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39 #include "types/commrec.h"
44 #include "nbnxn_cuda_data_mgmt.h"
47 #include "md_logging.h"
48 #include "pme_loadbal.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/pbcutil/pbc.h"
52 #include "gromacs/utility/cstringutil.h"
53 #include "gromacs/utility/smalloc.h"
55 /* Parameters and setting for one PP-PME setup */
57 real rcut_coulomb; /* Coulomb cut-off */
58 real rlist; /* pair-list cut-off */
59 real rlistlong; /* LR pair-list cut-off */
60 int nstcalclr; /* frequency of evaluating long-range forces for group scheme */
61 real spacing; /* (largest) PME grid spacing */
62 ivec grid; /* the PME grid dimensions */
63 real grid_efficiency; /* ineffiency factor for non-uniform grids <= 1 */
64 real ewaldcoeff_q; /* Electrostatic Ewald coefficient */
65 real ewaldcoeff_lj; /* LJ Ewald coefficient, only for the call to send_switchgrid */
66 gmx_pme_t pmedata; /* the data structure used in the PME code */
67 int count; /* number of times this setup has been timed */
68 double cycles; /* the fastest time for this setup in cycles */
71 /* In the initial scan, step by grids that are at least a factor 0.8 coarser */
72 #define PME_LB_GRID_SCALE_FAC 0.8
73 /* In the initial scan, try to skip grids with uneven x/y/z spacing,
74 * checking if the "efficiency" is more than 5% worse than the previous grid.
76 #define PME_LB_GRID_EFFICIENCY_REL_FAC 1.05
77 /* Rerun up till 12% slower setups than the fastest up till now */
78 #define PME_LB_SLOW_FAC 1.12
79 /* If setups get more than 2% faster, do another round to avoid
80 * choosing a slower setup due to acceleration or fluctuations.
82 #define PME_LB_ACCEL_TOL 1.02
85 epmelblimNO, epmelblimBOX, epmelblimDD, epmelblimPMEGRID, epmelblimNR
88 const char *pmelblim_str[epmelblimNR] =
89 { "no", "box size", "domain decompostion", "PME grid restriction" };
91 struct pme_load_balancing {
92 int nstage; /* the current maximum number of stages */
94 real cut_spacing; /* the minimum cutoff / PME grid spacing ratio */
95 real rcut_vdw; /* Vdw cutoff (does not change) */
96 real rcut_coulomb_start; /* Initial electrostatics cutoff */
97 int nstcalclr_start; /* Initial electrostatics cutoff */
98 real rbuf_coulomb; /* the pairlist buffer size */
99 real rbuf_vdw; /* the pairlist buffer size */
100 matrix box_start; /* the initial simulation box */
101 int n; /* the count of setup as well as the allocation size */
102 pme_setup_t *setup; /* the PME+cutoff setups */
103 int cur; /* the current setup */
104 int fastest; /* fastest setup up till now */
105 int start; /* start of setup range to consider in stage>0 */
106 int end; /* end of setup range to consider in stage>0 */
107 int elimited; /* was the balancing limited, uses enum above */
108 int cutoff_scheme; /* Verlet or group cut-offs */
110 int stage; /* the current stage */
113 void pme_loadbal_init(pme_load_balancing_t *pme_lb_p,
114 const t_inputrec *ir, matrix box,
115 const interaction_const_t *ic,
118 pme_load_balancing_t pme_lb;
124 /* Any number of stages >= 2 is supported */
127 pme_lb->cutoff_scheme = ir->cutoff_scheme;
129 if (pme_lb->cutoff_scheme == ecutsVERLET)
131 pme_lb->rbuf_coulomb = ic->rlist - ic->rcoulomb;
132 pme_lb->rbuf_vdw = pme_lb->rbuf_coulomb;
136 if (ic->rcoulomb > ic->rlist)
138 pme_lb->rbuf_coulomb = ic->rlistlong - ic->rcoulomb;
142 pme_lb->rbuf_coulomb = ic->rlist - ic->rcoulomb;
144 if (ic->rvdw > ic->rlist)
146 pme_lb->rbuf_vdw = ic->rlistlong - ic->rvdw;
150 pme_lb->rbuf_vdw = ic->rlist - ic->rvdw;
154 copy_mat(box, pme_lb->box_start);
155 if (ir->ePBC == epbcXY && ir->nwall == 2)
157 svmul(ir->wall_ewald_zfac, pme_lb->box_start[ZZ], pme_lb->box_start[ZZ]);
161 snew(pme_lb->setup, pme_lb->n);
163 pme_lb->rcut_vdw = ic->rvdw;
164 pme_lb->rcut_coulomb_start = ir->rcoulomb;
165 pme_lb->nstcalclr_start = ir->nstcalclr;
168 pme_lb->setup[0].rcut_coulomb = ic->rcoulomb;
169 pme_lb->setup[0].rlist = ic->rlist;
170 pme_lb->setup[0].rlistlong = ic->rlistlong;
171 pme_lb->setup[0].nstcalclr = ir->nstcalclr;
172 pme_lb->setup[0].grid[XX] = ir->nkx;
173 pme_lb->setup[0].grid[YY] = ir->nky;
174 pme_lb->setup[0].grid[ZZ] = ir->nkz;
175 pme_lb->setup[0].ewaldcoeff_q = ic->ewaldcoeff_q;
176 pme_lb->setup[0].ewaldcoeff_lj = ic->ewaldcoeff_lj;
178 pme_lb->setup[0].pmedata = pmedata;
181 for (d = 0; d < DIM; d++)
183 sp = norm(pme_lb->box_start[d])/pme_lb->setup[0].grid[d];
189 pme_lb->setup[0].spacing = spm;
191 if (ir->fourier_spacing > 0)
193 pme_lb->cut_spacing = ir->rcoulomb/ir->fourier_spacing;
197 pme_lb->cut_spacing = ir->rcoulomb/pme_lb->setup[0].spacing;
205 pme_lb->elimited = epmelblimNO;
210 static gmx_bool pme_loadbal_increase_cutoff(pme_load_balancing_t pme_lb,
212 const gmx_domdec_t *dd)
215 int npmenodes_x, npmenodes_y;
217 real tmpr_coulomb, tmpr_vdw;
221 /* Try to add a new setup with next larger cut-off to the list */
223 srenew(pme_lb->setup, pme_lb->n);
224 set = &pme_lb->setup[pme_lb->n-1];
227 get_pme_nnodes(dd, &npmenodes_x, &npmenodes_y);
232 /* Avoid infinite while loop, which can occur at the minimum grid size.
233 * Note that in practice load balancing will stop before this point.
234 * The factor 2.1 allows for the extreme case in which only grids
235 * of powers of 2 are allowed (the current code supports more grids).
245 clear_ivec(set->grid);
246 sp = calc_grid(NULL, pme_lb->box_start,
247 fac*pme_lb->setup[pme_lb->cur].spacing,
252 /* As here we can't easily check if one of the PME nodes
253 * uses threading, we do a conservative grid check.
254 * This means we can't use pme_order or less grid lines
255 * per PME node along x, which is not a strong restriction.
257 gmx_pme_check_restrictions(pme_order,
258 set->grid[XX], set->grid[YY], set->grid[ZZ],
259 npmenodes_x, npmenodes_y,
264 while (sp <= 1.001*pme_lb->setup[pme_lb->cur].spacing || !grid_ok);
266 set->rcut_coulomb = pme_lb->cut_spacing*sp;
268 if (pme_lb->cutoff_scheme == ecutsVERLET)
270 set->rlist = set->rcut_coulomb + pme_lb->rbuf_coulomb;
271 /* We dont use LR lists with Verlet, but this avoids if-statements in further checks */
272 set->rlistlong = set->rlist;
276 tmpr_coulomb = set->rcut_coulomb + pme_lb->rbuf_coulomb;
277 tmpr_vdw = pme_lb->rcut_vdw + pme_lb->rbuf_vdw;
278 set->rlist = min(tmpr_coulomb, tmpr_vdw);
279 set->rlistlong = max(tmpr_coulomb, tmpr_vdw);
281 /* Set the long-range update frequency */
282 if (set->rlist == set->rlistlong)
284 /* No long-range interactions if the short-/long-range cutoffs are identical */
287 else if (pme_lb->nstcalclr_start == 0 || pme_lb->nstcalclr_start == 1)
289 /* We were not doing long-range before, but now we are since rlist!=rlistlong */
294 /* We were already doing long-range interactions from the start */
295 if (pme_lb->rcut_vdw > pme_lb->rcut_coulomb_start)
297 /* We were originally doing long-range VdW-only interactions.
298 * If rvdw is still longer than rcoulomb we keep the original nstcalclr,
299 * but if the coulomb cutoff has become longer we should update the long-range
302 set->nstcalclr = (tmpr_vdw > tmpr_coulomb) ? pme_lb->nstcalclr_start : 1;
306 /* We were not doing any long-range interaction from the start,
307 * since it is not possible to do twin-range coulomb for the PME interaction.
315 /* The grid efficiency is the size wrt a grid with uniform x/y/z spacing */
316 set->grid_efficiency = 1;
317 for (d = 0; d < DIM; d++)
319 set->grid_efficiency *= (set->grid[d]*sp)/norm(pme_lb->box_start[d]);
321 /* The Ewald coefficient is inversly proportional to the cut-off */
323 pme_lb->setup[0].ewaldcoeff_q*pme_lb->setup[0].rcut_coulomb/set->rcut_coulomb;
324 /* We set ewaldcoeff_lj in set, even when LJ-PME is not used */
326 pme_lb->setup[0].ewaldcoeff_lj*pme_lb->setup[0].rcut_coulomb/set->rcut_coulomb;
333 fprintf(debug, "PME loadbal: grid %d %d %d, coulomb cutoff %f\n",
334 set->grid[XX], set->grid[YY], set->grid[ZZ], set->rcut_coulomb);
339 static void print_grid(FILE *fp_err, FILE *fp_log,
342 const pme_setup_t *set,
345 char buf[STRLEN], buft[STRLEN];
349 sprintf(buft, ": %.1f M-cycles", cycles*1e-6);
355 sprintf(buf, "%-11s%10s pme grid %d %d %d, coulomb cutoff %.3f%s",
357 desc, set->grid[XX], set->grid[YY], set->grid[ZZ], set->rcut_coulomb,
361 fprintf(fp_err, "\r%s\n", buf);
365 fprintf(fp_log, "%s\n", buf);
369 static int pme_loadbal_end(pme_load_balancing_t pme_lb)
371 /* In the initial stage only n is set; end is not set yet */
382 static void print_loadbal_limited(FILE *fp_err, FILE *fp_log,
384 pme_load_balancing_t pme_lb)
386 char buf[STRLEN], sbuf[22];
388 sprintf(buf, "step %4s: the %s limits the PME load balancing to a coulomb cut-off of %.3f",
389 gmx_step_str(step, sbuf),
390 pmelblim_str[pme_lb->elimited],
391 pme_lb->setup[pme_loadbal_end(pme_lb)-1].rcut_coulomb);
394 fprintf(fp_err, "\r%s\n", buf);
398 fprintf(fp_log, "%s\n", buf);
402 static void switch_to_stage1(pme_load_balancing_t pme_lb)
405 while (pme_lb->start+1 < pme_lb->n &&
406 (pme_lb->setup[pme_lb->start].count == 0 ||
407 pme_lb->setup[pme_lb->start].cycles >
408 pme_lb->setup[pme_lb->fastest].cycles*PME_LB_SLOW_FAC))
412 while (pme_lb->start > 0 && pme_lb->setup[pme_lb->start-1].cycles == 0)
417 pme_lb->end = pme_lb->n;
418 if (pme_lb->setup[pme_lb->end-1].count > 0 &&
419 pme_lb->setup[pme_lb->end-1].cycles >
420 pme_lb->setup[pme_lb->fastest].cycles*PME_LB_SLOW_FAC)
427 /* Next we want to choose setup pme_lb->start, but as we will increase
428 * pme_ln->cur by one right after returning, we subtract 1 here.
430 pme_lb->cur = pme_lb->start - 1;
433 gmx_bool pme_load_balance(pme_load_balancing_t pme_lb,
440 interaction_const_t *ic,
441 nonbonded_verlet_t *nbv,
448 char buf[STRLEN], sbuf[22];
450 gmx_bool bUsesSimpleTables = TRUE;
452 if (pme_lb->stage == pme_lb->nstage)
459 gmx_sumd(1, &cycles, cr);
460 cycles /= cr->nnodes;
463 set = &pme_lb->setup[pme_lb->cur];
466 rtab = ir->rlistlong + ir->tabext;
468 if (set->count % 2 == 1)
470 /* Skip the first cycle, because the first step after a switch
471 * is much slower due to allocation and/or caching effects.
476 sprintf(buf, "step %4s: ", gmx_step_str(step, sbuf));
477 print_grid(fp_err, fp_log, buf, "timed with", set, cycles);
481 set->cycles = cycles;
485 if (cycles*PME_LB_ACCEL_TOL < set->cycles &&
486 pme_lb->stage == pme_lb->nstage - 1)
488 /* The performance went up a lot (due to e.g. DD load balancing).
489 * Add a stage, keep the minima, but rescan all setups.
495 fprintf(debug, "The performance for grid %d %d %d went from %.3f to %.1f M-cycles, this is more than %f\n"
496 "Increased the number stages to %d"
497 " and ignoring the previous performance\n",
498 set->grid[XX], set->grid[YY], set->grid[ZZ],
499 cycles*1e-6, set->cycles*1e-6, PME_LB_ACCEL_TOL,
503 set->cycles = min(set->cycles, cycles);
506 if (set->cycles < pme_lb->setup[pme_lb->fastest].cycles)
508 pme_lb->fastest = pme_lb->cur;
510 if (DOMAINDECOMP(cr))
512 /* We found a new fastest setting, ensure that with subsequent
513 * shorter cut-off's the dynamic load balancing does not make
514 * the use of the current cut-off impossible. This solution is
515 * a trade-off, as the PME load balancing and DD domain size
516 * load balancing can interact in complex ways.
517 * With the Verlet kernels, DD load imbalance will usually be
518 * mainly due to bonded interaction imbalance, which will often
519 * quickly push the domain boundaries beyond the limit for the
520 * optimal, PME load balanced, cut-off. But it could be that
521 * better overal performance can be obtained with a slightly
522 * shorter cut-off and better DD load balancing.
524 change_dd_dlb_cutoff_limit(cr);
527 cycles_fast = pme_lb->setup[pme_lb->fastest].cycles;
529 /* Check in stage 0 if we should stop scanning grids.
530 * Stop when the time is more than SLOW_FAC longer than the fastest.
532 if (pme_lb->stage == 0 && pme_lb->cur > 0 &&
533 cycles > pme_lb->setup[pme_lb->fastest].cycles*PME_LB_SLOW_FAC)
535 pme_lb->n = pme_lb->cur + 1;
536 /* Done with scanning, go to stage 1 */
537 switch_to_stage1(pme_lb);
540 if (pme_lb->stage == 0)
544 gridsize_start = set->grid[XX]*set->grid[YY]*set->grid[ZZ];
548 if (pme_lb->cur+1 < pme_lb->n)
550 /* We had already generated the next setup */
555 /* Find the next setup */
556 OK = pme_loadbal_increase_cutoff(pme_lb, ir->pme_order, cr->dd);
560 pme_lb->elimited = epmelblimPMEGRID;
564 if (OK && ir->ePBC != epbcNONE)
566 OK = (sqr(pme_lb->setup[pme_lb->cur+1].rlistlong)
567 <= max_cutoff2(ir->ePBC, state->box));
570 pme_lb->elimited = epmelblimBOX;
578 if (DOMAINDECOMP(cr))
580 OK = change_dd_cutoff(cr, state, ir,
581 pme_lb->setup[pme_lb->cur].rlistlong);
584 /* Failed: do not use this setup */
586 pme_lb->elimited = epmelblimDD;
592 /* We hit the upper limit for the cut-off,
593 * the setup should not go further than cur.
595 pme_lb->n = pme_lb->cur + 1;
596 print_loadbal_limited(fp_err, fp_log, step, pme_lb);
597 /* Switch to the next stage */
598 switch_to_stage1(pme_lb);
602 !(pme_lb->setup[pme_lb->cur].grid[XX]*
603 pme_lb->setup[pme_lb->cur].grid[YY]*
604 pme_lb->setup[pme_lb->cur].grid[ZZ] <
605 gridsize_start*PME_LB_GRID_SCALE_FAC
607 pme_lb->setup[pme_lb->cur].grid_efficiency <
608 pme_lb->setup[pme_lb->cur-1].grid_efficiency*PME_LB_GRID_EFFICIENCY_REL_FAC));
611 if (pme_lb->stage > 0 && pme_lb->end == 1)
614 pme_lb->stage = pme_lb->nstage;
616 else if (pme_lb->stage > 0 && pme_lb->end > 1)
618 /* If stage = nstage-1:
619 * scan over all setups, rerunning only those setups
620 * which are not much slower than the fastest
627 if (pme_lb->cur == pme_lb->end)
630 pme_lb->cur = pme_lb->start;
633 while (pme_lb->stage == pme_lb->nstage - 1 &&
634 pme_lb->setup[pme_lb->cur].count > 0 &&
635 pme_lb->setup[pme_lb->cur].cycles > cycles_fast*PME_LB_SLOW_FAC);
637 if (pme_lb->stage == pme_lb->nstage)
639 /* We are done optimizing, use the fastest setup we found */
640 pme_lb->cur = pme_lb->fastest;
644 if (DOMAINDECOMP(cr) && pme_lb->stage > 0)
646 OK = change_dd_cutoff(cr, state, ir, pme_lb->setup[pme_lb->cur].rlistlong);
649 /* Failsafe solution */
650 if (pme_lb->cur > 1 && pme_lb->stage == pme_lb->nstage)
656 pme_lb->end = pme_lb->cur;
657 pme_lb->cur = pme_lb->start;
658 pme_lb->elimited = epmelblimDD;
659 print_loadbal_limited(fp_err, fp_log, step, pme_lb);
663 /* Change the Coulomb cut-off and the PME grid */
665 set = &pme_lb->setup[pme_lb->cur];
667 ic->rcoulomb = set->rcut_coulomb;
668 ic->rlist = set->rlist;
669 ic->rlistlong = set->rlistlong;
670 ir->nstcalclr = set->nstcalclr;
671 ic->ewaldcoeff_q = set->ewaldcoeff_q;
672 /* TODO: centralize the code that sets the potentials shifts */
673 if (ic->coulomb_modifier == eintmodPOTSHIFT)
675 ic->sh_ewald = gmx_erfc(ic->ewaldcoeff_q*ic->rcoulomb);
677 if (EVDW_PME(ic->vdwtype))
679 /* We have PME for both Coulomb and VdW, set rvdw equal to rcoulomb */
680 ic->rvdw = set->rcut_coulomb;
681 ic->ewaldcoeff_lj = set->ewaldcoeff_lj;
682 if (ic->vdw_modifier == eintmodPOTSHIFT)
686 ic->dispersion_shift.cpot = -pow(ic->rvdw, -6.0);
687 ic->repulsion_shift.cpot = -pow(ic->rvdw, -12.0);
688 ic->sh_invrc6 = -ic->dispersion_shift.cpot;
689 crc2 = sqr(ic->ewaldcoeff_lj*ic->rvdw);
690 ic->sh_lj_ewald = (exp(-crc2)*(1 + crc2 + 0.5*crc2*crc2) - 1)*pow(ic->rvdw, -6.0);
694 bUsesSimpleTables = uses_simple_tables(ir->cutoff_scheme, nbv, 0);
695 if (pme_lb->cutoff_scheme == ecutsVERLET &&
696 nbv->grp[0].kernel_type == nbnxnk8x8x8_CUDA)
698 nbnxn_cuda_pme_loadbal_update_param(nbv->cu_nbv, ic);
700 /* With tMPI + GPUs some ranks may be sharing GPU(s) and therefore
701 * also sharing texture references. To keep the code simple, we don't
702 * treat texture references as shared resources, but this means that
703 * the coulomb_tab texture ref will get updated by multiple threads.
704 * Hence, to ensure that the non-bonded kernels don't start before all
705 * texture binding operations are finished, we need to wait for all ranks
706 * to arrive here before continuing.
708 * Note that we could omit this barrier if GPUs are not shared (or
709 * texture objects are used), but as this is initialization code, there
710 * is not point in complicating things.
712 #ifdef GMX_THREAD_MPI
717 #endif /* GMX_THREAD_MPI */
720 /* Usually we won't need the simple tables with GPUs.
721 * But we do with hybrid acceleration and with free energy.
722 * To avoid bugs, we always re-initialize the simple tables here.
724 init_interaction_const_tables(NULL, ic, bUsesSimpleTables, rtab);
726 if (cr->duty & DUTY_PME)
728 if (pme_lb->setup[pme_lb->cur].pmedata == NULL)
730 /* Generate a new PME data structure,
731 * copying part of the old pointers.
733 gmx_pme_reinit(&set->pmedata,
734 cr, pme_lb->setup[0].pmedata, ir,
737 *pmedata = set->pmedata;
741 /* Tell our PME-only node to switch grid */
742 gmx_pme_send_switchgrid(cr, set->grid, set->ewaldcoeff_q, set->ewaldcoeff_lj);
747 print_grid(NULL, debug, "", "switched to", set, -1);
750 if (pme_lb->stage == pme_lb->nstage)
752 print_grid(fp_err, fp_log, "", "optimal", set, -1);
758 void restart_pme_loadbal(pme_load_balancing_t pme_lb, int n)
763 static int pme_grid_points(const pme_setup_t *setup)
765 return setup->grid[XX]*setup->grid[YY]*setup->grid[ZZ];
768 static real pme_loadbal_rlist(const pme_setup_t *setup)
770 /* With the group cut-off scheme we can have twin-range either
771 * for Coulomb or for VdW, so we need a check here.
772 * With the Verlet cut-off scheme rlist=rlistlong.
774 if (setup->rcut_coulomb > setup->rlist)
776 return setup->rlistlong;
784 static void print_pme_loadbal_setting(FILE *fplog,
786 const pme_setup_t *setup)
789 " %-7s %6.3f nm %6.3f nm %3d %3d %3d %5.3f nm %5.3f nm\n",
791 setup->rcut_coulomb, pme_loadbal_rlist(setup),
792 setup->grid[XX], setup->grid[YY], setup->grid[ZZ],
793 setup->spacing, 1/setup->ewaldcoeff_q);
796 static void print_pme_loadbal_settings(pme_load_balancing_t pme_lb,
799 gmx_bool bNonBondedOnGPU)
801 double pp_ratio, grid_ratio;
803 pp_ratio = pow(pme_loadbal_rlist(&pme_lb->setup[pme_lb->cur])/pme_loadbal_rlist(&pme_lb->setup[0]), 3.0);
804 grid_ratio = pme_grid_points(&pme_lb->setup[pme_lb->cur])/
805 (double)pme_grid_points(&pme_lb->setup[0]);
807 fprintf(fplog, "\n");
808 fprintf(fplog, " P P - P M E L O A D B A L A N C I N G\n");
809 fprintf(fplog, "\n");
810 /* Here we only warn when the optimal setting is the last one */
811 if (pme_lb->elimited != epmelblimNO &&
812 pme_lb->cur == pme_loadbal_end(pme_lb)-1)
814 fprintf(fplog, " NOTE: The PP/PME load balancing was limited by the %s,\n",
815 pmelblim_str[pme_lb->elimited]);
816 fprintf(fplog, " you might not have reached a good load balance.\n");
817 if (pme_lb->elimited == epmelblimDD)
819 fprintf(fplog, " Try different mdrun -dd settings or lower the -dds value.\n");
821 fprintf(fplog, "\n");
823 fprintf(fplog, " PP/PME load balancing changed the cut-off and PME settings:\n");
824 fprintf(fplog, " particle-particle PME\n");
825 fprintf(fplog, " rcoulomb rlist grid spacing 1/beta\n");
826 print_pme_loadbal_setting(fplog, "initial", &pme_lb->setup[0]);
827 print_pme_loadbal_setting(fplog, "final", &pme_lb->setup[pme_lb->cur]);
828 fprintf(fplog, " cost-ratio %4.2f %4.2f\n",
829 pp_ratio, grid_ratio);
830 fprintf(fplog, " (note that these numbers concern only part of the total PP and PME load)\n");
832 if (pp_ratio > 1.5 && !bNonBondedOnGPU)
834 md_print_warn(cr, fplog,
835 "NOTE: PME load balancing increased the non-bonded workload by more than 50%%.\n"
836 " For better performance, use (more) PME ranks (mdrun -npme),\n"
837 " or if you are beyond the scaling limit, use fewer total ranks (or nodes).\n");
841 fprintf(fplog, "\n");
845 void pme_loadbal_done(pme_load_balancing_t pme_lb,
846 t_commrec *cr, FILE *fplog,
847 gmx_bool bNonBondedOnGPU)
849 if (fplog != NULL && (pme_lb->cur > 0 || pme_lb->elimited != epmelblimNO))
851 print_pme_loadbal_settings(pme_lb, cr, fplog, bNonBondedOnGPU);
854 /* TODO: Here we should free all pointers in pme_lb,
855 * but as it contains pme data structures,
856 * we need to first make pme.c free all data.