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50 #include "nonbonded.h"
65 #include "gmx_omp_nthreads.h"
80 gmx_grppairener_t *grppener,
82 gmx_bool bDoLongRangeNS)
88 if (!fr->ns.nblist_initialized)
90 init_neighbor_list(fp, fr, md->homenr);
98 nsearch = search_neighbours(fp, fr, x, box, top, groups, cr, nrnb, md,
99 lambda, dvdlambda, grppener,
100 bFillGrid, bDoLongRangeNS, TRUE);
103 fprintf(debug, "nsearch = %d\n", nsearch);
106 /* Check whether we have to do dynamic load balancing */
107 /*if ((nsb->nstDlb > 0) && (mod(step,nsb->nstDlb) == 0))
108 count_nb(cr,nsb,&(top->blocks[ebCGS]),nns,fr->nlr,
109 &(top->idef),opts->ngener);
111 if (fr->ns.dump_nl > 0)
113 dump_nblist(fp, cr, fr, fr->ns.dump_nl);
117 static void reduce_thread_forces(int n, rvec *f,
120 int efpt_ind, real *dvdl,
121 int nthreads, f_thread_t *f_t)
125 /* This reduction can run over any number of threads */
126 #pragma omp parallel for num_threads(gmx_omp_nthreads_get(emntBonded)) private(t) schedule(static)
127 for (i = 0; i < n; i++)
129 for (t = 1; t < nthreads; t++)
131 rvec_inc(f[i], f_t[t].f[i]);
134 for (t = 1; t < nthreads; t++)
136 *Vcorr += f_t[t].Vcorr;
137 *dvdl += f_t[t].dvdl[efpt_ind];
138 m_add(vir, f_t[t].vir, vir);
142 void do_force_lowlevel(FILE *fplog, gmx_large_int_t step,
143 t_forcerec *fr, t_inputrec *ir,
144 t_idef *idef, t_commrec *cr,
145 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
148 rvec x[], history_t *hist,
151 gmx_enerdata_t *enerd,
169 gmx_bool bDoEpot, bSepDVDL, bSB;
173 real Vsr, Vlr, Vcorr = 0;
177 double clam_i, vlam_i;
178 real dvdl_dum[efptNR], dvdl, dvdl_nb[efptNR], lam_i[efptNR];
182 double t0 = 0.0, t1, t2, t3; /* time measurement for coarse load balancing */
185 #define PRINT_SEPDVDL(s, v, dvdlambda) if (bSepDVDL) {fprintf(fplog, sepdvdlformat, s, v, dvdlambda); }
188 set_pbc(&pbc, fr->ePBC, box);
190 /* reset free energy components */
191 for (i = 0; i < efptNR; i++)
198 for (i = 0; (i < DIM); i++)
200 box_size[i] = box[i][i];
203 bSepDVDL = (fr->bSepDVDL && do_per_step(step, ir->nstlog));
206 /* do QMMM first if requested */
209 enerd->term[F_EQM] = calculate_QMMM(cr, x, f, fr, md);
214 fprintf(fplog, "Step %s: non-bonded V and dVdl for node %d:\n",
215 gmx_step_str(step, buf), cr->nodeid);
218 /* Call the short range functions all in one go. */
221 /*#define TAKETIME ((cr->npmenodes) && (fr->timesteps < 12))*/
222 #define TAKETIME FALSE
225 MPI_Barrier(cr->mpi_comm_mygroup);
232 /* foreign lambda component for walls */
233 dvdl = do_walls(ir, fr, box, md, x, f, lambda[efptVDW],
234 enerd->grpp.ener[egLJSR], nrnb);
235 PRINT_SEPDVDL("Walls", 0.0, dvdl);
236 enerd->dvdl_lin[efptVDW] += dvdl;
239 /* If doing GB, reset dvda and calculate the Born radii */
240 if (ir->implicit_solvent)
242 wallcycle_sub_start(wcycle, ewcsNONBONDED);
244 for (i = 0; i < born->nr; i++)
251 calc_gb_rad(cr, fr, ir, top, atype, x, &(fr->gblist), born, md, nrnb);
254 wallcycle_sub_stop(wcycle, ewcsNONBONDED);
258 /* We only do non-bonded calculation with group scheme here, the verlet
259 * calls are done from do_force_cutsVERLET(). */
260 if (fr->cutoff_scheme == ecutsGROUP && (flags & GMX_FORCE_NONBONDED))
263 /* Add short-range interactions */
264 donb_flags |= GMX_NONBONDED_DO_SR;
266 if (flags & GMX_FORCE_FORCES)
268 donb_flags |= GMX_NONBONDED_DO_FORCE;
270 if (flags & GMX_FORCE_ENERGY)
272 donb_flags |= GMX_NONBONDED_DO_POTENTIAL;
274 if (flags & GMX_FORCE_DO_LR)
276 donb_flags |= GMX_NONBONDED_DO_LR;
279 wallcycle_sub_start(wcycle, ewcsNONBONDED);
280 do_nonbonded(cr, fr, x, f, f_longrange, md, excl,
281 &enerd->grpp, box_size, nrnb,
282 lambda, dvdl_nb, -1, -1, donb_flags);
284 /* If we do foreign lambda and we have soft-core interactions
285 * we have to recalculate the (non-linear) energies contributions.
287 if (fepvals->n_lambda > 0 && (flags & GMX_FORCE_DHDL) && fepvals->sc_alpha != 0)
289 for (i = 0; i < enerd->n_lambda; i++)
291 for (j = 0; j < efptNR; j++)
293 lam_i[j] = (i == 0 ? lambda[j] : fepvals->all_lambda[j][i-1]);
295 reset_foreign_enerdata(enerd);
296 do_nonbonded(cr, fr, x, f, f_longrange, md, excl,
297 &(enerd->foreign_grpp), box_size, nrnb,
298 lam_i, dvdl_dum, -1, -1,
299 (donb_flags & ~GMX_NONBONDED_DO_FORCE) | GMX_NONBONDED_DO_FOREIGNLAMBDA);
300 sum_epot(&ir->opts, &(enerd->foreign_grpp), enerd->foreign_term);
301 enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT];
304 wallcycle_sub_stop(wcycle, ewcsNONBONDED);
308 /* If we are doing GB, calculate bonded forces and apply corrections
309 * to the solvation forces */
310 /* MRS: Eventually, many need to include free energy contribution here! */
311 if (ir->implicit_solvent)
313 wallcycle_sub_start(wcycle, ewcsBONDED);
314 calc_gb_forces(cr, md, born, top, atype, x, f, fr, idef,
315 ir->gb_algorithm, ir->sa_algorithm, nrnb, bBornRadii, &pbc, graph, enerd);
316 wallcycle_sub_stop(wcycle, ewcsBONDED);
327 if (fepvals->sc_alpha != 0)
329 enerd->dvdl_nonlin[efptVDW] += dvdl_nb[efptVDW];
333 enerd->dvdl_lin[efptVDW] += dvdl_nb[efptVDW];
336 if (fepvals->sc_alpha != 0)
338 /* even though coulomb part is linear, we already added it, beacuse we
339 need to go through the vdw calculation anyway */
341 enerd->dvdl_nonlin[efptCOUL] += dvdl_nb[efptCOUL];
345 enerd->dvdl_lin[efptCOUL] += dvdl_nb[efptCOUL];
351 for (i = 0; i < enerd->grpp.nener; i++)
355 enerd->grpp.ener[egBHAMSR][i] :
356 enerd->grpp.ener[egLJSR][i])
357 + enerd->grpp.ener[egCOULSR][i] + enerd->grpp.ener[egGB][i];
359 dvdlsum = dvdl_nb[efptVDW] + dvdl_nb[efptCOUL];
360 PRINT_SEPDVDL("VdW and Coulomb SR particle-p.", Vsr, dvdlsum);
367 pr_rvecs(debug, 0, "fshift after SR", fr->fshift, SHIFTS);
370 /* Shift the coordinates. Must be done before bonded forces and PPPM,
371 * but is also necessary for SHAKE and update, therefore it can NOT
372 * go when no bonded forces have to be evaluated.
375 /* Here sometimes we would not need to shift with NBFonly,
376 * but we do so anyhow for consistency of the returned coordinates.
380 shift_self(graph, box, x);
383 inc_nrnb(nrnb, eNR_SHIFTX, 2*graph->nnodes);
387 inc_nrnb(nrnb, eNR_SHIFTX, graph->nnodes);
390 /* Check whether we need to do bondeds or correct for exclusions */
392 ((flags & GMX_FORCE_BONDED)
393 || EEL_RF(fr->eeltype) || EEL_FULL(fr->eeltype)))
395 /* Since all atoms are in the rectangular or triclinic unit-cell,
396 * only single box vector shifts (2 in x) are required.
398 set_pbc_dd(&pbc, fr->ePBC, cr->dd, TRUE, box);
402 if (flags & GMX_FORCE_BONDED)
404 wallcycle_sub_start(wcycle, ewcsBONDED);
405 calc_bonds(fplog, cr->ms,
406 idef, x, hist, f, fr, &pbc, graph, enerd, nrnb, lambda, md, fcd,
407 DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL, atype, born,
409 fr->bSepDVDL && do_per_step(step, ir->nstlog), step);
411 /* Check if we have to determine energy differences
412 * at foreign lambda's.
414 if (fepvals->n_lambda > 0 && (flags & GMX_FORCE_DHDL) &&
415 idef->ilsort != ilsortNO_FE)
417 if (idef->ilsort != ilsortFE_SORTED)
419 gmx_incons("The bonded interactions are not sorted for free energy");
421 for (i = 0; i < enerd->n_lambda; i++)
423 reset_foreign_enerdata(enerd);
424 for (j = 0; j < efptNR; j++)
426 lam_i[j] = (i == 0 ? lambda[j] : fepvals->all_lambda[j][i-1]);
428 calc_bonds_lambda(fplog, idef, x, fr, &pbc, graph, &(enerd->foreign_grpp), enerd->foreign_term, nrnb, lam_i, md,
429 fcd, DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL);
430 sum_epot(&ir->opts, &(enerd->foreign_grpp), enerd->foreign_term);
431 enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT];
436 wallcycle_sub_stop(wcycle, ewcsBONDED);
442 if (EEL_FULL(fr->eeltype))
444 bSB = (ir->nwall == 2);
448 svmul(ir->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]);
449 box_size[ZZ] *= ir->wall_ewald_zfac;
452 clear_mat(fr->vir_el_recip);
459 /* With the Verlet scheme exclusion forces are calculated
460 * in the non-bonded kernel.
462 /* The TPI molecule does not have exclusions with the rest
463 * of the system and no intra-molecular PME grid contributions
464 * will be calculated in gmx_pme_calc_energy.
466 if ((ir->cutoff_scheme == ecutsGROUP && fr->n_tpi == 0) ||
467 ir->ewald_geometry != eewg3D ||
468 ir->epsilon_surface != 0)
472 wallcycle_sub_start(wcycle, ewcsEWALD_CORRECTION);
476 gmx_fatal(FARGS, "TPI with PME currently only works in a 3D geometry with tin-foil boundary conditions");
479 nthreads = gmx_omp_nthreads_get(emntBonded);
480 #pragma omp parallel for num_threads(nthreads) schedule(static)
481 for (t = 0; t < nthreads; t++)
486 real *Vcorrt, *dvdlt;
489 fnv = fr->f_novirsum;
490 vir = &fr->vir_el_recip;
497 vir = &fr->f_t[t].vir;
498 Vcorrt = &fr->f_t[t].Vcorr;
499 dvdlt = &fr->f_t[t].dvdl[efptCOUL];
500 for (i = 0; i < fr->natoms_force; i++)
508 ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1],
511 md->nChargePerturbed ? md->chargeB : NULL,
512 ir->cutoff_scheme != ecutsVERLET,
513 excl, x, bSB ? boxs : box, mu_tot,
517 lambda[efptCOUL], dvdlt);
521 reduce_thread_forces(fr->natoms_force, fr->f_novirsum,
523 &Vcorr, efptCOUL, &dvdl,
527 wallcycle_sub_stop(wcycle, ewcsEWALD_CORRECTION);
532 Vcorr += ewald_charge_correction(cr, fr, lambda[efptCOUL], box,
533 &dvdl, fr->vir_el_recip);
536 PRINT_SEPDVDL("Ewald excl./charge/dip. corr.", Vcorr, dvdl);
537 enerd->dvdl_lin[efptCOUL] += dvdl;
548 case eelPMEUSERSWITCH:
550 if (cr->duty & DUTY_PME)
552 assert(fr->n_tpi >= 0);
553 if (fr->n_tpi == 0 || (flags & GMX_FORCE_STATECHANGED))
555 pme_flags = GMX_PME_SPREAD_Q | GMX_PME_SOLVE;
556 if (flags & GMX_FORCE_FORCES)
558 pme_flags |= GMX_PME_CALC_F;
560 if (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY))
562 pme_flags |= GMX_PME_CALC_ENER_VIR;
566 /* We don't calculate f, but we do want the potential */
567 pme_flags |= GMX_PME_CALC_POT;
569 wallcycle_start(wcycle, ewcPMEMESH);
570 status = gmx_pme_do(fr->pmedata,
571 md->start, md->homenr - fr->n_tpi,
573 md->chargeA, md->chargeB,
574 bSB ? boxs : box, cr,
575 DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0,
576 DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0,
578 fr->vir_el_recip, fr->ewaldcoeff,
579 &Vlr, lambda[efptCOUL], &dvdl,
581 *cycles_pme = wallcycle_stop(wcycle, ewcPMEMESH);
583 /* We should try to do as little computation after
584 * this as possible, because parallel PME synchronizes
585 * the nodes, so we want all load imbalance of the rest
586 * of the force calculation to be before the PME call.
587 * DD load balancing is done on the whole time of
588 * the force call (without PME).
593 /* Determine the PME grid energy of the test molecule
594 * with the PME grid potential of the other charges.
596 gmx_pme_calc_energy(fr->pmedata, fr->n_tpi,
597 x + md->homenr - fr->n_tpi,
598 md->chargeA + md->homenr - fr->n_tpi,
601 PRINT_SEPDVDL("PME mesh", Vlr, dvdl);
605 Vlr = do_ewald(fplog, FALSE, ir, x, fr->f_novirsum,
606 md->chargeA, md->chargeB,
607 box_size, cr, md->homenr,
608 fr->vir_el_recip, fr->ewaldcoeff,
609 lambda[efptCOUL], &dvdl, fr->ewald_table);
610 PRINT_SEPDVDL("Ewald long-range", Vlr, dvdl);
613 gmx_fatal(FARGS, "No such electrostatics method implemented %s",
614 eel_names[fr->eeltype]);
618 gmx_fatal(FARGS, "Error %d in long range electrostatics routine %s",
619 status, EELTYPE(fr->eeltype));
621 /* Note that with separate PME nodes we get the real energies later */
622 enerd->dvdl_lin[efptCOUL] += dvdl;
623 enerd->term[F_COUL_RECIP] = Vlr + Vcorr;
626 fprintf(debug, "Vlr = %g, Vcorr = %g, Vlr_corr = %g\n",
627 Vlr, Vcorr, enerd->term[F_COUL_RECIP]);
628 pr_rvecs(debug, 0, "vir_el_recip after corr", fr->vir_el_recip, DIM);
629 pr_rvecs(debug, 0, "fshift after LR Corrections", fr->fshift, SHIFTS);
634 if (EEL_RF(fr->eeltype))
636 /* With the Verlet scheme exclusion forces are calculated
637 * in the non-bonded kernel.
639 if (ir->cutoff_scheme != ecutsVERLET && fr->eeltype != eelRF_NEC)
642 enerd->term[F_RF_EXCL] =
643 RF_excl_correction(fplog, fr, graph, md, excl, x, f,
644 fr->fshift, &pbc, lambda[efptCOUL], &dvdl);
647 enerd->dvdl_lin[efptCOUL] += dvdl;
648 PRINT_SEPDVDL("RF exclusion correction",
649 enerd->term[F_RF_EXCL], dvdl);
657 print_nrnb(debug, nrnb);
665 MPI_Barrier(cr->mpi_comm_mygroup);
668 if (fr->timesteps == 11)
670 fprintf(stderr, "* PP load balancing info: node %d, step %s, rel wait time=%3.0f%% , load string value: %7.2f\n",
671 cr->nodeid, gmx_step_str(fr->timesteps, buf),
672 100*fr->t_wait/(fr->t_wait+fr->t_fnbf),
673 (fr->t_fnbf+fr->t_wait)/fr->t_fnbf);
681 pr_rvecs(debug, 0, "fshift after bondeds", fr->fshift, SHIFTS);
686 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd)
690 for (i = 0; i < F_NRE; i++)
693 enerd->foreign_term[i] = 0;
697 for (i = 0; i < efptNR; i++)
699 enerd->dvdl_lin[i] = 0;
700 enerd->dvdl_nonlin[i] = 0;
706 fprintf(debug, "Creating %d sized group matrix for energies\n", n2);
708 enerd->grpp.nener = n2;
709 enerd->foreign_grpp.nener = n2;
710 for (i = 0; (i < egNR); i++)
712 snew(enerd->grpp.ener[i], n2);
713 snew(enerd->foreign_grpp.ener[i], n2);
718 enerd->n_lambda = 1 + n_lambda;
719 snew(enerd->enerpart_lambda, enerd->n_lambda);
727 void destroy_enerdata(gmx_enerdata_t *enerd)
731 for (i = 0; (i < egNR); i++)
733 sfree(enerd->grpp.ener[i]);
736 for (i = 0; (i < egNR); i++)
738 sfree(enerd->foreign_grpp.ener[i]);
743 sfree(enerd->enerpart_lambda);
747 static real sum_v(int n, real v[])
753 for (i = 0; (i < n); i++)
761 void sum_epot(t_grpopts *opts, gmx_grppairener_t *grpp, real *epot)
765 /* Accumulate energies */
766 epot[F_COUL_SR] = sum_v(grpp->nener, grpp->ener[egCOULSR]);
767 epot[F_LJ] = sum_v(grpp->nener, grpp->ener[egLJSR]);
768 epot[F_LJ14] = sum_v(grpp->nener, grpp->ener[egLJ14]);
769 epot[F_COUL14] = sum_v(grpp->nener, grpp->ener[egCOUL14]);
770 epot[F_COUL_LR] = sum_v(grpp->nener, grpp->ener[egCOULLR]);
771 epot[F_LJ_LR] = sum_v(grpp->nener, grpp->ener[egLJLR]);
772 /* We have already added 1-2,1-3, and 1-4 terms to F_GBPOL */
773 epot[F_GBPOL] += sum_v(grpp->nener, grpp->ener[egGB]);
775 /* lattice part of LR doesnt belong to any group
776 * and has been added earlier
778 epot[F_BHAM] = sum_v(grpp->nener, grpp->ener[egBHAMSR]);
779 epot[F_BHAM_LR] = sum_v(grpp->nener, grpp->ener[egBHAMLR]);
782 for (i = 0; (i < F_EPOT); i++)
784 if (i != F_DISRESVIOL && i != F_ORIRESDEV)
786 epot[F_EPOT] += epot[i];
791 void sum_dhdl(gmx_enerdata_t *enerd, real *lambda, t_lambda *fepvals)
796 enerd->dvdl_lin[efptVDW] += enerd->term[F_DVDL_VDW]; /* include dispersion correction */
797 enerd->term[F_DVDL] = 0.0;
798 for (i = 0; i < efptNR; i++)
800 if (fepvals->separate_dvdl[i])
802 /* could this be done more readably/compactly? */
815 index = F_DVDL_BONDED;
817 case (efptRESTRAINT):
818 index = F_DVDL_RESTRAINT;
824 enerd->term[index] = enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
827 fprintf(debug, "dvdl-%s[%2d]: %f: non-linear %f + linear %f\n",
828 efpt_names[i], i, enerd->term[index], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
833 enerd->term[F_DVDL] += enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
836 fprintf(debug, "dvd-%sl[%2d]: %f: non-linear %f + linear %f\n",
837 efpt_names[0], i, enerd->term[F_DVDL], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
842 /* Notes on the foreign lambda free energy difference evaluation:
843 * Adding the potential and ekin terms that depend linearly on lambda
844 * as delta lam * dvdl to the energy differences is exact.
845 * For the constraints this is not exact, but we have no other option
846 * without literally changing the lengths and reevaluating the energies at each step.
847 * (try to remedy this post 4.6 - MRS)
848 * For the non-bonded LR term we assume that the soft-core (if present)
849 * no longer affects the energy beyond the short-range cut-off,
850 * which is a very good approximation (except for exotic settings).
851 * (investigate how to overcome this post 4.6 - MRS)
853 if (fepvals->separate_dvdl[efptBONDED])
855 enerd->term[F_DVDL_BONDED] += enerd->term[F_DVDL_CONSTR];
859 enerd->term[F_DVDL] += enerd->term[F_DVDL_CONSTR];
861 enerd->term[F_DVDL_CONSTR] = 0;
863 for (i = 0; i < fepvals->n_lambda; i++)
864 { /* note we are iterating over fepvals here!
865 For the current lam, dlam = 0 automatically,
866 so we don't need to add anything to the
867 enerd->enerpart_lambda[0] */
869 /* we don't need to worry about dvdl_lin contributions to dE at
870 current lambda, because the contributions to the current
871 lambda are automatically zeroed */
873 for (j = 0; j < efptNR; j++)
875 /* Note that this loop is over all dhdl components, not just the separated ones */
876 dlam = (fepvals->all_lambda[j][i]-lambda[j]);
877 enerd->enerpart_lambda[i+1] += dlam*enerd->dvdl_lin[j];
880 fprintf(debug, "enerdiff lam %g: (%15s), non-linear %f linear %f*%f\n",
881 fepvals->all_lambda[j][i], efpt_names[j],
882 (enerd->enerpart_lambda[i+1] - enerd->enerpart_lambda[0]),
883 dlam, enerd->dvdl_lin[j]);
890 void reset_foreign_enerdata(gmx_enerdata_t *enerd)
894 /* First reset all foreign energy components. Foreign energies always called on
895 neighbor search steps */
896 for (i = 0; (i < egNR); i++)
898 for (j = 0; (j < enerd->grpp.nener); j++)
900 enerd->foreign_grpp.ener[i][j] = 0.0;
904 /* potential energy components */
905 for (i = 0; (i <= F_EPOT); i++)
907 enerd->foreign_term[i] = 0.0;
911 void reset_enerdata(t_grpopts *opts,
912 t_forcerec *fr, gmx_bool bNS,
913 gmx_enerdata_t *enerd,
919 /* First reset all energy components, except for the long range terms
920 * on the master at non neighbor search steps, since the long range
921 * terms have already been summed at the last neighbor search step.
923 bKeepLR = (fr->bTwinRange && !bNS);
924 for (i = 0; (i < egNR); i++)
926 if (!(bKeepLR && bMaster && (i == egCOULLR || i == egLJLR)))
928 for (j = 0; (j < enerd->grpp.nener); j++)
930 enerd->grpp.ener[i][j] = 0.0;
934 for (i = 0; i < efptNR; i++)
936 enerd->dvdl_lin[i] = 0.0;
937 enerd->dvdl_nonlin[i] = 0.0;
940 /* Normal potential energy components */
941 for (i = 0; (i <= F_EPOT); i++)
943 enerd->term[i] = 0.0;
945 /* Initialize the dVdlambda term with the long range contribution */
946 /* Initialize the dvdl term with the long range contribution */
947 enerd->term[F_DVDL] = 0.0;
948 enerd->term[F_DVDL_COUL] = 0.0;
949 enerd->term[F_DVDL_VDW] = 0.0;
950 enerd->term[F_DVDL_BONDED] = 0.0;
951 enerd->term[F_DVDL_RESTRAINT] = 0.0;
952 enerd->term[F_DKDL] = 0.0;
953 if (enerd->n_lambda > 0)
955 for (i = 0; i < enerd->n_lambda; i++)
957 enerd->enerpart_lambda[i] = 0.0;
960 /* reset foreign energy data - separate function since we also call it elsewhere */
961 reset_foreign_enerdata(enerd);