static void tpx2params(FILE *fp, t_inputrec *ir) { fprintf(fp, "\\subsection{Simulation settings}\n"); fprintf(fp, "A total of %g ns were simulated with a time step of %g fs.\n", ir->nsteps*ir->delta_t*0.001, 1000*ir->delta_t); fprintf(fp, "Neighbor searching was performed every %d steps.\n", ir->nstlist); fprintf(fp, "The %s algorithm was used for electrostatic interactions.\n", EELTYPE(ir->coulombtype)); fprintf(fp, "with a cut-off of %g nm.\n", ir->rcoulomb); if (ir->coulombtype == eelPME) { fprintf(fp, "A reciprocal grid of %d x %d x %d cells was used with %dth order B-spline interpolation.\n", ir->nkx, ir->nky, ir->nkz, ir->pme_order); } if (ir->rvdw > ir->rlist) { fprintf(fp, "A twin-range Van der Waals cut-off (%g/%g nm) was used, where the long range forces were updated during neighborsearching.\n", ir->rlist, ir->rvdw); } else { fprintf(fp, "A single cut-off of %g was used for Van der Waals interactions.\n", ir->rlist); } if (ir->etc != 0) { fprintf(fp, "Temperature coupling was done with the %s algorithm.\n", etcoupl_names[ir->etc]); } if (ir->epc != 0) { fprintf(fp, "Pressure coupling was done with the %s algorithm.\n", epcoupl_names[ir->epc]); } fprintf(fp, "\n\n"); }
void writeParameterInformation(TextWriter *writer, const t_inputrec &ir, bool writeFormattedText) { writeHeader(writer, "Simulation settings", "subsection", writeFormattedText); writer->writeLine(formatString("A total of %g ns were simulated with a time step of %g fs.", ir.nsteps*ir.delta_t*0.001, 1000*ir.delta_t)); writer->writeLine(formatString("Neighbor searching was performed every %d steps.", ir.nstlist)); writer->writeLine(formatString("The %s algorithm was used for electrostatic interactions.", EELTYPE(ir.coulombtype))); writer->writeLine(formatString("with a cut-off of %g nm.", ir.rcoulomb)); if (ir.coulombtype == eelPME) { writer->writeLine(formatString("A reciprocal grid of %d x %d x %d cells was used with %dth order B-spline interpolation.", ir.nkx, ir.nky, ir.nkz, ir.pme_order)); } writer->writeLine(formatString("A single cut-off of %g nm was used for Van der Waals interactions.", ir.rlist)); if (ir.etc != 0) { writer->writeLine(formatString("Temperature coupling was done with the %s algorithm.", etcoupl_names[ir.etc])); } if (ir.epc != 0) { writer->writeLine(formatString("Pressure coupling was done with the %s algorithm.", epcoupl_names[ir.epc])); } writer->ensureEmptyLine(); }
void pr_inputrec(FILE *fp,int indent,const char *title,t_inputrec *ir, gmx_bool bMDPformat) { const char *infbuf="inf"; int i; if (available(fp,ir,indent,title)) { if (!bMDPformat) indent=pr_title(fp,indent,title); PS("integrator",EI(ir->eI)); PSTEP("nsteps",ir->nsteps); PSTEP("init-step",ir->init_step); PS("ns-type",ENS(ir->ns_type)); PI("nstlist",ir->nstlist); PI("ndelta",ir->ndelta); PI("nstcomm",ir->nstcomm); PS("comm-mode",ECOM(ir->comm_mode)); PI("nstlog",ir->nstlog); PI("nstxout",ir->nstxout); PI("nstvout",ir->nstvout); PI("nstfout",ir->nstfout); PI("nstcalcenergy",ir->nstcalcenergy); PI("nstenergy",ir->nstenergy); PI("nstxtcout",ir->nstxtcout); PR("init-t",ir->init_t); PR("delta-t",ir->delta_t); PR("xtcprec",ir->xtcprec); PI("nkx",ir->nkx); PI("nky",ir->nky); PI("nkz",ir->nkz); PI("pme-order",ir->pme_order); PR("ewald-rtol",ir->ewald_rtol); PR("ewald-geometry",ir->ewald_geometry); PR("epsilon-surface",ir->epsilon_surface); PS("optimize-fft",BOOL(ir->bOptFFT)); PS("ePBC",EPBC(ir->ePBC)); PS("bPeriodicMols",BOOL(ir->bPeriodicMols)); PS("bContinuation",BOOL(ir->bContinuation)); PS("bShakeSOR",BOOL(ir->bShakeSOR)); PS("etc",ETCOUPLTYPE(ir->etc)); PI("nsttcouple",ir->nsttcouple); PS("epc",EPCOUPLTYPE(ir->epc)); PS("epctype",EPCOUPLTYPETYPE(ir->epct)); PI("nstpcouple",ir->nstpcouple); PR("tau-p",ir->tau_p); pr_matrix(fp,indent,"ref-p",ir->ref_p,bMDPformat); pr_matrix(fp,indent,"compress",ir->compress,bMDPformat); PS("refcoord-scaling",EREFSCALINGTYPE(ir->refcoord_scaling)); if (bMDPformat) fprintf(fp,"posres-com = %g %g %g\n",ir->posres_com[XX], ir->posres_com[YY],ir->posres_com[ZZ]); else pr_rvec(fp,indent,"posres-com",ir->posres_com,DIM,TRUE); if (bMDPformat) fprintf(fp,"posres-comB = %g %g %g\n",ir->posres_comB[XX], ir->posres_comB[YY],ir->posres_comB[ZZ]); else pr_rvec(fp,indent,"posres-comB",ir->posres_comB,DIM,TRUE); PI("andersen-seed",ir->andersen_seed); PR("rlist",ir->rlist); PR("rlistlong",ir->rlistlong); PR("rtpi",ir->rtpi); PS("coulombtype",EELTYPE(ir->coulombtype)); PR("rcoulomb-switch",ir->rcoulomb_switch); PR("rcoulomb",ir->rcoulomb); PS("vdwtype",EVDWTYPE(ir->vdwtype)); PR("rvdw-switch",ir->rvdw_switch); PR("rvdw",ir->rvdw); if (ir->epsilon_r != 0) PR("epsilon-r",ir->epsilon_r); else PS("epsilon-r",infbuf); if (ir->epsilon_rf != 0) PR("epsilon-rf",ir->epsilon_rf); else PS("epsilon-rf",infbuf); PR("tabext",ir->tabext); PS("implicit-solvent",EIMPLICITSOL(ir->implicit_solvent)); PS("gb-algorithm",EGBALGORITHM(ir->gb_algorithm)); PR("gb-epsilon-solvent",ir->gb_epsilon_solvent); PI("nstgbradii",ir->nstgbradii); PR("rgbradii",ir->rgbradii); PR("gb-saltconc",ir->gb_saltconc); PR("gb-obc-alpha",ir->gb_obc_alpha); PR("gb-obc-beta",ir->gb_obc_beta); PR("gb-obc-gamma",ir->gb_obc_gamma); PR("gb-dielectric-offset",ir->gb_dielectric_offset); PS("sa-algorithm",ESAALGORITHM(ir->gb_algorithm)); PR("sa-surface-tension",ir->sa_surface_tension); PS("DispCorr",EDISPCORR(ir->eDispCorr)); PS("free-energy",EFEPTYPE(ir->efep)); PR("init-lambda",ir->init_lambda); PR("delta-lambda",ir->delta_lambda); if (!bMDPformat) { PI("n-foreign-lambda",ir->n_flambda); } if (ir->n_flambda > 0) { pr_indent(fp,indent); fprintf(fp,"foreign-lambda%s",bMDPformat ? " = " : ":"); for(i=0; i<ir->n_flambda; i++) { fprintf(fp," %10g",ir->flambda[i]); } fprintf(fp,"\n"); } PR("sc-alpha",ir->sc_alpha); PI("sc-power",ir->sc_power); PR("sc-sigma",ir->sc_sigma); PR("sc-sigma-min",ir->sc_sigma_min); PI("nstdhdl", ir->nstdhdl); PS("separate-dhdl-file", SEPDHDLFILETYPE(ir->separate_dhdl_file)); PS("dhdl-derivatives", DHDLDERIVATIVESTYPE(ir->dhdl_derivatives)); PI("dh-hist-size", ir->dh_hist_size); PD("dh-hist-spacing", ir->dh_hist_spacing); PI("nwall",ir->nwall); PS("wall-type",EWALLTYPE(ir->wall_type)); PI("wall-atomtype[0]",ir->wall_atomtype[0]); PI("wall-atomtype[1]",ir->wall_atomtype[1]); PR("wall-density[0]",ir->wall_density[0]); PR("wall-density[1]",ir->wall_density[1]); PR("wall-ewald-zfac",ir->wall_ewald_zfac); PS("pull",EPULLTYPE(ir->ePull)); if (ir->ePull != epullNO) pr_pull(fp,indent,ir->pull); PS("rotation",BOOL(ir->bRot)); if (ir->bRot) pr_rot(fp,indent,ir->rot); PS("disre",EDISRETYPE(ir->eDisre)); PS("disre-weighting",EDISREWEIGHTING(ir->eDisreWeighting)); PS("disre-mixed",BOOL(ir->bDisreMixed)); PR("dr-fc",ir->dr_fc); PR("dr-tau",ir->dr_tau); PR("nstdisreout",ir->nstdisreout); PR("orires-fc",ir->orires_fc); PR("orires-tau",ir->orires_tau); PR("nstorireout",ir->nstorireout); PR("dihre-fc",ir->dihre_fc); PR("em-stepsize",ir->em_stepsize); PR("em-tol",ir->em_tol); PI("niter",ir->niter); PR("fc-stepsize",ir->fc_stepsize); PI("nstcgsteep",ir->nstcgsteep); PI("nbfgscorr",ir->nbfgscorr); PS("ConstAlg",ECONSTRTYPE(ir->eConstrAlg)); PR("shake-tol",ir->shake_tol); PI("lincs-order",ir->nProjOrder); PR("lincs-warnangle",ir->LincsWarnAngle); PI("lincs-iter",ir->nLincsIter); PR("bd-fric",ir->bd_fric); PI("ld-seed",ir->ld_seed); PR("cos-accel",ir->cos_accel); pr_matrix(fp,indent,"deform",ir->deform,bMDPformat); PS("adress",BOOL(ir->bAdress)); if (ir->bAdress){ PS("adress_type",EADRESSTYPE(ir->adress->type)); PR("adress_const_wf",ir->adress->const_wf); PR("adress_ex_width",ir->adress->ex_width); PR("adress_hy_width",ir->adress->hy_width); PS("adress_interface_correction",EADRESSICTYPE(ir->adress->icor)); PS("adress_site",EADRESSSITETYPE(ir->adress->site)); PR("adress_ex_force_cap",ir->adress->ex_forcecap); PS("adress_do_hybridpairs", BOOL(ir->adress->do_hybridpairs)); pr_rvec(fp,indent,"adress_reference_coords",ir->adress->refs,DIM,TRUE); } PI("userint1",ir->userint1); PI("userint2",ir->userint2); PI("userint3",ir->userint3); PI("userint4",ir->userint4); PR("userreal1",ir->userreal1); PR("userreal2",ir->userreal2); PR("userreal3",ir->userreal3); PR("userreal4",ir->userreal4); pr_grp_opts(fp,indent,"grpopts",&(ir->opts),bMDPformat); pr_cosine(fp,indent,"efield-x",&(ir->ex[XX]),bMDPformat); pr_cosine(fp,indent,"efield-xt",&(ir->et[XX]),bMDPformat); pr_cosine(fp,indent,"efield-y",&(ir->ex[YY]),bMDPformat); pr_cosine(fp,indent,"efield-yt",&(ir->et[YY]),bMDPformat); pr_cosine(fp,indent,"efield-z",&(ir->ex[ZZ]),bMDPformat); pr_cosine(fp,indent,"efield-zt",&(ir->et[ZZ]),bMDPformat); PS("bQMMM",BOOL(ir->bQMMM)); PI("QMconstraints",ir->QMconstraints); PI("QMMMscheme",ir->QMMMscheme); PR("scalefactor",ir->scalefactor); pr_qm_opts(fp,indent,"qm-opts",&(ir->opts)); } }
void do_force_lowlevel(FILE *fplog, gmx_large_int_t step, t_forcerec *fr, t_inputrec *ir, t_idef *idef, t_commrec *cr, t_nrnb *nrnb, gmx_wallcycle_t wcycle, t_mdatoms *md, t_grpopts *opts, rvec x[], history_t *hist, rvec f[], rvec f_longrange[], gmx_enerdata_t *enerd, t_fcdata *fcd, gmx_mtop_t *mtop, gmx_localtop_t *top, gmx_genborn_t *born, t_atomtypes *atype, gmx_bool bBornRadii, matrix box, t_lambda *fepvals, real *lambda, t_graph *graph, t_blocka *excl, rvec mu_tot[], int flags, float *cycles_pme) { int i, j, status; int donb_flags; gmx_bool bDoEpot, bSepDVDL, bSB; int pme_flags; matrix boxs; rvec box_size; real Vsr, Vlr, Vcorr = 0; t_pbc pbc; real dvdgb; char buf[22]; double clam_i, vlam_i; real dvdl_dum[efptNR], dvdl, dvdl_nb[efptNR], lam_i[efptNR]; real dvdlsum; #ifdef GMX_MPI double t0 = 0.0, t1, t2, t3; /* time measurement for coarse load balancing */ #endif #define PRINT_SEPDVDL(s, v, dvdlambda) if (bSepDVDL) {fprintf(fplog, sepdvdlformat, s, v, dvdlambda); } GMX_MPE_LOG(ev_force_start); set_pbc(&pbc, fr->ePBC, box); /* reset free energy components */ for (i = 0; i < efptNR; i++) { dvdl_nb[i] = 0; dvdl_dum[i] = 0; } /* Reset box */ for (i = 0; (i < DIM); i++) { box_size[i] = box[i][i]; } bSepDVDL = (fr->bSepDVDL && do_per_step(step, ir->nstlog)); debug_gmx(); /* do QMMM first if requested */ if (fr->bQMMM) { enerd->term[F_EQM] = calculate_QMMM(cr, x, f, fr, md); } if (bSepDVDL) { fprintf(fplog, "Step %s: non-bonded V and dVdl for node %d:\n", gmx_step_str(step, buf), cr->nodeid); } /* Call the short range functions all in one go. */ GMX_MPE_LOG(ev_do_fnbf_start); #ifdef GMX_MPI /*#define TAKETIME ((cr->npmenodes) && (fr->timesteps < 12))*/ #define TAKETIME FALSE if (TAKETIME) { MPI_Barrier(cr->mpi_comm_mygroup); t0 = MPI_Wtime(); } #endif if (ir->nwall) { /* foreign lambda component for walls */ dvdl = do_walls(ir, fr, box, md, x, f, lambda[efptVDW], enerd->grpp.ener[egLJSR], nrnb); PRINT_SEPDVDL("Walls", 0.0, dvdl); enerd->dvdl_lin[efptVDW] += dvdl; } /* If doing GB, reset dvda and calculate the Born radii */ if (ir->implicit_solvent) { wallcycle_sub_start(wcycle, ewcsNONBONDED); for (i = 0; i < born->nr; i++) { fr->dvda[i] = 0; } if (bBornRadii) { calc_gb_rad(cr, fr, ir, top, atype, x, &(fr->gblist), born, md, nrnb); } wallcycle_sub_stop(wcycle, ewcsNONBONDED); } where(); /* We only do non-bonded calculation with group scheme here, the verlet * calls are done from do_force_cutsVERLET(). */ if (fr->cutoff_scheme == ecutsGROUP && (flags & GMX_FORCE_NONBONDED)) { donb_flags = 0; /* Add short-range interactions */ donb_flags |= GMX_NONBONDED_DO_SR; if (flags & GMX_FORCE_FORCES) { donb_flags |= GMX_NONBONDED_DO_FORCE; } if (flags & GMX_FORCE_ENERGY) { donb_flags |= GMX_NONBONDED_DO_POTENTIAL; } if (flags & GMX_FORCE_DO_LR) { donb_flags |= GMX_NONBONDED_DO_LR; } wallcycle_sub_start(wcycle, ewcsNONBONDED); do_nonbonded(cr, fr, x, f, f_longrange, md, excl, &enerd->grpp, box_size, nrnb, lambda, dvdl_nb, -1, -1, donb_flags); /* If we do foreign lambda and we have soft-core interactions * we have to recalculate the (non-linear) energies contributions. */ if (fepvals->n_lambda > 0 && (flags & GMX_FORCE_DHDL) && fepvals->sc_alpha != 0) { for (i = 0; i < enerd->n_lambda; i++) { for (j = 0; j < efptNR; j++) { lam_i[j] = (i == 0 ? lambda[j] : fepvals->all_lambda[j][i-1]); } reset_foreign_enerdata(enerd); do_nonbonded(cr, fr, x, f, f_longrange, md, excl, &(enerd->foreign_grpp), box_size, nrnb, lam_i, dvdl_dum, -1, -1, (donb_flags & ~GMX_NONBONDED_DO_FORCE) | GMX_NONBONDED_DO_FOREIGNLAMBDA); sum_epot(&ir->opts, &(enerd->foreign_grpp), enerd->foreign_term); enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT]; } } wallcycle_sub_stop(wcycle, ewcsNONBONDED); where(); } /* If we are doing GB, calculate bonded forces and apply corrections * to the solvation forces */ /* MRS: Eventually, many need to include free energy contribution here! */ if (ir->implicit_solvent) { wallcycle_sub_start(wcycle, ewcsBONDED); calc_gb_forces(cr, md, born, top, atype, x, f, fr, idef, ir->gb_algorithm, ir->sa_algorithm, nrnb, bBornRadii, &pbc, graph, enerd); wallcycle_sub_stop(wcycle, ewcsBONDED); } #ifdef GMX_MPI if (TAKETIME) { t1 = MPI_Wtime(); fr->t_fnbf += t1-t0; } #endif if (fepvals->sc_alpha != 0) { enerd->dvdl_nonlin[efptVDW] += dvdl_nb[efptVDW]; } else { enerd->dvdl_lin[efptVDW] += dvdl_nb[efptVDW]; } if (fepvals->sc_alpha != 0) /* even though coulomb part is linear, we already added it, beacuse we need to go through the vdw calculation anyway */ { enerd->dvdl_nonlin[efptCOUL] += dvdl_nb[efptCOUL]; } else { enerd->dvdl_lin[efptCOUL] += dvdl_nb[efptCOUL]; } Vsr = 0; if (bSepDVDL) { for (i = 0; i < enerd->grpp.nener; i++) { Vsr += (fr->bBHAM ? enerd->grpp.ener[egBHAMSR][i] : enerd->grpp.ener[egLJSR][i]) + enerd->grpp.ener[egCOULSR][i] + enerd->grpp.ener[egGB][i]; } dvdlsum = dvdl_nb[efptVDW] + dvdl_nb[efptCOUL]; PRINT_SEPDVDL("VdW and Coulomb SR particle-p.", Vsr, dvdlsum); } debug_gmx(); GMX_MPE_LOG(ev_do_fnbf_finish); if (debug) { pr_rvecs(debug, 0, "fshift after SR", fr->fshift, SHIFTS); } /* Shift the coordinates. Must be done before bonded forces and PPPM, * but is also necessary for SHAKE and update, therefore it can NOT * go when no bonded forces have to be evaluated. */ /* Here sometimes we would not need to shift with NBFonly, * but we do so anyhow for consistency of the returned coordinates. */ if (graph) { shift_self(graph, box, x); if (TRICLINIC(box)) { inc_nrnb(nrnb, eNR_SHIFTX, 2*graph->nnodes); } else { inc_nrnb(nrnb, eNR_SHIFTX, graph->nnodes); } } /* Check whether we need to do bondeds or correct for exclusions */ if (fr->bMolPBC && ((flags & GMX_FORCE_BONDED) || EEL_RF(fr->eeltype) || EEL_FULL(fr->eeltype))) { /* Since all atoms are in the rectangular or triclinic unit-cell, * only single box vector shifts (2 in x) are required. */ set_pbc_dd(&pbc, fr->ePBC, cr->dd, TRUE, box); } debug_gmx(); if (flags & GMX_FORCE_BONDED) { GMX_MPE_LOG(ev_calc_bonds_start); wallcycle_sub_start(wcycle, ewcsBONDED); calc_bonds(fplog, cr->ms, idef, x, hist, f, fr, &pbc, graph, enerd, nrnb, lambda, md, fcd, DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL, atype, born, flags, fr->bSepDVDL && do_per_step(step, ir->nstlog), step); /* Check if we have to determine energy differences * at foreign lambda's. */ if (fepvals->n_lambda > 0 && (flags & GMX_FORCE_DHDL) && idef->ilsort != ilsortNO_FE) { if (idef->ilsort != ilsortFE_SORTED) { gmx_incons("The bonded interactions are not sorted for free energy"); } for (i = 0; i < enerd->n_lambda; i++) { reset_foreign_enerdata(enerd); for (j = 0; j < efptNR; j++) { lam_i[j] = (i == 0 ? lambda[j] : fepvals->all_lambda[j][i-1]); } calc_bonds_lambda(fplog, idef, x, fr, &pbc, graph, &(enerd->foreign_grpp), enerd->foreign_term, nrnb, lam_i, md, fcd, DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL); sum_epot(&ir->opts, &(enerd->foreign_grpp), enerd->foreign_term); enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT]; } } debug_gmx(); GMX_MPE_LOG(ev_calc_bonds_finish); wallcycle_sub_stop(wcycle, ewcsBONDED); } where(); *cycles_pme = 0; if (EEL_FULL(fr->eeltype)) { bSB = (ir->nwall == 2); if (bSB) { copy_mat(box, boxs); svmul(ir->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]); box_size[ZZ] *= ir->wall_ewald_zfac; } clear_mat(fr->vir_el_recip); if (fr->bEwald) { Vcorr = 0; dvdl = 0; /* With the Verlet scheme exclusion forces are calculated * in the non-bonded kernel. */ /* The TPI molecule does not have exclusions with the rest * of the system and no intra-molecular PME grid contributions * will be calculated in gmx_pme_calc_energy. */ if ((ir->cutoff_scheme == ecutsGROUP && fr->n_tpi == 0) || ir->ewald_geometry != eewg3D || ir->epsilon_surface != 0) { int nthreads, t; wallcycle_sub_start(wcycle, ewcsEWALD_CORRECTION); if (fr->n_tpi > 0) { gmx_fatal(FARGS, "TPI with PME currently only works in a 3D geometry with tin-foil boundary conditions"); } nthreads = gmx_omp_nthreads_get(emntBonded); #pragma omp parallel for num_threads(nthreads) schedule(static) for (t = 0; t < nthreads; t++) { int s, e, i; rvec *fnv; tensor *vir; real *Vcorrt, *dvdlt; if (t == 0) { fnv = fr->f_novirsum; vir = &fr->vir_el_recip; Vcorrt = &Vcorr; dvdlt = &dvdl; } else { fnv = fr->f_t[t].f; vir = &fr->f_t[t].vir; Vcorrt = &fr->f_t[t].Vcorr; dvdlt = &fr->f_t[t].dvdl[efptCOUL]; for (i = 0; i < fr->natoms_force; i++) { clear_rvec(fnv[i]); } clear_mat(*vir); } *dvdlt = 0; *Vcorrt = ewald_LRcorrection(fplog, fr->excl_load[t], fr->excl_load[t+1], cr, t, fr, md->chargeA, md->nChargePerturbed ? md->chargeB : NULL, ir->cutoff_scheme != ecutsVERLET, excl, x, bSB ? boxs : box, mu_tot, ir->ewald_geometry, ir->epsilon_surface, fnv, *vir, lambda[efptCOUL], dvdlt); } if (nthreads > 1) { reduce_thread_forces(fr->natoms_force, fr->f_novirsum, fr->vir_el_recip, &Vcorr, efptCOUL, &dvdl, nthreads, fr->f_t); } wallcycle_sub_stop(wcycle, ewcsEWALD_CORRECTION); } if (fr->n_tpi == 0) { Vcorr += ewald_charge_correction(cr, fr, lambda[efptCOUL], box, &dvdl, fr->vir_el_recip); } PRINT_SEPDVDL("Ewald excl./charge/dip. corr.", Vcorr, dvdl); enerd->dvdl_lin[efptCOUL] += dvdl; } status = 0; Vlr = 0; dvdl = 0; switch (fr->eeltype) { case eelPME: case eelPMESWITCH: case eelPMEUSER: case eelPMEUSERSWITCH: case eelP3M_AD: if (cr->duty & DUTY_PME) { assert(fr->n_tpi >= 0); if (fr->n_tpi == 0 || (flags & GMX_FORCE_STATECHANGED)) { pme_flags = GMX_PME_SPREAD_Q | GMX_PME_SOLVE; if (flags & GMX_FORCE_FORCES) { pme_flags |= GMX_PME_CALC_F; } if (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY)) { pme_flags |= GMX_PME_CALC_ENER_VIR; } if (fr->n_tpi > 0) { /* We don't calculate f, but we do want the potential */ pme_flags |= GMX_PME_CALC_POT; } wallcycle_start(wcycle, ewcPMEMESH); status = gmx_pme_do(fr->pmedata, md->start, md->homenr - fr->n_tpi, x, fr->f_novirsum, md->chargeA, md->chargeB, bSB ? boxs : box, cr, DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0, DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0, nrnb, wcycle, fr->vir_el_recip, fr->ewaldcoeff, &Vlr, lambda[efptCOUL], &dvdl, pme_flags); *cycles_pme = wallcycle_stop(wcycle, ewcPMEMESH); /* We should try to do as little computation after * this as possible, because parallel PME synchronizes * the nodes, so we want all load imbalance of the rest * of the force calculation to be before the PME call. * DD load balancing is done on the whole time of * the force call (without PME). */ } if (fr->n_tpi > 0) { /* Determine the PME grid energy of the test molecule * with the PME grid potential of the other charges. */ gmx_pme_calc_energy(fr->pmedata, fr->n_tpi, x + md->homenr - fr->n_tpi, md->chargeA + md->homenr - fr->n_tpi, &Vlr); } PRINT_SEPDVDL("PME mesh", Vlr, dvdl); } break; case eelEWALD: Vlr = do_ewald(fplog, FALSE, ir, x, fr->f_novirsum, md->chargeA, md->chargeB, box_size, cr, md->homenr, fr->vir_el_recip, fr->ewaldcoeff, lambda[efptCOUL], &dvdl, fr->ewald_table); PRINT_SEPDVDL("Ewald long-range", Vlr, dvdl); break; default: gmx_fatal(FARGS, "No such electrostatics method implemented %s", eel_names[fr->eeltype]); } if (status != 0) { gmx_fatal(FARGS, "Error %d in long range electrostatics routine %s", status, EELTYPE(fr->eeltype)); } /* Note that with separate PME nodes we get the real energies later */ enerd->dvdl_lin[efptCOUL] += dvdl; enerd->term[F_COUL_RECIP] = Vlr + Vcorr; if (debug) { fprintf(debug, "Vlr = %g, Vcorr = %g, Vlr_corr = %g\n", Vlr, Vcorr, enerd->term[F_COUL_RECIP]); pr_rvecs(debug, 0, "vir_el_recip after corr", fr->vir_el_recip, DIM); pr_rvecs(debug, 0, "fshift after LR Corrections", fr->fshift, SHIFTS); } } else { if (EEL_RF(fr->eeltype)) { /* With the Verlet scheme exclusion forces are calculated * in the non-bonded kernel. */ if (ir->cutoff_scheme != ecutsVERLET && fr->eeltype != eelRF_NEC) { dvdl = 0; enerd->term[F_RF_EXCL] = RF_excl_correction(fplog, fr, graph, md, excl, x, f, fr->fshift, &pbc, lambda[efptCOUL], &dvdl); } enerd->dvdl_lin[efptCOUL] += dvdl; PRINT_SEPDVDL("RF exclusion correction", enerd->term[F_RF_EXCL], dvdl); } } where(); debug_gmx(); if (debug) { print_nrnb(debug, nrnb); } debug_gmx(); #ifdef GMX_MPI if (TAKETIME) { t2 = MPI_Wtime(); MPI_Barrier(cr->mpi_comm_mygroup); t3 = MPI_Wtime(); fr->t_wait += t3-t2; if (fr->timesteps == 11) { fprintf(stderr, "* PP load balancing info: node %d, step %s, rel wait time=%3.0f%% , load string value: %7.2f\n", cr->nodeid, gmx_step_str(fr->timesteps, buf), 100*fr->t_wait/(fr->t_wait+fr->t_fnbf), (fr->t_fnbf+fr->t_wait)/fr->t_fnbf); } fr->timesteps++; } #endif if (debug) { pr_rvecs(debug, 0, "fshift after bondeds", fr->fshift, SHIFTS); } GMX_MPE_LOG(ev_force_finish); }
void do_force_lowlevel(FILE *fplog, gmx_large_int_t step, t_forcerec *fr, t_inputrec *ir, t_idef *idef, t_commrec *cr, t_nrnb *nrnb, gmx_wallcycle_t wcycle, t_mdatoms *md, t_grpopts *opts, rvec x[], history_t *hist, rvec f[], gmx_enerdata_t *enerd, t_fcdata *fcd, gmx_mtop_t *mtop, gmx_localtop_t *top, gmx_genborn_t *born, t_atomtypes *atype, gmx_bool bBornRadii, matrix box, real lambda, t_graph *graph, t_blocka *excl, rvec mu_tot[], int flags, float *cycles_pme) { int i,status; int donb_flags; gmx_bool bDoEpot,bSepDVDL,bSB; int pme_flags; matrix boxs; rvec box_size; real dvdlambda,Vsr,Vlr,Vcorr=0,vdip,vcharge; t_pbc pbc; real dvdgb; char buf[22]; gmx_enerdata_t ed_lam; double lam_i; real dvdl_dum; #ifdef GMX_MPI double t0=0.0,t1,t2,t3; /* time measurement for coarse load balancing */ #endif #define PRINT_SEPDVDL(s,v,dvdl) if (bSepDVDL) fprintf(fplog,sepdvdlformat,s,v,dvdl); GMX_MPE_LOG(ev_force_start); set_pbc(&pbc,fr->ePBC,box); /* Reset box */ for(i=0; (i<DIM); i++) { box_size[i]=box[i][i]; } bSepDVDL=(fr->bSepDVDL && do_per_step(step,ir->nstlog)); debug_gmx(); /* do QMMM first if requested */ if(fr->bQMMM) { enerd->term[F_EQM] = calculate_QMMM(cr,x,f,fr,md); } if (bSepDVDL) { fprintf(fplog,"Step %s: non-bonded V and dVdl for node %d:\n", gmx_step_str(step,buf),cr->nodeid); } /* Call the short range functions all in one go. */ GMX_MPE_LOG(ev_do_fnbf_start); dvdlambda = 0; #ifdef GMX_MPI /*#define TAKETIME ((cr->npmenodes) && (fr->timesteps < 12))*/ #define TAKETIME FALSE if (TAKETIME) { MPI_Barrier(cr->mpi_comm_mygroup); t0=MPI_Wtime(); } #endif if (ir->nwall) { dvdlambda = do_walls(ir,fr,box,md,x,f,lambda, enerd->grpp.ener[egLJSR],nrnb); PRINT_SEPDVDL("Walls",0.0,dvdlambda); enerd->dvdl_lin += dvdlambda; } /* If doing GB, reset dvda and calculate the Born radii */ if (ir->implicit_solvent) { /* wallcycle_start(wcycle,ewcGB); */ for(i=0; i<born->nr; i++) { fr->dvda[i]=0; } if(bBornRadii) { calc_gb_rad(cr,fr,ir,top,atype,x,&(fr->gblist),born,md,nrnb); } /* wallcycle_stop(wcycle, ewcGB); */ } where(); donb_flags = 0; if (flags & GMX_FORCE_FORCES) { donb_flags |= GMX_DONB_FORCES; } do_nonbonded(cr,fr,x,f,md,excl, fr->bBHAM ? enerd->grpp.ener[egBHAMSR] : enerd->grpp.ener[egLJSR], enerd->grpp.ener[egCOULSR], enerd->grpp.ener[egGB],box_size,nrnb, lambda,&dvdlambda,-1,-1,donb_flags); /* If we do foreign lambda and we have soft-core interactions * we have to recalculate the (non-linear) energies contributions. */ if (ir->n_flambda > 0 && (flags & GMX_FORCE_DHDL) && ir->sc_alpha != 0) { init_enerdata(mtop->groups.grps[egcENER].nr,ir->n_flambda,&ed_lam); for(i=0; i<enerd->n_lambda; i++) { lam_i = (i==0 ? lambda : ir->flambda[i-1]); dvdl_dum = 0; reset_enerdata(&ir->opts,fr,TRUE,&ed_lam,FALSE); do_nonbonded(cr,fr,x,f,md,excl, fr->bBHAM ? ed_lam.grpp.ener[egBHAMSR] : ed_lam.grpp.ener[egLJSR], ed_lam.grpp.ener[egCOULSR], enerd->grpp.ener[egGB], box_size,nrnb, lam_i,&dvdl_dum,-1,-1, GMX_DONB_FOREIGNLAMBDA); sum_epot(&ir->opts,&ed_lam); enerd->enerpart_lambda[i] += ed_lam.term[F_EPOT]; } destroy_enerdata(&ed_lam); } where(); /* If we are doing GB, calculate bonded forces and apply corrections * to the solvation forces */ if (ir->implicit_solvent) { calc_gb_forces(cr,md,born,top,atype,x,f,fr,idef, ir->gb_algorithm,ir->sa_algorithm,nrnb,bBornRadii,&pbc,graph,enerd); } #ifdef GMX_MPI if (TAKETIME) { t1=MPI_Wtime(); fr->t_fnbf += t1-t0; } #endif if (ir->sc_alpha != 0) { enerd->dvdl_nonlin += dvdlambda; } else { enerd->dvdl_lin += dvdlambda; } Vsr = 0; if (bSepDVDL) { for(i=0; i<enerd->grpp.nener; i++) { Vsr += (fr->bBHAM ? enerd->grpp.ener[egBHAMSR][i] : enerd->grpp.ener[egLJSR][i]) + enerd->grpp.ener[egCOULSR][i] + enerd->grpp.ener[egGB][i]; } } PRINT_SEPDVDL("VdW and Coulomb SR particle-p.",Vsr,dvdlambda); debug_gmx(); GMX_MPE_LOG(ev_do_fnbf_finish); if (debug) { pr_rvecs(debug,0,"fshift after SR",fr->fshift,SHIFTS); } /* Shift the coordinates. Must be done before bonded forces and PPPM, * but is also necessary for SHAKE and update, therefore it can NOT * go when no bonded forces have to be evaluated. */ /* Here sometimes we would not need to shift with NBFonly, * but we do so anyhow for consistency of the returned coordinates. */ if (graph) { shift_self(graph,box,x); if (TRICLINIC(box)) { inc_nrnb(nrnb,eNR_SHIFTX,2*graph->nnodes); } else { inc_nrnb(nrnb,eNR_SHIFTX,graph->nnodes); } } /* Check whether we need to do bondeds or correct for exclusions */ if (fr->bMolPBC && ((flags & GMX_FORCE_BONDED) || EEL_RF(fr->eeltype) || EEL_FULL(fr->eeltype))) { /* Since all atoms are in the rectangular or triclinic unit-cell, * only single box vector shifts (2 in x) are required. */ set_pbc_dd(&pbc,fr->ePBC,cr->dd,TRUE,box); } debug_gmx(); if (flags & GMX_FORCE_BONDED) { GMX_MPE_LOG(ev_calc_bonds_start); calc_bonds(fplog,cr->ms, idef,x,hist,f,fr,&pbc,graph,enerd,nrnb,lambda,md,fcd, DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL, atype, born, fr->bSepDVDL && do_per_step(step,ir->nstlog),step); /* Check if we have to determine energy differences * at foreign lambda's. */ if (ir->n_flambda > 0 && (flags & GMX_FORCE_DHDL) && idef->ilsort != ilsortNO_FE) { if (idef->ilsort != ilsortFE_SORTED) { gmx_incons("The bonded interactions are not sorted for free energy"); } init_enerdata(mtop->groups.grps[egcENER].nr,ir->n_flambda,&ed_lam); for(i=0; i<enerd->n_lambda; i++) { lam_i = (i==0 ? lambda : ir->flambda[i-1]); dvdl_dum = 0; reset_enerdata(&ir->opts,fr,TRUE,&ed_lam,FALSE); calc_bonds_lambda(fplog, idef,x,fr,&pbc,graph,&ed_lam,nrnb,lam_i,md, fcd, DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL); sum_epot(&ir->opts,&ed_lam); enerd->enerpart_lambda[i] += ed_lam.term[F_EPOT]; } destroy_enerdata(&ed_lam); } debug_gmx(); GMX_MPE_LOG(ev_calc_bonds_finish); } where(); *cycles_pme = 0; if (EEL_FULL(fr->eeltype)) { bSB = (ir->nwall == 2); if (bSB) { copy_mat(box,boxs); svmul(ir->wall_ewald_zfac,boxs[ZZ],boxs[ZZ]); box_size[ZZ] *= ir->wall_ewald_zfac; } clear_mat(fr->vir_el_recip); if (fr->bEwald) { if (fr->n_tpi == 0) { dvdlambda = 0; Vcorr = ewald_LRcorrection(fplog,md->start,md->start+md->homenr, cr,fr, md->chargeA, md->nChargePerturbed ? md->chargeB : NULL, excl,x,bSB ? boxs : box,mu_tot, ir->ewald_geometry, ir->epsilon_surface, lambda,&dvdlambda,&vdip,&vcharge); PRINT_SEPDVDL("Ewald excl./charge/dip. corr.",Vcorr,dvdlambda); enerd->dvdl_lin += dvdlambda; } else { if (ir->ewald_geometry != eewg3D || ir->epsilon_surface != 0) { gmx_fatal(FARGS,"TPI with PME currently only works in a 3D geometry with tin-foil boundary conditions"); } /* The TPI molecule does not have exclusions with the rest * of the system and no intra-molecular PME grid contributions * will be calculated in gmx_pme_calc_energy. */ Vcorr = 0; } } else { Vcorr = shift_LRcorrection(fplog,md->start,md->homenr,cr,fr, md->chargeA,excl,x,TRUE,box, fr->vir_el_recip); } dvdlambda = 0; status = 0; switch (fr->eeltype) { case eelPPPM: status = gmx_pppm_do(fplog,fr->pmedata,FALSE,x,fr->f_novirsum, md->chargeA, box_size,fr->phi,cr,md->start,md->homenr, nrnb,ir->pme_order,&Vlr); break; case eelPME: case eelPMESWITCH: case eelPMEUSER: case eelPMEUSERSWITCH: if (cr->duty & DUTY_PME) { if (fr->n_tpi == 0 || (flags & GMX_FORCE_STATECHANGED)) { pme_flags = GMX_PME_SPREAD_Q | GMX_PME_SOLVE; if (flags & GMX_FORCE_FORCES) { pme_flags |= GMX_PME_CALC_F; } if (flags & GMX_FORCE_VIRIAL) { pme_flags |= GMX_PME_CALC_ENER_VIR; } if (fr->n_tpi > 0) { /* We don't calculate f, but we do want the potential */ pme_flags |= GMX_PME_CALC_POT; } wallcycle_start(wcycle,ewcPMEMESH); status = gmx_pme_do(fr->pmedata, md->start,md->homenr - fr->n_tpi, x,fr->f_novirsum, md->chargeA,md->chargeB, bSB ? boxs : box,cr, DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0, DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0, nrnb,wcycle, fr->vir_el_recip,fr->ewaldcoeff, &Vlr,lambda,&dvdlambda, pme_flags); *cycles_pme = wallcycle_stop(wcycle,ewcPMEMESH); /* We should try to do as little computation after * this as possible, because parallel PME synchronizes * the nodes, so we want all load imbalance of the rest * of the force calculation to be before the PME call. * DD load balancing is done on the whole time of * the force call (without PME). */ } if (fr->n_tpi > 0) { /* Determine the PME grid energy of the test molecule * with the PME grid potential of the other charges. */ gmx_pme_calc_energy(fr->pmedata,fr->n_tpi, x + md->homenr - fr->n_tpi, md->chargeA + md->homenr - fr->n_tpi, &Vlr); } PRINT_SEPDVDL("PME mesh",Vlr,dvdlambda); } else { /* Energies and virial are obtained later from the PME nodes */ /* but values have to be zeroed out here */ Vlr=0.0; } break; case eelEWALD: Vlr = do_ewald(fplog,FALSE,ir,x,fr->f_novirsum, md->chargeA,md->chargeB, box_size,cr,md->homenr, fr->vir_el_recip,fr->ewaldcoeff, lambda,&dvdlambda,fr->ewald_table); PRINT_SEPDVDL("Ewald long-range",Vlr,dvdlambda); break; default: Vlr = 0; gmx_fatal(FARGS,"No such electrostatics method implemented %s", eel_names[fr->eeltype]); } if (status != 0) { gmx_fatal(FARGS,"Error %d in long range electrostatics routine %s", status,EELTYPE(fr->eeltype)); } enerd->dvdl_lin += dvdlambda; enerd->term[F_COUL_RECIP] = Vlr + Vcorr; if (debug) { fprintf(debug,"Vlr = %g, Vcorr = %g, Vlr_corr = %g\n", Vlr,Vcorr,enerd->term[F_COUL_RECIP]); pr_rvecs(debug,0,"vir_el_recip after corr",fr->vir_el_recip,DIM); pr_rvecs(debug,0,"fshift after LR Corrections",fr->fshift,SHIFTS); } } else { if (EEL_RF(fr->eeltype)) { dvdlambda = 0; if (fr->eeltype != eelRF_NEC) { enerd->term[F_RF_EXCL] = RF_excl_correction(fplog,fr,graph,md,excl,x,f, fr->fshift,&pbc,lambda,&dvdlambda); } enerd->dvdl_lin += dvdlambda; PRINT_SEPDVDL("RF exclusion correction", enerd->term[F_RF_EXCL],dvdlambda); } } where(); debug_gmx(); if (debug) { print_nrnb(debug,nrnb); } debug_gmx(); #ifdef GMX_MPI if (TAKETIME) { t2=MPI_Wtime(); MPI_Barrier(cr->mpi_comm_mygroup); t3=MPI_Wtime(); fr->t_wait += t3-t2; if (fr->timesteps == 11) { fprintf(stderr,"* PP load balancing info: node %d, step %s, rel wait time=%3.0f%% , load string value: %7.2f\n", cr->nodeid, gmx_step_str(fr->timesteps,buf), 100*fr->t_wait/(fr->t_wait+fr->t_fnbf), (fr->t_fnbf+fr->t_wait)/fr->t_fnbf); } fr->timesteps++; } #endif if (debug) { pr_rvecs(debug,0,"fshift after bondeds",fr->fshift,SHIFTS); } GMX_MPE_LOG(ev_force_finish); }
void pr_inputrec(FILE *fp,int indent,char *title,t_inputrec *ir) { char *infbuf="inf"; if (available(fp,ir,title)) { indent=pr_title(fp,indent,title); #define PS(t,s) pr_str(fp,indent,t,s) #define PI(t,s) pr_int(fp,indent,t,s) #define PR(t,s) pr_real(fp,indent,t,s) PS("integrator",EI(ir->eI)); PI("nsteps",ir->nsteps); PS("ns_type",ENS(ir->ns_type)); PI("nstlist",ir->nstlist); PI("ndelta",ir->ndelta); PS("bDomDecomp",BOOL(ir->bDomDecomp)); PI("decomp_dir",ir->decomp_dir); PI("nstcomm",ir->nstcomm); PI("nstlog",ir->nstlog); PI("nstxout",ir->nstxout); PI("nstvout",ir->nstvout); PI("nstfout",ir->nstfout); PI("nstenergy",ir->nstenergy); PI("nstxtcout",ir->nstxtcout); PR("init_t",ir->init_t); PR("delta_t",ir->delta_t); PR("xtcprec",ir->xtcprec); PI("nkx",ir->nkx); PI("nky",ir->nky); PI("nkz",ir->nkz); PI("pme_order",ir->pme_order); PR("ewald_rtol",ir->ewald_rtol); PR("ewald_geometry",ir->ewald_geometry); PR("epsilon_surface",ir->epsilon_surface); PS("optimize_fft",BOOL(ir->bOptFFT)); PS("ePBC",EPBC(ir->ePBC)); PS("bUncStart",BOOL(ir->bUncStart)); PS("bShakeSOR",BOOL(ir->bShakeSOR)); PS("etc",ETCOUPLTYPE(ir->etc)); PS("epc",EPCOUPLTYPE(ir->epc)); PS("epctype",EPCOUPLTYPETYPE(ir->epct)); PR("tau_p",ir->tau_p); pr_rvecs(fp,indent,"ref_p",ir->ref_p,DIM); pr_rvecs(fp,indent,"compress",ir->compress,DIM); PS("bSimAnn",BOOL(ir->bSimAnn)); PR("zero_temp_time",ir->zero_temp_time); PR("rlist",ir->rlist); PS("coulombtype",EELTYPE(ir->coulombtype)); PR("rcoulomb_switch",ir->rcoulomb_switch); PR("rcoulomb",ir->rcoulomb); PS("vdwtype",EVDWTYPE(ir->vdwtype)); PR("rvdw_switch",ir->rvdw_switch); PR("rvdw",ir->rvdw); if (fabs(ir->epsilon_r) > GMX_REAL_MIN) PR("epsilon_r",ir->epsilon_r); else PS("epsilon_r",infbuf); PS("DispCorr",EDISPCORR(ir->eDispCorr)); PR("fudgeQQ",ir->fudgeQQ); PS("free_energy",EFEPTYPE(ir->efep)); PR("init_lambda",ir->init_lambda); PR("sc_alpha",ir->sc_alpha); PR("sc_sigma",ir->sc_sigma); PR("delta_lambda",ir->delta_lambda); PS("disre_weighting",EDISREWEIGHTING(ir->eDisreWeighting)); PS("disre_mixed",BOOL(ir->bDisreMixed)); PR("dr_fc",ir->dr_fc); PR("dr_tau",ir->dr_tau); PR("nstdisreout",ir->nstdisreout); PR("orires_fc",ir->orires_fc); PR("orires_tau",ir->orires_tau); PR("nstorireout",ir->nstorireout); PR("em_stepsize",ir->em_stepsize); PR("em_tol",ir->em_tol); PI("niter",ir->niter); PR("fc_stepsize",ir->fc_stepsize); PI("nstcgsteep",ir->nstcgsteep); PS("ConstAlg",ESHAKETYPE(ir->eConstrAlg)); PR("shake_tol",ir->shake_tol); PI("lincs_order",ir->nProjOrder); PR("lincs_warnangle",ir->LincsWarnAngle); PR("bd_temp",ir->bd_temp); PR("bd_fric",ir->bd_fric); PI("ld_seed",ir->ld_seed); PR("cos_accel",ir->cos_accel); PI("userint1",ir->userint1); PI("userint2",ir->userint2); PI("userint3",ir->userint3); PI("userint4",ir->userint4); PR("userreal1",ir->userreal1); PR("userreal2",ir->userreal2); PR("userreal3",ir->userreal3); PR("userreal4",ir->userreal4); #undef PS #undef PR #undef PI pr_grp_opts(fp,indent,"grpopts",&(ir->opts)); pr_cosine(fp,indent,"efield-x",&(ir->ex[XX])); pr_cosine(fp,indent,"efield-xt",&(ir->et[XX])); pr_cosine(fp,indent,"efield-y",&(ir->ex[YY])); pr_cosine(fp,indent,"efield-yt",&(ir->et[YY])); pr_cosine(fp,indent,"efield-z",&(ir->ex[ZZ])); pr_cosine(fp,indent,"efield-zt",&(ir->et[ZZ])); } }
void pr_inputrec(FILE *fp,int indent,const char *title,t_inputrec *ir, bool bMDPformat) { char *infbuf="inf"; if (available(fp,ir,indent,title)) { if (!bMDPformat) indent=pr_title(fp,indent,title); PS("integrator",EI(ir->eI)); PI("nsteps",ir->nsteps); PI("init_step",ir->init_step); PS("ns_type",ENS(ir->ns_type)); PI("nstlist",ir->nstlist); PI("ndelta",ir->ndelta); PI("nstcomm",ir->nstcomm); PS("comm_mode",ECOM(ir->comm_mode)); PI("nstlog",ir->nstlog); PI("nstxout",ir->nstxout); PI("nstvout",ir->nstvout); PI("nstfout",ir->nstfout); PI("nstenergy",ir->nstenergy); PI("nstxtcout",ir->nstxtcout); PR("init_t",ir->init_t); PR("delta_t",ir->delta_t); PR("xtcprec",ir->xtcprec); PI("nkx",ir->nkx); PI("nky",ir->nky); PI("nkz",ir->nkz); PI("pme_order",ir->pme_order); PR("ewald_rtol",ir->ewald_rtol); PR("ewald_geometry",ir->ewald_geometry); PR("epsilon_surface",ir->epsilon_surface); PS("optimize_fft",BOOL(ir->bOptFFT)); PS("ePBC",EPBC(ir->ePBC)); PS("bPeriodicMols",BOOL(ir->bPeriodicMols)); PS("bContinuation",BOOL(ir->bContinuation)); PS("bShakeSOR",BOOL(ir->bShakeSOR)); PS("etc",ETCOUPLTYPE(ir->etc)); PS("epc",EPCOUPLTYPE(ir->epc)); PS("epctype",EPCOUPLTYPETYPE(ir->epct)); PR("tau_p",ir->tau_p); pr_matrix(fp,indent,"ref_p",ir->ref_p,bMDPformat); pr_matrix(fp,indent,"compress",ir->compress,bMDPformat); PS("refcoord_scaling",EREFSCALINGTYPE(ir->refcoord_scaling)); if (bMDPformat) fprintf(fp,"posres_com = %g %g %g\n",ir->posres_com[XX], ir->posres_com[YY],ir->posres_com[ZZ]); else pr_rvec(fp,indent,"posres_com",ir->posres_com,DIM,TRUE); if (bMDPformat) fprintf(fp,"posres_comB = %g %g %g\n",ir->posres_comB[XX], ir->posres_comB[YY],ir->posres_comB[ZZ]); else pr_rvec(fp,indent,"posres_comB",ir->posres_comB,DIM,TRUE); PI("andersen_seed",ir->andersen_seed); PR("rlist",ir->rlist); PR("rtpi",ir->rtpi); PS("coulombtype",EELTYPE(ir->coulombtype)); PR("rcoulomb_switch",ir->rcoulomb_switch); PR("rcoulomb",ir->rcoulomb); PS("vdwtype",EVDWTYPE(ir->vdwtype)); PR("rvdw_switch",ir->rvdw_switch); PR("rvdw",ir->rvdw); if (ir->epsilon_r != 0) PR("epsilon_r",ir->epsilon_r); else PS("epsilon_r",infbuf); if (ir->epsilon_rf != 0) PR("epsilon_rf",ir->epsilon_rf); else PS("epsilon_rf",infbuf); PR("tabext",ir->tabext); PS("implicit_solvent",EIMPLICITSOL(ir->implicit_solvent)); PS("gb_algorithm",EGBALGORITHM(ir->gb_algorithm)); PR("gb_epsilon_solvent",ir->gb_epsilon_solvent); PI("nstgbradii",ir->nstgbradii); PR("rgbradii",ir->rgbradii); PR("gb_saltconc",ir->gb_saltconc); PR("gb_obc_alpha",ir->gb_obc_alpha); PR("gb_obc_beta",ir->gb_obc_beta); PR("gb_obc_gamma",ir->gb_obc_gamma); PR("sa_surface_tension",ir->sa_surface_tension); PS("DispCorr",EDISPCORR(ir->eDispCorr)); PS("free_energy",EFEPTYPE(ir->efep)); PR("init_lambda",ir->init_lambda); PR("sc_alpha",ir->sc_alpha); PI("sc_power",ir->sc_power); PR("sc_sigma",ir->sc_sigma); PR("delta_lambda",ir->delta_lambda); PI("nwall",ir->nwall); PS("wall_type",EWALLTYPE(ir->wall_type)); PI("wall_atomtype[0]",ir->wall_atomtype[0]); PI("wall_atomtype[1]",ir->wall_atomtype[1]); PR("wall_density[0]",ir->wall_density[0]); PR("wall_density[1]",ir->wall_density[1]); PR("wall_ewald_zfac",ir->wall_ewald_zfac); PS("pull",EPULLTYPE(ir->ePull)); if (ir->ePull != epullNO) pr_pull(fp,indent,ir->pull); PS("disre",EDISRETYPE(ir->eDisre)); PS("disre_weighting",EDISREWEIGHTING(ir->eDisreWeighting)); PS("disre_mixed",BOOL(ir->bDisreMixed)); PR("dr_fc",ir->dr_fc); PR("dr_tau",ir->dr_tau); PR("nstdisreout",ir->nstdisreout); PR("orires_fc",ir->orires_fc); PR("orires_tau",ir->orires_tau); PR("nstorireout",ir->nstorireout); PR("dihre-fc",ir->dihre_fc); PR("em_stepsize",ir->em_stepsize); PR("em_tol",ir->em_tol); PI("niter",ir->niter); PR("fc_stepsize",ir->fc_stepsize); PI("nstcgsteep",ir->nstcgsteep); PI("nbfgscorr",ir->nbfgscorr); PS("ConstAlg",ECONSTRTYPE(ir->eConstrAlg)); PR("shake_tol",ir->shake_tol); PI("lincs_order",ir->nProjOrder); PR("lincs_warnangle",ir->LincsWarnAngle); PI("lincs_iter",ir->nLincsIter); PR("bd_fric",ir->bd_fric); PI("ld_seed",ir->ld_seed); PR("cos_accel",ir->cos_accel); pr_matrix(fp,indent,"deform",ir->deform,bMDPformat); PI("userint1",ir->userint1); PI("userint2",ir->userint2); PI("userint3",ir->userint3); PI("userint4",ir->userint4); PR("userreal1",ir->userreal1); PR("userreal2",ir->userreal2); PR("userreal3",ir->userreal3); PR("userreal4",ir->userreal4); pr_grp_opts(fp,indent,"grpopts",&(ir->opts),bMDPformat); pr_cosine(fp,indent,"efield-x",&(ir->ex[XX]),bMDPformat); pr_cosine(fp,indent,"efield-xt",&(ir->et[XX]),bMDPformat); pr_cosine(fp,indent,"efield-y",&(ir->ex[YY]),bMDPformat); pr_cosine(fp,indent,"efield-yt",&(ir->et[YY]),bMDPformat); pr_cosine(fp,indent,"efield-z",&(ir->ex[ZZ]),bMDPformat); pr_cosine(fp,indent,"efield-zt",&(ir->et[ZZ]),bMDPformat); PS("bQMMM",BOOL(ir->bQMMM)); PI("QMconstraints",ir->QMconstraints); PI("QMMMscheme",ir->QMMMscheme); PR("scalefactor",ir->scalefactor); pr_qm_opts(fp,indent,"qm_opts",&(ir->opts)); } }