_reset_counters(gmx_wallcycle_t wc)
1148 return wc->reset_counters;
1151 extern void wcycle_set_reset_counters(gmx_wallcycle_t wc, int64_t reset_counters)
1158 wc->reset_counters = reset_counters;
1161 void wallcycle_sub_start(gmx_wallcycle_t wc, int ewcs)
1163 if (useCycleSubcounters && wc != nullptr)
1165 wc->wcsc[ewcs].start = gmx_cycles_read();
1169 void wallcycle_sub_start_nocount(gmx_wallcycle_t wc, int ewcs)
1171 if (useCycleSubcounters && wc != nullptr)
1173 wallcycle_sub_start(wc, ewcs);
1178 void wallcycle_sub_stop(gmx_wallcycle_t wc, int ewcs)
1180 if (useCycleSubcounters && wc != nullptr)
1182 wc->wcsc[ewcs].c += gmx_cycles_read() - wc->wcsc[ewcs].start;