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39 #include "gromacs/legacyheaders/force.h"
47 #include "gromacs/domdec/domdec.h"
48 #include "gromacs/ewald/ewald.h"
49 #include "gromacs/ewald/long-range-correction.h"
50 #include "gromacs/ewald/pme.h"
51 #include "gromacs/legacyheaders/gmx_omp_nthreads.h"
52 #include "gromacs/legacyheaders/macros.h"
53 #include "gromacs/legacyheaders/mdrun.h"
54 #include "gromacs/legacyheaders/names.h"
55 #include "gromacs/legacyheaders/network.h"
56 #include "gromacs/legacyheaders/nonbonded.h"
57 #include "gromacs/legacyheaders/nrnb.h"
58 #include "gromacs/legacyheaders/ns.h"
59 #include "gromacs/legacyheaders/qmmm.h"
60 #include "gromacs/legacyheaders/txtdump.h"
61 #include "gromacs/legacyheaders/typedefs.h"
62 #include "gromacs/legacyheaders/types/commrec.h"
63 #include "gromacs/listed-forces/listed-forces.h"
64 #include "gromacs/math/vec.h"
65 #include "gromacs/mdlib/forcerec-threading.h"
66 #include "gromacs/pbcutil/ishift.h"
67 #include "gromacs/pbcutil/mshift.h"
68 #include "gromacs/pbcutil/pbc.h"
69 #include "gromacs/timing/wallcycle.h"
70 #include "gromacs/utility/fatalerror.h"
71 #include "gromacs/utility/smalloc.h"
82 gmx_bool bDoLongRangeNS)
87 if (!fr->ns.nblist_initialized)
89 init_neighbor_list(fp, fr, md->homenr);
97 nsearch = search_neighbours(fp, fr, box, top, groups, cr, nrnb, md,
98 bFillGrid, bDoLongRangeNS);
101 fprintf(debug, "nsearch = %d\n", nsearch);
104 /* Check whether we have to do dynamic load balancing */
105 /*if ((nsb->nstDlb > 0) && (mod(step,nsb->nstDlb) == 0))
106 count_nb(cr,nsb,&(top->blocks[ebCGS]),nns,fr->nlr,
107 &(top->idef),opts->ngener);
109 if (fr->ns.dump_nl > 0)
111 dump_nblist(fp, cr, fr, fr->ns.dump_nl);
115 static void reduce_thread_forces(int n, rvec *f,
116 tensor vir_q, tensor vir_lj,
117 real *Vcorr_q, real *Vcorr_lj,
118 real *dvdl_q, real *dvdl_lj,
119 int nthreads, f_thread_t *f_t)
122 int nthreads_loop gmx_unused;
124 // cppcheck-suppress unreadVariable
125 nthreads_loop = gmx_omp_nthreads_get(emntBonded);
126 /* This reduction can run over any number of threads */
127 #pragma omp parallel for num_threads(nthreads_loop) private(t) schedule(static)
128 for (i = 0; i < n; i++)
130 for (t = 1; t < nthreads; t++)
132 rvec_inc(f[i], f_t[t].f[i]);
135 for (t = 1; t < nthreads; t++)
137 *Vcorr_q += f_t[t].Vcorr_q;
138 *Vcorr_lj += f_t[t].Vcorr_lj;
139 *dvdl_q += f_t[t].dvdl[efptCOUL];
140 *dvdl_lj += f_t[t].dvdl[efptVDW];
141 m_add(vir_q, f_t[t].vir_q, vir_q);
142 m_add(vir_lj, f_t[t].vir_lj, vir_lj);
146 void do_force_lowlevel(t_forcerec *fr, t_inputrec *ir,
147 t_idef *idef, t_commrec *cr,
148 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
150 rvec x[], history_t *hist,
153 gmx_enerdata_t *enerd,
174 real dvdl_dum[efptNR], dvdl_nb[efptNR];
177 double t0 = 0.0, t1, t2, t3; /* time measurement for coarse load balancing */
180 set_pbc(&pbc, fr->ePBC, box);
182 /* reset free energy components */
183 for (i = 0; i < efptNR; i++)
190 for (i = 0; (i < DIM); i++)
192 box_size[i] = box[i][i];
197 /* do QMMM first if requested */
200 enerd->term[F_EQM] = calculate_QMMM(cr, x, f, fr);
203 /* Call the short range functions all in one go. */
206 /*#define TAKETIME ((cr->npmenodes) && (fr->timesteps < 12))*/
207 #define TAKETIME FALSE
210 MPI_Barrier(cr->mpi_comm_mygroup);
217 /* foreign lambda component for walls */
218 real dvdl_walls = do_walls(ir, fr, box, md, x, f, lambda[efptVDW],
219 enerd->grpp.ener[egLJSR], nrnb);
220 enerd->dvdl_lin[efptVDW] += dvdl_walls;
223 /* If doing GB, reset dvda and calculate the Born radii */
224 if (ir->implicit_solvent)
226 wallcycle_sub_start(wcycle, ewcsNONBONDED);
228 for (i = 0; i < born->nr; i++)
235 calc_gb_rad(cr, fr, ir, top, x, &(fr->gblist), born, md, nrnb);
238 wallcycle_sub_stop(wcycle, ewcsNONBONDED);
242 /* We only do non-bonded calculation with group scheme here, the verlet
243 * calls are done from do_force_cutsVERLET(). */
244 if (fr->cutoff_scheme == ecutsGROUP && (flags & GMX_FORCE_NONBONDED))
247 /* Add short-range interactions */
248 donb_flags |= GMX_NONBONDED_DO_SR;
250 /* Currently all group scheme kernels always calculate (shift-)forces */
251 if (flags & GMX_FORCE_FORCES)
253 donb_flags |= GMX_NONBONDED_DO_FORCE;
255 if (flags & GMX_FORCE_VIRIAL)
257 donb_flags |= GMX_NONBONDED_DO_SHIFTFORCE;
259 if (flags & GMX_FORCE_ENERGY)
261 donb_flags |= GMX_NONBONDED_DO_POTENTIAL;
263 if (flags & GMX_FORCE_DO_LR)
265 donb_flags |= GMX_NONBONDED_DO_LR;
268 wallcycle_sub_start(wcycle, ewcsNONBONDED);
269 do_nonbonded(fr, x, f, f_longrange, md, excl,
271 lambda, dvdl_nb, -1, -1, donb_flags);
273 /* If we do foreign lambda and we have soft-core interactions
274 * we have to recalculate the (non-linear) energies contributions.
276 if (fepvals->n_lambda > 0 && (flags & GMX_FORCE_DHDL) && fepvals->sc_alpha != 0)
278 for (i = 0; i < enerd->n_lambda; i++)
282 for (j = 0; j < efptNR; j++)
284 lam_i[j] = (i == 0 ? lambda[j] : fepvals->all_lambda[j][i-1]);
286 reset_foreign_enerdata(enerd);
287 do_nonbonded(fr, x, f, f_longrange, md, excl,
288 &(enerd->foreign_grpp), nrnb,
289 lam_i, dvdl_dum, -1, -1,
290 (donb_flags & ~GMX_NONBONDED_DO_FORCE) | GMX_NONBONDED_DO_FOREIGNLAMBDA);
291 sum_epot(&(enerd->foreign_grpp), enerd->foreign_term);
292 enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT];
295 wallcycle_sub_stop(wcycle, ewcsNONBONDED);
299 /* If we are doing GB, calculate bonded forces and apply corrections
300 * to the solvation forces */
301 /* MRS: Eventually, many need to include free energy contribution here! */
302 if (ir->implicit_solvent)
304 wallcycle_sub_start(wcycle, ewcsLISTED);
305 calc_gb_forces(cr, md, born, top, x, f, fr, idef,
306 ir->gb_algorithm, ir->sa_algorithm, nrnb, &pbc, graph, enerd);
307 wallcycle_sub_stop(wcycle, ewcsLISTED);
318 if (fepvals->sc_alpha != 0)
320 enerd->dvdl_nonlin[efptVDW] += dvdl_nb[efptVDW];
324 enerd->dvdl_lin[efptVDW] += dvdl_nb[efptVDW];
327 if (fepvals->sc_alpha != 0)
329 /* even though coulomb part is linear, we already added it, beacuse we
330 need to go through the vdw calculation anyway */
332 enerd->dvdl_nonlin[efptCOUL] += dvdl_nb[efptCOUL];
336 enerd->dvdl_lin[efptCOUL] += dvdl_nb[efptCOUL];
344 pr_rvecs(debug, 0, "fshift after SR", fr->fshift, SHIFTS);
347 /* Shift the coordinates. Must be done before listed forces and PPPM,
348 * but is also necessary for SHAKE and update, therefore it can NOT
349 * go when no listed forces have to be evaluated.
351 * The shifting and PBC code is deliberately not timed, since with
352 * the Verlet scheme it only takes non-zero time with triclinic
353 * boxes, and even then the time is around a factor of 100 less
354 * than the next smallest counter.
358 /* Here sometimes we would not need to shift with NBFonly,
359 * but we do so anyhow for consistency of the returned coordinates.
363 shift_self(graph, box, x);
366 inc_nrnb(nrnb, eNR_SHIFTX, 2*graph->nnodes);
370 inc_nrnb(nrnb, eNR_SHIFTX, graph->nnodes);
373 /* Check whether we need to do listed interactions or correct for exclusions */
375 ((flags & GMX_FORCE_LISTED)
376 || EEL_RF(fr->eeltype) || EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype)))
378 /* TODO There are no electrostatics methods that require this
379 transformation, when using the Verlet scheme, so update the
380 above conditional. */
381 /* Since all atoms are in the rectangular or triclinic unit-cell,
382 * only single box vector shifts (2 in x) are required.
384 set_pbc_dd(&pbc, fr->ePBC, cr->dd, TRUE, box);
388 do_force_listed(wcycle, box, ir->fepvals, cr->ms,
389 idef, (const rvec *) x, hist, f, fr,
390 &pbc, graph, enerd, nrnb, lambda, md, fcd,
391 DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL,
397 clear_mat(fr->vir_el_recip);
398 clear_mat(fr->vir_lj_recip);
400 /* Do long-range electrostatics and/or LJ-PME, including related short-range
403 if (EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype))
406 real Vlr_q = 0, Vlr_lj = 0, Vcorr_q = 0, Vcorr_lj = 0;
407 real dvdl_long_range_q = 0, dvdl_long_range_lj = 0;
409 bSB = (ir->nwall == 2);
413 svmul(ir->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]);
414 box_size[ZZ] *= ir->wall_ewald_zfac;
417 if (EEL_PME_EWALD(fr->eeltype) || EVDW_PME(fr->vdwtype))
419 real dvdl_long_range_correction_q = 0;
420 real dvdl_long_range_correction_lj = 0;
421 /* With the Verlet scheme exclusion forces are calculated
422 * in the non-bonded kernel.
424 /* The TPI molecule does not have exclusions with the rest
425 * of the system and no intra-molecular PME grid
426 * contributions will be calculated in
427 * gmx_pme_calc_energy.
429 if ((ir->cutoff_scheme == ecutsGROUP && fr->n_tpi == 0) ||
430 ir->ewald_geometry != eewg3D ||
431 ir->epsilon_surface != 0)
435 wallcycle_sub_start(wcycle, ewcsEWALD_CORRECTION);
439 gmx_fatal(FARGS, "TPI with PME currently only works in a 3D geometry with tin-foil boundary conditions");
442 nthreads = gmx_omp_nthreads_get(emntBonded);
443 #pragma omp parallel for num_threads(nthreads) schedule(static)
444 for (t = 0; t < nthreads; t++)
448 tensor *vir_q, *vir_lj;
449 real *Vcorrt_q, *Vcorrt_lj, *dvdlt_q, *dvdlt_lj;
452 fnv = fr->f_novirsum;
453 vir_q = &fr->vir_el_recip;
454 vir_lj = &fr->vir_lj_recip;
456 Vcorrt_lj = &Vcorr_lj;
457 dvdlt_q = &dvdl_long_range_correction_q;
458 dvdlt_lj = &dvdl_long_range_correction_lj;
463 vir_q = &fr->f_t[t].vir_q;
464 vir_lj = &fr->f_t[t].vir_lj;
465 Vcorrt_q = &fr->f_t[t].Vcorr_q;
466 Vcorrt_lj = &fr->f_t[t].Vcorr_lj;
467 dvdlt_q = &fr->f_t[t].dvdl[efptCOUL];
468 dvdlt_lj = &fr->f_t[t].dvdl[efptVDW];
469 for (i = 0; i < fr->natoms_force; i++)
479 ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1],
481 md->chargeA, md->chargeB,
482 md->sqrt_c6A, md->sqrt_c6B,
483 md->sigmaA, md->sigmaB,
484 md->sigma3A, md->sigma3B,
485 md->nChargePerturbed || md->nTypePerturbed,
486 ir->cutoff_scheme != ecutsVERLET,
487 excl, x, bSB ? boxs : box, mu_tot,
490 fnv, *vir_q, *vir_lj,
492 lambda[efptCOUL], lambda[efptVDW],
497 reduce_thread_forces(fr->natoms_force, fr->f_novirsum,
498 fr->vir_el_recip, fr->vir_lj_recip,
500 &dvdl_long_range_correction_q,
501 &dvdl_long_range_correction_lj,
504 wallcycle_sub_stop(wcycle, ewcsEWALD_CORRECTION);
507 if (EEL_PME_EWALD(fr->eeltype) && fr->n_tpi == 0)
509 /* This is not in a subcounter because it takes a
510 negligible and constant-sized amount of time */
511 Vcorr_q += ewald_charge_correction(cr, fr, lambda[efptCOUL], box,
512 &dvdl_long_range_correction_q,
516 enerd->dvdl_lin[efptCOUL] += dvdl_long_range_correction_q;
517 enerd->dvdl_lin[efptVDW] += dvdl_long_range_correction_lj;
519 if ((EEL_PME(fr->eeltype) || EVDW_PME(fr->vdwtype)) && (cr->duty & DUTY_PME))
521 /* Do reciprocal PME for Coulomb and/or LJ. */
522 assert(fr->n_tpi >= 0);
523 if (fr->n_tpi == 0 || (flags & GMX_FORCE_STATECHANGED))
525 pme_flags = GMX_PME_SPREAD | GMX_PME_SOLVE;
526 if (EEL_PME(fr->eeltype))
528 pme_flags |= GMX_PME_DO_COULOMB;
530 if (EVDW_PME(fr->vdwtype))
532 pme_flags |= GMX_PME_DO_LJ;
534 if (flags & GMX_FORCE_FORCES)
536 pme_flags |= GMX_PME_CALC_F;
538 if (flags & GMX_FORCE_VIRIAL)
540 pme_flags |= GMX_PME_CALC_ENER_VIR;
544 /* We don't calculate f, but we do want the potential */
545 pme_flags |= GMX_PME_CALC_POT;
547 wallcycle_start(wcycle, ewcPMEMESH);
548 status = gmx_pme_do(fr->pmedata,
549 0, md->homenr - fr->n_tpi,
551 md->chargeA, md->chargeB,
552 md->sqrt_c6A, md->sqrt_c6B,
553 md->sigmaA, md->sigmaB,
554 bSB ? boxs : box, cr,
555 DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0,
556 DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0,
558 fr->vir_el_recip, fr->ewaldcoeff_q,
559 fr->vir_lj_recip, fr->ewaldcoeff_lj,
561 lambda[efptCOUL], lambda[efptVDW],
562 &dvdl_long_range_q, &dvdl_long_range_lj, pme_flags);
563 *cycles_pme = wallcycle_stop(wcycle, ewcPMEMESH);
566 gmx_fatal(FARGS, "Error %d in reciprocal PME routine", status);
568 /* We should try to do as little computation after
569 * this as possible, because parallel PME synchronizes
570 * the nodes, so we want all load imbalance of the
571 * rest of the force calculation to be before the PME
572 * call. DD load balancing is done on the whole time
573 * of the force call (without PME).
578 if (EVDW_PME(ir->vdwtype))
581 gmx_fatal(FARGS, "Test particle insertion not implemented with LJ-PME");
583 /* Determine the PME grid energy of the test molecule
584 * with the PME grid potential of the other charges.
586 gmx_pme_calc_energy(fr->pmedata, fr->n_tpi,
587 x + md->homenr - fr->n_tpi,
588 md->chargeA + md->homenr - fr->n_tpi,
594 if (!EEL_PME(fr->eeltype) && EEL_PME_EWALD(fr->eeltype))
596 Vlr_q = do_ewald(ir, x, fr->f_novirsum,
597 md->chargeA, md->chargeB,
598 box_size, cr, md->homenr,
599 fr->vir_el_recip, fr->ewaldcoeff_q,
600 lambda[efptCOUL], &dvdl_long_range_q, fr->ewald_table);
603 /* Note that with separate PME nodes we get the real energies later */
604 enerd->dvdl_lin[efptCOUL] += dvdl_long_range_q;
605 enerd->dvdl_lin[efptVDW] += dvdl_long_range_lj;
606 enerd->term[F_COUL_RECIP] = Vlr_q + Vcorr_q;
607 enerd->term[F_LJ_RECIP] = Vlr_lj + Vcorr_lj;
610 fprintf(debug, "Vlr_q = %g, Vcorr_q = %g, Vlr_corr_q = %g\n",
611 Vlr_q, Vcorr_q, enerd->term[F_COUL_RECIP]);
612 pr_rvecs(debug, 0, "vir_el_recip after corr", fr->vir_el_recip, DIM);
613 pr_rvecs(debug, 0, "fshift after LR Corrections", fr->fshift, SHIFTS);
614 fprintf(debug, "Vlr_lj: %g, Vcorr_lj = %g, Vlr_corr_lj = %g\n",
615 Vlr_lj, Vcorr_lj, enerd->term[F_LJ_RECIP]);
616 pr_rvecs(debug, 0, "vir_lj_recip after corr", fr->vir_lj_recip, DIM);
621 /* Is there a reaction-field exclusion correction needed? */
622 if (EEL_RF(fr->eeltype) && eelRF_NEC != fr->eeltype)
624 /* With the Verlet scheme, exclusion forces are calculated
625 * in the non-bonded kernel.
627 if (ir->cutoff_scheme != ecutsVERLET)
629 real dvdl_rf_excl = 0;
630 enerd->term[F_RF_EXCL] =
631 RF_excl_correction(fr, graph, md, excl, x, f,
632 fr->fshift, &pbc, lambda[efptCOUL], &dvdl_rf_excl);
634 enerd->dvdl_lin[efptCOUL] += dvdl_rf_excl;
643 print_nrnb(debug, nrnb);
651 MPI_Barrier(cr->mpi_comm_mygroup);
654 if (fr->timesteps == 11)
657 fprintf(stderr, "* PP load balancing info: rank %d, step %s, rel wait time=%3.0f%% , load string value: %7.2f\n",
658 cr->nodeid, gmx_step_str(fr->timesteps, buf),
659 100*fr->t_wait/(fr->t_wait+fr->t_fnbf),
660 (fr->t_fnbf+fr->t_wait)/fr->t_fnbf);
668 pr_rvecs(debug, 0, "fshift after bondeds", fr->fshift, SHIFTS);
673 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd)
677 for (i = 0; i < F_NRE; i++)
680 enerd->foreign_term[i] = 0;
684 for (i = 0; i < efptNR; i++)
686 enerd->dvdl_lin[i] = 0;
687 enerd->dvdl_nonlin[i] = 0;
693 fprintf(debug, "Creating %d sized group matrix for energies\n", n2);
695 enerd->grpp.nener = n2;
696 enerd->foreign_grpp.nener = n2;
697 for (i = 0; (i < egNR); i++)
699 snew(enerd->grpp.ener[i], n2);
700 snew(enerd->foreign_grpp.ener[i], n2);
705 enerd->n_lambda = 1 + n_lambda;
706 snew(enerd->enerpart_lambda, enerd->n_lambda);
714 void destroy_enerdata(gmx_enerdata_t *enerd)
718 for (i = 0; (i < egNR); i++)
720 sfree(enerd->grpp.ener[i]);
723 for (i = 0; (i < egNR); i++)
725 sfree(enerd->foreign_grpp.ener[i]);
730 sfree(enerd->enerpart_lambda);
734 static real sum_v(int n, real v[])
740 for (i = 0; (i < n); i++)
748 void sum_epot(gmx_grppairener_t *grpp, real *epot)
752 /* Accumulate energies */
753 epot[F_COUL_SR] = sum_v(grpp->nener, grpp->ener[egCOULSR]);
754 epot[F_LJ] = sum_v(grpp->nener, grpp->ener[egLJSR]);
755 epot[F_LJ14] = sum_v(grpp->nener, grpp->ener[egLJ14]);
756 epot[F_COUL14] = sum_v(grpp->nener, grpp->ener[egCOUL14]);
757 epot[F_COUL_LR] = sum_v(grpp->nener, grpp->ener[egCOULLR]);
758 epot[F_LJ_LR] = sum_v(grpp->nener, grpp->ener[egLJLR]);
759 /* We have already added 1-2,1-3, and 1-4 terms to F_GBPOL */
760 epot[F_GBPOL] += sum_v(grpp->nener, grpp->ener[egGB]);
762 /* lattice part of LR doesnt belong to any group
763 * and has been added earlier
765 epot[F_BHAM] = sum_v(grpp->nener, grpp->ener[egBHAMSR]);
766 epot[F_BHAM_LR] = sum_v(grpp->nener, grpp->ener[egBHAMLR]);
769 for (i = 0; (i < F_EPOT); i++)
771 if (i != F_DISRESVIOL && i != F_ORIRESDEV)
773 epot[F_EPOT] += epot[i];
778 void sum_dhdl(gmx_enerdata_t *enerd, real *lambda, t_lambda *fepvals)
783 enerd->dvdl_lin[efptVDW] += enerd->term[F_DVDL_VDW]; /* include dispersion correction */
784 enerd->term[F_DVDL] = 0.0;
785 for (i = 0; i < efptNR; i++)
787 if (fepvals->separate_dvdl[i])
789 /* could this be done more readably/compactly? */
802 index = F_DVDL_BONDED;
804 case (efptRESTRAINT):
805 index = F_DVDL_RESTRAINT;
811 enerd->term[index] = enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
814 fprintf(debug, "dvdl-%s[%2d]: %f: non-linear %f + linear %f\n",
815 efpt_names[i], i, enerd->term[index], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
820 enerd->term[F_DVDL] += enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
823 fprintf(debug, "dvd-%sl[%2d]: %f: non-linear %f + linear %f\n",
824 efpt_names[0], i, enerd->term[F_DVDL], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
829 /* Notes on the foreign lambda free energy difference evaluation:
830 * Adding the potential and ekin terms that depend linearly on lambda
831 * as delta lam * dvdl to the energy differences is exact.
832 * For the constraints this is not exact, but we have no other option
833 * without literally changing the lengths and reevaluating the energies at each step.
834 * (try to remedy this post 4.6 - MRS)
835 * For the non-bonded LR term we assume that the soft-core (if present)
836 * no longer affects the energy beyond the short-range cut-off,
837 * which is a very good approximation (except for exotic settings).
838 * (investigate how to overcome this post 4.6 - MRS)
840 if (fepvals->separate_dvdl[efptBONDED])
842 enerd->term[F_DVDL_BONDED] += enerd->term[F_DVDL_CONSTR];
846 enerd->term[F_DVDL] += enerd->term[F_DVDL_CONSTR];
848 enerd->term[F_DVDL_CONSTR] = 0;
850 for (i = 0; i < fepvals->n_lambda; i++)
852 /* note we are iterating over fepvals here!
853 For the current lam, dlam = 0 automatically,
854 so we don't need to add anything to the
855 enerd->enerpart_lambda[0] */
857 /* we don't need to worry about dvdl_lin contributions to dE at
858 current lambda, because the contributions to the current
859 lambda are automatically zeroed */
861 for (j = 0; j < efptNR; j++)
863 /* Note that this loop is over all dhdl components, not just the separated ones */
864 dlam = (fepvals->all_lambda[j][i]-lambda[j]);
865 enerd->enerpart_lambda[i+1] += dlam*enerd->dvdl_lin[j];
868 fprintf(debug, "enerdiff lam %g: (%15s), non-linear %f linear %f*%f\n",
869 fepvals->all_lambda[j][i], efpt_names[j],
870 (enerd->enerpart_lambda[i+1] - enerd->enerpart_lambda[0]),
871 dlam, enerd->dvdl_lin[j]);
878 void reset_foreign_enerdata(gmx_enerdata_t *enerd)
882 /* First reset all foreign energy components. Foreign energies always called on
883 neighbor search steps */
884 for (i = 0; (i < egNR); i++)
886 for (j = 0; (j < enerd->grpp.nener); j++)
888 enerd->foreign_grpp.ener[i][j] = 0.0;
892 /* potential energy components */
893 for (i = 0; (i <= F_EPOT); i++)
895 enerd->foreign_term[i] = 0.0;
899 void reset_enerdata(t_forcerec *fr, gmx_bool bNS,
900 gmx_enerdata_t *enerd,
906 /* First reset all energy components, except for the long range terms
907 * on the master at non neighbor search steps, since the long range
908 * terms have already been summed at the last neighbor search step.
910 bKeepLR = (fr->bTwinRange && !bNS);
911 for (i = 0; (i < egNR); i++)
913 if (!(bKeepLR && bMaster && (i == egCOULLR || i == egLJLR)))
915 for (j = 0; (j < enerd->grpp.nener); j++)
917 enerd->grpp.ener[i][j] = 0.0;
921 for (i = 0; i < efptNR; i++)
923 enerd->dvdl_lin[i] = 0.0;
924 enerd->dvdl_nonlin[i] = 0.0;
927 /* Normal potential energy components */
928 for (i = 0; (i <= F_EPOT); i++)
930 enerd->term[i] = 0.0;
932 /* Initialize the dVdlambda term with the long range contribution */
933 /* Initialize the dvdl term with the long range contribution */
934 enerd->term[F_DVDL] = 0.0;
935 enerd->term[F_DVDL_COUL] = 0.0;
936 enerd->term[F_DVDL_VDW] = 0.0;
937 enerd->term[F_DVDL_BONDED] = 0.0;
938 enerd->term[F_DVDL_RESTRAINT] = 0.0;
939 enerd->term[F_DKDL] = 0.0;
940 if (enerd->n_lambda > 0)
942 for (i = 0; i < enerd->n_lambda; i++)
944 enerd->enerpart_lambda[i] = 0.0;
947 /* reset foreign energy data - separate function since we also call it elsewhere */
948 reset_foreign_enerdata(enerd);