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39 * \brief Defines code that writes energy-like quantities.
41 * \author Mark Abraham <mark.j.abraham@gmail.com>
42 * \author Paul Bauer <paul.bauer.q@gmail.com>
43 * \author Artem Zhmurov <zhmurov@gmail.com>
45 * \ingroup module_mdlib
49 #include "energyoutput.h"
58 #include "gromacs/applied_forces/awh/awh.h"
59 #include "gromacs/fileio/enxio.h"
60 #include "gromacs/fileio/gmxfio.h"
61 #include "gromacs/fileio/xvgr.h"
62 #include "gromacs/gmxlib/network.h"
63 #include "gromacs/listed_forces/disre.h"
64 #include "gromacs/listed_forces/orires.h"
65 #include "gromacs/math/functions.h"
66 #include "gromacs/math/units.h"
67 #include "gromacs/math/vec.h"
68 #include "gromacs/mdlib/constr.h"
69 #include "gromacs/mdlib/ebin.h"
70 #include "gromacs/mdlib/mdebin_bar.h"
71 #include "gromacs/mdrunutility/handlerestart.h"
72 #include "gromacs/mdtypes/energyhistory.h"
73 #include "gromacs/mdtypes/fcdata.h"
74 #include "gromacs/mdtypes/group.h"
75 #include "gromacs/mdtypes/inputrec.h"
76 #include "gromacs/mdtypes/md_enums.h"
77 #include "gromacs/mdtypes/state.h"
78 #include "gromacs/pbcutil/pbc.h"
79 #include "gromacs/pulling/pull.h"
80 #include "gromacs/topology/mtop_util.h"
81 #include "gromacs/trajectory/energyframe.h"
82 #include "gromacs/utility/arraysize.h"
83 #include "gromacs/utility/enumerationhelpers.h"
84 #include "gromacs/utility/fatalerror.h"
85 #include "gromacs/utility/mdmodulenotification.h"
86 #include "gromacs/utility/smalloc.h"
87 #include "gromacs/utility/stringutil.h"
89 #include "energydrifttracker.h"
91 //! Labels for energy file quantities
93 static const char* conrmsd_nm[] = { "Constr. rmsd", "Constr.2 rmsd" };
95 static std::array<const char*, 3> boxs_nm = { "Box-X", "Box-Y", "Box-Z" };
97 static std::array<const char*, 6> tricl_boxs_nm = { "Box-XX", "Box-YY", "Box-ZZ",
98 "Box-YX", "Box-ZX", "Box-ZY" };
100 static const char* vol_nm[] = { "Volume" };
102 static const char* dens_nm[] = { "Density" };
104 static const char* pv_nm[] = { "pV" };
106 static const char* enthalpy_nm[] = { "Enthalpy" };
108 static std::array<const char*, 6> boxvel_nm = { "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
109 "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY" };
111 const char* enumValueToString(NonBondedEnergyTerms enumValue)
113 static constexpr gmx::EnumerationArray<NonBondedEnergyTerms, const char*> nonBondedEnergyTermTypeNames = {
114 "Coul-SR", "LJ-SR", "Buck-SR", "Coul-14", "LJ-14"
116 return nonBondedEnergyTermTypeNames[enumValue];
124 /*! \brief Energy output class
126 * This is the collection of energy averages collected during mdrun, and to
127 * be written out to the .edr file.
129 * \todo Use more std containers.
130 * \todo Remove GMX_CONSTRAINTVIR
131 * \todo Write free-energy output also to energy file (after adding more tests)
133 EnergyOutput::EnergyOutput(ener_file* fp_ene,
134 const gmx_mtop_t& mtop,
135 const t_inputrec& inputrec,
136 const pull_t* pull_work,
139 const StartingBehavior startingBehavior,
140 const bool simulationsShareState,
141 const MdModulesNotifier& mdModulesNotifier)
143 const char* ener_nm[F_NRE];
144 static const char* vir_nm[] = { "Vir-XX", "Vir-XY", "Vir-XZ", "Vir-YX", "Vir-YY",
145 "Vir-YZ", "Vir-ZX", "Vir-ZY", "Vir-ZZ" };
146 static const char* sv_nm[] = { "ShakeVir-XX", "ShakeVir-XY", "ShakeVir-XZ",
147 "ShakeVir-YX", "ShakeVir-YY", "ShakeVir-YZ",
148 "ShakeVir-ZX", "ShakeVir-ZY", "ShakeVir-ZZ" };
149 static const char* fv_nm[] = { "ForceVir-XX", "ForceVir-XY", "ForceVir-XZ",
150 "ForceVir-YX", "ForceVir-YY", "ForceVir-YZ",
151 "ForceVir-ZX", "ForceVir-ZY", "ForceVir-ZZ" };
152 static const char* pres_nm[] = { "Pres-XX", "Pres-XY", "Pres-XZ", "Pres-YX", "Pres-YY",
153 "Pres-YZ", "Pres-ZX", "Pres-ZY", "Pres-ZZ" };
154 static const char* surft_nm[] = { "#Surf*SurfTen" };
155 static const char* mu_nm[] = { "Mu-X", "Mu-Y", "Mu-Z" };
156 static const char* vcos_nm[] = { "2CosZ*Vel-X" };
157 static const char* visc_nm[] = { "1/Viscosity" };
158 static const char* baro_nm[] = { "Barostat" };
160 const SimulationGroups* groups;
164 int i, j, ni, nj, n, ncon, nset;
167 if (EI_DYNAMICS(inputrec.eI))
169 delta_t_ = inputrec.delta_t;
176 groups = &mtop.groups;
178 bBHAM = (mtop.ffparams.numTypes() > 0) && (mtop.ffparams.functype[0] == F_BHAM);
179 b14 = (gmx_mtop_ftype_count(mtop, F_LJ14) > 0 || gmx_mtop_ftype_count(mtop, F_LJC14_Q) > 0);
181 ncon = gmx_mtop_ftype_count(mtop, F_CONSTR);
182 nset = gmx_mtop_ftype_count(mtop, F_SETTLE);
183 bool bConstr = (ncon > 0 || nset > 0) && !isRerun;
188 if (ncon > 0 && inputrec.eConstrAlg == ConstraintAlgorithm::Lincs)
192 bConstrVir_ = (getenv("GMX_CONSTRAINTVIR") != nullptr);
199 /* Energy monitoring */
200 for (auto& term : bEInd_)
205 // Setting true only to those energy terms, that have active interactions and
206 // are not vsite terms (not VSITE2, VSITE3, VSITE3FD, VSITE3FAD, VSITE3OUT, VSITE4FD, VSITE4FDN, or VSITEN)
207 for (i = 0; i < F_NRE; i++)
209 bEner_[i] = (gmx_mtop_ftype_count(mtop, i) > 0)
210 && ((interaction_function[i].flags & IF_VSITE) == 0);
215 bEner_[F_EKIN] = EI_DYNAMICS(inputrec.eI);
216 bEner_[F_ETOT] = EI_DYNAMICS(inputrec.eI);
217 bEner_[F_TEMP] = EI_DYNAMICS(inputrec.eI);
219 bEner_[F_ECONSERVED] = integratorHasConservedEnergyQuantity(&inputrec);
220 bEner_[F_PDISPCORR] = (inputrec.eDispCorr != DispersionCorrectionType::No);
221 bEner_[F_PRES] = true;
224 bEner_[F_LJ] = !bBHAM;
225 bEner_[F_BHAM] = bBHAM;
226 bEner_[F_EQM] = inputrec.bQMMM;
227 bEner_[F_RF_EXCL] = (EEL_RF(inputrec.coulombtype) && inputrec.cutoff_scheme == CutoffScheme::Group);
228 bEner_[F_COUL_RECIP] = EEL_FULL(inputrec.coulombtype);
229 bEner_[F_LJ_RECIP] = EVDW_PME(inputrec.vdwtype);
230 bEner_[F_LJ14] = b14;
231 bEner_[F_COUL14] = b14;
232 bEner_[F_LJC14_Q] = false;
233 bEner_[F_LJC_PAIRS_NB] = false;
236 bEner_[F_DVDL_COUL] = (inputrec.efep != FreeEnergyPerturbationType::No)
237 && inputrec.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Coul];
238 bEner_[F_DVDL_VDW] = (inputrec.efep != FreeEnergyPerturbationType::No)
239 && inputrec.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Vdw];
240 bEner_[F_DVDL_BONDED] = (inputrec.efep != FreeEnergyPerturbationType::No)
241 && inputrec.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Bonded];
242 bEner_[F_DVDL_RESTRAINT] =
243 (inputrec.efep != FreeEnergyPerturbationType::No)
244 && inputrec.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Restraint];
245 bEner_[F_DKDL] = (inputrec.efep != FreeEnergyPerturbationType::No)
246 && inputrec.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Mass];
247 bEner_[F_DVDL] = (inputrec.efep != FreeEnergyPerturbationType::No)
248 && inputrec.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Fep];
250 bEner_[F_CONSTR] = false;
251 bEner_[F_CONSTRNC] = false;
252 bEner_[F_SETTLE] = false;
254 bEner_[F_COUL_SR] = true;
255 bEner_[F_EPOT] = true;
257 bEner_[F_DISPCORR] = (inputrec.eDispCorr != DispersionCorrectionType::No);
258 bEner_[F_DISRESVIOL] = (gmx_mtop_ftype_count(mtop, F_DISRES) > 0);
259 bEner_[F_ORIRESDEV] = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
260 bEner_[F_COM_PULL] = ((inputrec.bPull && pull_have_potential(*pull_work)) || inputrec.bRot);
262 MdModulesEnergyOutputToDensityFittingRequestChecker mdModulesAddOutputToDensityFittingFieldRequest;
263 mdModulesNotifier.simulationSetupNotifications_.notify(&mdModulesAddOutputToDensityFittingFieldRequest);
265 bEner_[F_DENSITYFITTING] = mdModulesAddOutputToDensityFittingFieldRequest.energyOutputToDensityFitting_;
268 // Counting the energy terms that will be printed and saving their names
270 for (i = 0; i < F_NRE; i++)
274 ener_nm[f_nre_] = interaction_function[i].longname;
279 epc_ = isRerun ? PressureCoupling::No : inputrec.epc;
280 bDiagPres_ = !TRICLINIC(inputrec.ref_p) && !isRerun;
281 ref_p_ = (inputrec.ref_p[XX][XX] + inputrec.ref_p[YY][YY] + inputrec.ref_p[ZZ][ZZ]) / DIM;
282 bTricl_ = TRICLINIC(inputrec.compress) || TRICLINIC(inputrec.deform);
283 bDynBox_ = inputrecDynamicBox(&inputrec);
284 etc_ = isRerun ? TemperatureCoupling::No : inputrec.etc;
285 bNHC_trotter_ = inputrecNvtTrotter(&inputrec) && !isRerun;
286 bPrintNHChains_ = inputrec.bPrintNHChains && !isRerun;
287 bMTTK_ = (inputrecNptTrotter(&inputrec) || inputrecNphTrotter(&inputrec)) && !isRerun;
288 bMu_ = inputrecNeedMutot(&inputrec);
292 /* Pass NULL for unit to let get_ebin_space determine the units
293 * for interaction_function[i].longname
295 ie_ = get_ebin_space(ebin_, f_nre_, ener_nm, nullptr);
298 /* This should be called directly after the call for ie_,
299 * such that iconrmsd_ follows directly in the list.
301 iconrmsd_ = get_ebin_space(ebin_, nCrmsd_, conrmsd_nm, "");
305 ib_ = get_ebin_space(ebin_,
306 bTricl_ ? tricl_boxs_nm.size() : boxs_nm.size(),
307 bTricl_ ? tricl_boxs_nm.data() : boxs_nm.data(),
309 ivol_ = get_ebin_space(ebin_, 1, vol_nm, unit_volume);
310 idens_ = get_ebin_space(ebin_, 1, dens_nm, unit_density_SI);
313 ipv_ = get_ebin_space(ebin_, 1, pv_nm, unit_energy);
314 ienthalpy_ = get_ebin_space(ebin_, 1, enthalpy_nm, unit_energy);
319 isvir_ = get_ebin_space(ebin_, asize(sv_nm), sv_nm, unit_energy);
320 ifvir_ = get_ebin_space(ebin_, asize(fv_nm), fv_nm, unit_energy);
324 ivir_ = get_ebin_space(ebin_, asize(vir_nm), vir_nm, unit_energy);
325 ipres_ = get_ebin_space(ebin_, asize(pres_nm), pres_nm, unit_pres_bar);
326 isurft_ = get_ebin_space(ebin_, asize(surft_nm), surft_nm, unit_surft_bar);
328 if (epc_ == PressureCoupling::ParrinelloRahman || epc_ == PressureCoupling::Mttk)
330 ipc_ = get_ebin_space(ebin_, bTricl_ ? boxvel_nm.size() : DIM, boxvel_nm.data(), unit_vel);
334 imu_ = get_ebin_space(ebin_, asize(mu_nm), mu_nm, unit_dipole_D);
336 if (inputrec.cos_accel != 0)
338 ivcos_ = get_ebin_space(ebin_, asize(vcos_nm), vcos_nm, unit_vel);
339 ivisc_ = get_ebin_space(ebin_, asize(visc_nm), visc_nm, unit_invvisc_SI);
342 /* Energy monitoring */
343 for (auto& term : bEInd_)
347 bEInd_[NonBondedEnergyTerms::CoulombSR] = true;
348 bEInd_[NonBondedEnergyTerms::LJSR] = true;
352 bEInd_[NonBondedEnergyTerms::LJSR] = false;
353 bEInd_[NonBondedEnergyTerms::BuckinghamSR] = true;
357 bEInd_[NonBondedEnergyTerms::LJ14] = true;
358 bEInd_[NonBondedEnergyTerms::Coulomb14] = true;
361 for (auto term : bEInd_)
368 n = groups->groups[SimulationAtomGroupType::EnergyOutput].size();
370 nE_ = (n * (n + 1)) / 2;
377 for (int k = 0; (k < nEc_); k++)
379 snew(gnm[k], STRLEN);
381 for (i = 0; (i < gmx::ssize(groups->groups[SimulationAtomGroupType::EnergyOutput])); i++)
383 ni = groups->groups[SimulationAtomGroupType::EnergyOutput][i];
384 for (j = i; (j < gmx::ssize(groups->groups[SimulationAtomGroupType::EnergyOutput])); j++)
386 nj = groups->groups[SimulationAtomGroupType::EnergyOutput][j];
388 for (auto key : keysOf(bEInd_))
394 enumValueToString(key),
395 *(groups->groupNames[ni]),
396 *(groups->groupNames[nj]));
400 igrp_[n] = get_ebin_space(ebin_, nEc_, gnm, unit_energy);
404 for (int k = 0; (k < nEc_); k++)
412 gmx_incons("Number of energy terms wrong");
416 nTC_ = isRerun ? 0 : groups->groups[SimulationAtomGroupType::TemperatureCoupling].size();
417 nNHC_ = inputrec.opts.nhchainlength; /* shorthand for number of NH chains */
420 nTCP_ = 1; /* assume only one possible coupling system for barostat
427 if (etc_ == TemperatureCoupling::NoseHoover)
431 mde_n_ = 2 * nNHC_ * nTC_;
437 if (epc_ == PressureCoupling::Mttk)
439 mdeb_n_ = 2 * nNHC_ * nTCP_;
448 snew(tmp_r_, mde_n_);
449 // TODO redo the group name memory management to make it more clear
451 snew(grpnms, std::max(mde_n_, mdeb_n_)); // Just in case mdeb_n_ > mde_n_
453 for (i = 0; (i < nTC_); i++)
455 ni = groups->groups[SimulationAtomGroupType::TemperatureCoupling][i];
456 sprintf(buf, "T-%s", *(groups->groupNames[ni]));
457 grpnms[i] = gmx_strdup(buf);
459 itemp_ = get_ebin_space(ebin_, nTC_, grpnms, unit_temp_K);
460 for (i = 0; i < nTC_; i++)
466 if (etc_ == TemperatureCoupling::NoseHoover)
472 for (i = 0; (i < nTC_); i++)
474 ni = groups->groups[SimulationAtomGroupType::TemperatureCoupling][i];
475 bufi = *(groups->groupNames[ni]);
476 for (j = 0; (j < nNHC_); j++)
478 sprintf(buf, "Xi-%d-%s", j, bufi);
479 grpnms[2 * (i * nNHC_ + j)] = gmx_strdup(buf);
480 sprintf(buf, "vXi-%d-%s", j, bufi);
481 grpnms[2 * (i * nNHC_ + j) + 1] = gmx_strdup(buf);
484 itc_ = get_ebin_space(ebin_, mde_n_, grpnms, unit_invtime);
488 for (i = 0; (i < nTCP_); i++)
490 bufi = baro_nm[0]; /* All barostat DOF's together for now. */
491 for (j = 0; (j < nNHC_); j++)
493 sprintf(buf, "Xi-%d-%s", j, bufi);
494 grpnms[2 * (i * nNHC_ + j)] = gmx_strdup(buf);
495 sprintf(buf, "vXi-%d-%s", j, bufi);
496 grpnms[2 * (i * nNHC_ + j) + 1] = gmx_strdup(buf);
499 itcb_ = get_ebin_space(ebin_, mdeb_n_, grpnms, unit_invtime);
505 for (i = 0; (i < nTC_); i++)
507 ni = groups->groups[SimulationAtomGroupType::TemperatureCoupling][i];
508 bufi = *(groups->groupNames[ni]);
509 sprintf(buf, "Xi-%s", bufi);
510 grpnms[2 * i] = gmx_strdup(buf);
511 sprintf(buf, "vXi-%s", bufi);
512 grpnms[2 * i + 1] = gmx_strdup(buf);
514 itc_ = get_ebin_space(ebin_, mde_n_, grpnms, unit_invtime);
519 else if (etc_ == TemperatureCoupling::Berendsen || etc_ == TemperatureCoupling::Yes
520 || etc_ == TemperatureCoupling::VRescale)
522 for (i = 0; (i < nTC_); i++)
524 ni = groups->groups[SimulationAtomGroupType::TemperatureCoupling][i];
525 sprintf(buf, "Lamb-%s", *(groups->groupNames[ni]));
526 grpnms[i] = gmx_strdup(buf);
528 itc_ = get_ebin_space(ebin_, mde_n_, grpnms, "");
532 for (i = 0; i < allocated; i++)
538 /* Note that fp_ene should be valid on the master rank and null otherwise */
539 if (fp_ene != nullptr && startingBehavior != StartingBehavior::RestartWithAppending)
541 do_enxnms(fp_ene, &ebin_->nener, &ebin_->enm);
544 /* check whether we're going to write dh histograms */
546 if (inputrec.fepvals->separate_dhdl_file == SeparateDhdlFile::No)
548 /* Currently dh histograms are only written with dynamics */
549 if (EI_DYNAMICS(inputrec.eI))
553 mde_delta_h_coll_init(dhc_, inputrec);
556 snew(dE_, inputrec.fepvals->n_lambda);
561 snew(dE_, inputrec.fepvals->n_lambda);
563 if (inputrec.bSimTemp)
566 snew(temperatures_, inputrec.fepvals->n_lambda);
567 numTemperatures_ = inputrec.fepvals->n_lambda;
568 for (i = 0; i < inputrec.fepvals->n_lambda; i++)
570 temperatures_[i] = inputrec.simtempvals->temperatures[i];
575 numTemperatures_ = 0;
578 if (EI_MD(inputrec.eI) && !simulationsShareState)
580 conservedEnergyTracker_ = std::make_unique<EnergyDriftTracker>(mtop.natoms);
584 EnergyOutput::~EnergyOutput()
590 done_mde_delta_h_coll(dhc_);
592 if (numTemperatures_ > 0)
594 sfree(temperatures_);
600 /*! \brief Print a lambda vector to a string
602 * \param[in] fep The inputrec's FEP input data
603 * \param[in] i The index of the lambda vector
604 * \param[in] get_native_lambda Whether to print the native lambda
605 * \param[in] get_names Whether to print the names rather than the values
606 * \param[in,out] str The pre-allocated string buffer to print to.
608 static void print_lambda_vector(t_lambda* fep, int i, bool get_native_lambda, bool get_names, char* str)
613 for (auto j : keysOf(fep->separate_dvdl))
615 if (fep->separate_dvdl[j])
620 str[0] = 0; /* reset the string */
623 str += sprintf(str, "("); /* set the opening parenthesis*/
625 for (auto j : keysOf(fep->separate_dvdl))
627 if (fep->separate_dvdl[j])
631 if (get_native_lambda && fep->init_lambda >= 0)
633 str += sprintf(str, "%.4f", fep->init_lambda);
637 str += sprintf(str, "%.4f", fep->all_lambda[j][i]);
642 str += sprintf(str, "%s", enumValueToStringSingular(j));
644 /* print comma for the next item */
647 str += sprintf(str, ", ");
654 /* and add the closing parenthesis */
659 FILE* open_dhdl(const char* filename, const t_inputrec* ir, const gmx_output_env_t* oenv)
662 const char *dhdl = "dH/d\\lambda", *deltag = "\\DeltaH", *lambda = "\\lambda",
663 *lambdastate = "\\lambda state";
664 int i, nsets, nsets_de, nsetsbegin;
665 int n_lambda_terms = 0;
666 t_lambda* fep = ir->fepvals.get(); /* for simplicity */
667 t_expanded* expand = ir->expandedvals.get();
668 char lambda_vec_str[STRLEN], lambda_name_str[STRLEN];
673 bool write_pV = false;
675 /* count the number of different lambda terms */
676 for (auto i : keysOf(fep->separate_dvdl))
678 if (fep->separate_dvdl[i])
684 std::string title, label_x, label_y;
685 if (fep->n_lambda == 0)
687 title = gmx::formatString("%s", dhdl);
688 label_x = gmx::formatString("Time (ps)");
689 label_y = gmx::formatString("%s (%s %s)", dhdl, unit_energy, "[\\lambda]\\S-1\\N");
693 title = gmx::formatString("%s and %s", dhdl, deltag);
694 label_x = gmx::formatString("Time (ps)");
695 label_y = gmx::formatString(
696 "%s and %s (%s %s)", dhdl, deltag, unit_energy, "[\\8l\\4]\\S-1\\N");
698 fp = gmx_fio_fopen(filename, "w+");
699 xvgr_header(fp, title.c_str(), label_x, label_y, exvggtXNY, oenv);
704 buf = gmx::formatString("T = %g (K) ", ir->opts.ref_t[0]);
706 if ((ir->efep != FreeEnergyPerturbationType::SlowGrowth)
707 && (ir->efep != FreeEnergyPerturbationType::Expanded))
709 if ((fep->init_lambda >= 0) && (n_lambda_terms == 1))
711 /* compatibility output */
712 buf += gmx::formatString("%s = %.4f", lambda, fep->init_lambda);
716 print_lambda_vector(fep, fep->init_fep_state, true, false, lambda_vec_str);
717 print_lambda_vector(fep, fep->init_fep_state, true, true, lambda_name_str);
718 buf += gmx::formatString(
719 "%s %d: %s = %s", lambdastate, fep->init_fep_state, lambda_name_str, lambda_vec_str);
722 xvgr_subtitle(fp, buf.c_str(), oenv);
726 if (fep->dhdl_derivatives == DhDlDerivativeCalculation::Yes)
728 nsets_dhdl = n_lambda_terms;
730 /* count the number of delta_g states */
731 nsets_de = fep->lambda_stop_n - fep->lambda_start_n;
733 nsets = nsets_dhdl + nsets_de; /* dhdl + fep differences */
735 if (fep->n_lambda > 0 && (expand->elmcmove > LambdaMoveCalculation::No))
737 nsets += 1; /*add fep state for expanded ensemble */
740 if (fep->edHdLPrintEnergy != FreeEnergyPrintEnergy::No)
742 nsets += 1; /* add energy to the dhdl as well */
746 if ((ir->epc != PressureCoupling::No) && (fep->n_lambda > 0) && (fep->init_lambda < 0))
748 nsetsextend += 1; /* for PV term, other terms possible if required for
749 the reduced potential (only needed with foreign
750 lambda, and only output when init_lambda is not
751 set in order to maintain compatibility of the
755 std::vector<std::string> setname(nsetsextend);
757 if (expand->elmcmove > LambdaMoveCalculation::No)
759 /* state for the fep_vals, if we have alchemical sampling */
760 setname[s++] = "Thermodynamic state";
763 if (fep->edHdLPrintEnergy != FreeEnergyPrintEnergy::No)
766 switch (fep->edHdLPrintEnergy)
768 case FreeEnergyPrintEnergy::Potential:
769 energy = gmx::formatString("%s (%s)", "Potential Energy", unit_energy);
771 case FreeEnergyPrintEnergy::Total:
772 case FreeEnergyPrintEnergy::Yes:
773 default: energy = gmx::formatString("%s (%s)", "Total Energy", unit_energy);
775 setname[s++] = energy;
778 if (fep->dhdl_derivatives == DhDlDerivativeCalculation::Yes)
780 for (auto i : keysOf(fep->separate_dvdl))
782 if (fep->separate_dvdl[i])
784 std::string derivative;
785 if ((fep->init_lambda >= 0) && (n_lambda_terms == 1))
787 /* compatibility output */
788 derivative = gmx::formatString("%s %s %.4f", dhdl, lambda, fep->init_lambda);
792 double lam = fep->init_lambda;
793 if (fep->init_lambda < 0)
795 lam = fep->all_lambda[i][fep->init_fep_state];
797 derivative = gmx::formatString("%s %s = %.4f", dhdl, enumValueToStringSingular(i), lam);
799 setname[s++] = derivative;
804 if (fep->n_lambda > 0)
806 /* g_bar has to determine the lambda values used in this simulation
807 * from this xvg legend.
810 if (expand->elmcmove > LambdaMoveCalculation::No)
812 nsetsbegin = 1; /* for including the expanded ensemble */
819 if (fep->edHdLPrintEnergy != FreeEnergyPrintEnergy::No)
823 nsetsbegin += nsets_dhdl;
825 for (i = fep->lambda_start_n; i < fep->lambda_stop_n; i++)
827 print_lambda_vector(fep, i, false, false, lambda_vec_str);
829 if ((fep->init_lambda >= 0) && (n_lambda_terms == 1))
831 /* for compatible dhdl.xvg files */
832 buf = gmx::formatString("%s %s %s", deltag, lambda, lambda_vec_str);
836 buf = gmx::formatString("%s %s to %s", deltag, lambda, lambda_vec_str);
841 /* print the temperature for this state if doing simulated annealing */
842 buf += gmx::formatString(
843 "T = %g (%s)", ir->simtempvals->temperatures[s - (nsetsbegin)], unit_temp_K);
849 setname[s++] = gmx::formatString("pV (%s)", unit_energy);
852 xvgrLegend(fp, setname, oenv);
861 void EnergyOutput::addDataAtEnergyStep(bool bDoDHDL,
865 const gmx_enerdata_t* enerd,
867 const t_expanded* expand,
869 PTCouplingArrays ptCouplingArrays,
875 const gmx_ekindata_t* ekind,
877 const gmx::Constraints* constr)
879 int j, k, kk, n, gid;
880 real crmsd[2], tmp6[6];
881 real bs[tricl_boxs_nm.size()], vol, dens, enthalpy;
882 real eee[static_cast<int>(NonBondedEnergyTerms::Count)];
883 gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, double> store_dhdl;
884 real store_energy = 0;
886 real pv = 0.0; // static analyzer warns about uninitialized variable warnings here.
888 /* Do NOT use the box in the state variable, but the separate box provided
889 * as an argument. This is because we sometimes need to write the box from
890 * the last timestep to match the trajectory frames.
892 add_ebin_indexed(ebin_, ie_, gmx::ArrayRef<bool>(bEner_), enerd->term, bSum);
895 crmsd[0] = constr->rmsd();
896 add_ebin(ebin_, iconrmsd_, nCrmsd_, crmsd, false);
909 nboxs = tricl_boxs_nm.size();
916 nboxs = boxs_nm.size();
918 vol = box[XX][XX] * box[YY][YY] * box[ZZ][ZZ];
919 dens = (tmass * gmx::c_amu) / (vol * gmx::c_nano * gmx::c_nano * gmx::c_nano);
920 add_ebin(ebin_, ib_, nboxs, bs, bSum);
921 add_ebin(ebin_, ivol_, 1, &vol, bSum);
922 add_ebin(ebin_, idens_, 1, &dens, bSum);
926 /* This is pV (in kJ/mol). The pressure is the reference pressure,
927 not the instantaneous pressure */
928 pv = vol * ref_p_ / gmx::c_presfac;
930 add_ebin(ebin_, ipv_, 1, &pv, bSum);
931 enthalpy = pv + enerd->term[F_ETOT];
932 add_ebin(ebin_, ienthalpy_, 1, &enthalpy, bSum);
937 add_ebin(ebin_, isvir_, 9, svir[0], bSum);
938 add_ebin(ebin_, ifvir_, 9, fvir[0], bSum);
942 add_ebin(ebin_, ivir_, 9, vir[0], bSum);
943 add_ebin(ebin_, ipres_, 9, pres[0], bSum);
944 tmp = (pres[ZZ][ZZ] - (pres[XX][XX] + pres[YY][YY]) * 0.5) * box[ZZ][ZZ];
945 add_ebin(ebin_, isurft_, 1, &tmp, bSum);
947 if (epc_ == PressureCoupling::ParrinelloRahman || epc_ == PressureCoupling::Mttk)
949 tmp6[0] = ptCouplingArrays.boxv[XX][XX];
950 tmp6[1] = ptCouplingArrays.boxv[YY][YY];
951 tmp6[2] = ptCouplingArrays.boxv[ZZ][ZZ];
952 tmp6[3] = ptCouplingArrays.boxv[YY][XX];
953 tmp6[4] = ptCouplingArrays.boxv[ZZ][XX];
954 tmp6[5] = ptCouplingArrays.boxv[ZZ][YY];
955 add_ebin(ebin_, ipc_, bTricl_ ? 6 : 3, tmp6, bSum);
959 add_ebin(ebin_, imu_, 3, mu_tot, bSum);
961 if (ekind && ekind->cosacc.cos_accel != 0)
963 vol = box[XX][XX] * box[YY][YY] * box[ZZ][ZZ];
964 dens = (tmass * gmx::c_amu) / (vol * gmx::c_nano * gmx::c_nano * gmx::c_nano);
965 add_ebin(ebin_, ivcos_, 1, &(ekind->cosacc.vcos), bSum);
966 /* 1/viscosity, unit 1/(kg m^-1 s^-1) */
968 / (ekind->cosacc.cos_accel / (ekind->cosacc.vcos * gmx::c_pico) * dens
969 * gmx::square(box[ZZ][ZZ] * gmx::c_nano / (2 * M_PI)));
970 add_ebin(ebin_, ivisc_, 1, &tmp, bSum);
975 for (int i = 0; (i < nEg_); i++)
977 for (j = i; (j < nEg_); j++)
979 gid = GID(i, j, nEg_);
980 for (k = kk = 0; (k < static_cast<int>(NonBondedEnergyTerms::Count)); k++)
984 eee[kk++] = enerd->grpp.energyGroupPairTerms[k][gid];
987 add_ebin(ebin_, igrp_[n], nEc_, eee, bSum);
995 for (int i = 0; (i < nTC_); i++)
997 tmp_r_[i] = ekind->tcstat[i].T;
999 add_ebin(ebin_, itemp_, nTC_, tmp_r_, bSum);
1001 if (etc_ == TemperatureCoupling::NoseHoover)
1003 /* whether to print Nose-Hoover chains: */
1004 if (bPrintNHChains_)
1008 for (int i = 0; (i < nTC_); i++)
1010 for (j = 0; j < nNHC_; j++)
1013 tmp_r_[2 * k] = ptCouplingArrays.nosehoover_xi[k];
1014 tmp_r_[2 * k + 1] = ptCouplingArrays.nosehoover_vxi[k];
1017 add_ebin(ebin_, itc_, mde_n_, tmp_r_, bSum);
1021 for (int i = 0; (i < nTCP_); i++)
1023 for (j = 0; j < nNHC_; j++)
1026 tmp_r_[2 * k] = ptCouplingArrays.nhpres_xi[k];
1027 tmp_r_[2 * k + 1] = ptCouplingArrays.nhpres_vxi[k];
1030 add_ebin(ebin_, itcb_, mdeb_n_, tmp_r_, bSum);
1035 for (int i = 0; (i < nTC_); i++)
1037 tmp_r_[2 * i] = ptCouplingArrays.nosehoover_xi[i];
1038 tmp_r_[2 * i + 1] = ptCouplingArrays.nosehoover_vxi[i];
1040 add_ebin(ebin_, itc_, mde_n_, tmp_r_, bSum);
1044 else if (etc_ == TemperatureCoupling::Berendsen || etc_ == TemperatureCoupling::Yes
1045 || etc_ == TemperatureCoupling::VRescale)
1047 for (int i = 0; (i < nTC_); i++)
1049 tmp_r_[i] = ekind->tcstat[i].lambda;
1051 add_ebin(ebin_, itc_, nTC_, tmp_r_, bSum);
1055 ebin_increase_count(1, ebin_, bSum);
1057 // BAR + thermodynamic integration values
1058 if ((fp_dhdl_ || dhc_) && bDoDHDL)
1060 const auto& foreignTerms = enerd->foreignLambdaTerms;
1061 for (int i = 0; i < foreignTerms.numLambdas(); i++)
1063 /* zero for simulated tempering */
1064 dE_[i] = foreignTerms.deltaH(i);
1065 if (numTemperatures_ > 0)
1067 GMX_RELEASE_ASSERT(numTemperatures_ > fep_state,
1068 "Number of lambdas in state is bigger then in input record");
1070 numTemperatures_ >= foreignTerms.numLambdas(),
1071 "Number of lambdas in energy data is bigger then in input record");
1072 /* MRS: is this right, given the way we have defined the exchange probabilities? */
1073 /* is this even useful to have at all? */
1074 dE_[i] += (temperatures_[i] / temperatures_[fep_state] - 1.0) * enerd->term[F_EKIN];
1080 fprintf(fp_dhdl_, "%.4f", time);
1081 /* the current free energy state */
1083 /* print the current state if we are doing expanded ensemble */
1084 if (expand->elmcmove > LambdaMoveCalculation::No)
1086 fprintf(fp_dhdl_, " %4d", fep_state);
1088 /* total energy (for if the temperature changes */
1090 if (fep->edHdLPrintEnergy != FreeEnergyPrintEnergy::No)
1092 switch (fep->edHdLPrintEnergy)
1094 case FreeEnergyPrintEnergy::Potential:
1095 store_energy = enerd->term[F_EPOT];
1097 case FreeEnergyPrintEnergy::Total:
1098 case FreeEnergyPrintEnergy::Yes:
1099 default: store_energy = enerd->term[F_ETOT];
1101 fprintf(fp_dhdl_, " %#.8g", store_energy);
1104 if (fep->dhdl_derivatives == DhDlDerivativeCalculation::Yes)
1106 for (auto i : keysOf(fep->separate_dvdl))
1108 if (fep->separate_dvdl[i])
1110 /* assumes F_DVDL is first */
1111 fprintf(fp_dhdl_, " %#.8g", enerd->term[F_DVDL + static_cast<int>(i)]);
1115 for (int i = fep->lambda_start_n; i < fep->lambda_stop_n; i++)
1117 fprintf(fp_dhdl_, " %#.8g", dE_[i]);
1119 if (bDynBox_ && bDiagPres_ && (epc_ != PressureCoupling::No)
1120 && foreignTerms.numLambdas() > 0 && (fep->init_lambda < 0))
1122 fprintf(fp_dhdl_, " %#.8g", pv); /* PV term only needed when
1123 there are alternate state
1124 lambda and we're not in
1125 compatibility mode */
1127 fprintf(fp_dhdl_, "\n");
1128 /* and the binary free energy output */
1130 if (dhc_ && bDoDHDL)
1133 for (auto i : keysOf(fep->separate_dvdl))
1135 if (fep->separate_dvdl[i])
1137 /* assumes F_DVDL is first */
1138 store_dhdl[idhdl] = enerd->term[F_DVDL + static_cast<int>(i)];
1142 store_energy = enerd->term[F_ETOT];
1143 /* store_dh is dE */
1144 mde_delta_h_coll_add_dh(
1145 dhc_, static_cast<double>(fep_state), store_energy, pv, store_dhdl, dE_ + fep->lambda_start_n, time);
1149 if (conservedEnergyTracker_)
1151 conservedEnergyTracker_->addPoint(
1152 time, bEner_[F_ECONSERVED] ? enerd->term[F_ECONSERVED] : enerd->term[F_ETOT]);
1156 void EnergyOutput::recordNonEnergyStep()
1158 ebin_increase_count(1, ebin_, false);
1161 void EnergyOutput::printHeader(FILE* log, int64_t steps, double time)
1170 gmx_step_str(steps, buf),
1174 void EnergyOutput::printStepToEnergyFile(ener_file* fp_ene,
1188 fr.nsteps = ebin_->nsteps;
1190 fr.nsum = ebin_->nsum;
1191 fr.nre = (bEne) ? ebin_->nener : 0;
1193 int ndisre = bDR ? fcd->disres->npair : 0;
1194 /* these are for the old-style blocks (1 subblock, only reals), because
1195 there can be only one per ID for these */
1199 /* Optional additional old-style (real-only) blocks. */
1200 for (int i = 0; i < enxNR; i++)
1205 if (bOR && fcd->orires->nr > 0)
1207 t_oriresdata& orires = *fcd->orires;
1208 diagonalize_orires_tensors(&orires);
1209 nr[enxOR] = orires.nr;
1210 block[enxOR] = orires.otav;
1212 nr[enxORI] = (orires.oinsl != orires.otav) ? orires.nr : 0;
1213 block[enxORI] = orires.oinsl;
1214 id[enxORI] = enxORI;
1215 nr[enxORT] = orires.nex * 12;
1216 block[enxORT] = orires.eig;
1217 id[enxORT] = enxORT;
1220 /* whether we are going to write anything out: */
1221 if (fr.nre || ndisre || nr[enxOR] || nr[enxORI])
1223 /* the old-style blocks go first */
1225 for (int i = 0; i < enxNR; i++)
1232 add_blocks_enxframe(&fr, fr.nblock);
1233 for (int b = 0; b < fr.nblock; b++)
1235 add_subblocks_enxblock(&(fr.block[b]), 1);
1236 fr.block[b].id = id[b];
1237 fr.block[b].sub[0].nr = nr[b];
1239 fr.block[b].sub[0].type = xdr_datatype_float;
1240 fr.block[b].sub[0].fval = block[b];
1242 fr.block[b].sub[0].type = xdr_datatype_double;
1243 fr.block[b].sub[0].dval = block[b];
1247 /* check for disre block & fill it. */
1252 add_blocks_enxframe(&fr, fr.nblock);
1254 add_subblocks_enxblock(&(fr.block[db]), 2);
1255 const t_disresdata& disres = *fcd->disres;
1256 fr.block[db].id = enxDISRE;
1257 fr.block[db].sub[0].nr = ndisre;
1258 fr.block[db].sub[1].nr = ndisre;
1260 fr.block[db].sub[0].type = xdr_datatype_float;
1261 fr.block[db].sub[1].type = xdr_datatype_float;
1262 fr.block[db].sub[0].fval = disres.rt;
1263 fr.block[db].sub[1].fval = disres.rm3tav;
1265 fr.block[db].sub[0].type = xdr_datatype_double;
1266 fr.block[db].sub[1].type = xdr_datatype_double;
1267 fr.block[db].sub[0].dval = disres.rt;
1268 fr.block[db].sub[1].dval = disres.rm3tav;
1271 /* here we can put new-style blocks */
1273 /* Free energy perturbation blocks */
1276 mde_delta_h_coll_handle_block(dhc_, &fr, fr.nblock);
1279 /* we can now free & reset the data in the blocks */
1282 mde_delta_h_coll_reset(dhc_);
1285 /* AWH bias blocks. */
1286 if (awh != nullptr) // TODO: add boolean flag.
1288 awh->writeToEnergyFrame(step, &fr);
1291 /* do the actual I/O */
1292 do_enx(fp_ene, &fr);
1295 /* We have stored the sums, so reset the sum history */
1296 reset_ebin_sums(ebin_);
1302 if (bOR && fcd->orires->nr > 0)
1304 print_orires_log(log, fcd->orires);
1307 fprintf(log, " Energies (%s)\n", unit_energy);
1308 pr_ebin(log, ebin_, ie_, f_nre_ + nCrmsd_, 5, eprNORMAL, true);
1313 void EnergyOutput::printAnnealingTemperatures(FILE* log, const SimulationGroups* groups, const t_grpopts* opts)
1319 for (int i = 0; i < opts->ngtc; i++)
1321 if (opts->annealing[i] != SimulatedAnnealing::No)
1324 "Current ref_t for group %s: %8.1f\n",
1325 *(groups->groupNames[groups->groups[SimulationAtomGroupType::TemperatureCoupling][i]]),
1334 void EnergyOutput::printAverages(FILE* log, const SimulationGroups* groups)
1336 if (ebin_->nsum_sim <= 0)
1340 fprintf(log, "Not enough data recorded to report energy averages\n");
1347 char buf1[22], buf2[22];
1349 fprintf(log, "\t<====== ############### ==>\n");
1350 fprintf(log, "\t<==== A V E R A G E S ====>\n");
1351 fprintf(log, "\t<== ############### ======>\n\n");
1354 "\tStatistics over %s steps using %s frames\n",
1355 gmx_step_str(ebin_->nsteps_sim, buf1),
1356 gmx_step_str(ebin_->nsum_sim, buf2));
1359 fprintf(log, " Energies (%s)\n", unit_energy);
1360 pr_ebin(log, ebin_, ie_, f_nre_ + nCrmsd_, 5, eprAVER, true);
1365 pr_ebin(log, ebin_, ib_, bTricl_ ? tricl_boxs_nm.size() : boxs_nm.size(), 5, eprAVER, true);
1370 fprintf(log, " Constraint Virial (%s)\n", unit_energy);
1371 pr_ebin(log, ebin_, isvir_, 9, 3, eprAVER, false);
1373 fprintf(log, " Force Virial (%s)\n", unit_energy);
1374 pr_ebin(log, ebin_, ifvir_, 9, 3, eprAVER, false);
1379 fprintf(log, " Total Virial (%s)\n", unit_energy);
1380 pr_ebin(log, ebin_, ivir_, 9, 3, eprAVER, false);
1382 fprintf(log, " Pressure (%s)\n", unit_pres_bar);
1383 pr_ebin(log, ebin_, ipres_, 9, 3, eprAVER, false);
1388 fprintf(log, " Total Dipole (%s)\n", unit_dipole_D);
1389 pr_ebin(log, ebin_, imu_, 3, 3, eprAVER, false);
1395 int padding = 8 - strlen(unit_energy);
1396 fprintf(log, "%*sEpot (%s) ", padding, "", unit_energy);
1397 for (auto key : keysOf(bEInd_))
1401 fprintf(log, "%12s ", enumValueToString(key));
1407 for (int i = 0; (i < nEg_); i++)
1409 int ni = groups->groups[SimulationAtomGroupType::EnergyOutput][i];
1410 for (int j = i; (j < nEg_); j++)
1412 int nj = groups->groups[SimulationAtomGroupType::EnergyOutput][j];
1414 14 - (strlen(*(groups->groupNames[ni])) + strlen(*(groups->groupNames[nj])));
1415 fprintf(log, "%*s%s-%s", padding, "", *(groups->groupNames[ni]), *(groups->groupNames[nj]));
1416 pr_ebin(log, ebin_, igrp_[n], nEc_, nEc_, eprAVER, false);
1424 pr_ebin(log, ebin_, itemp_, nTC_, 4, eprAVER, true);
1430 void EnergyOutput::fillEnergyHistory(energyhistory_t* enerhist) const
1432 const t_ebin* const ebin = ebin_;
1434 enerhist->nsteps = ebin->nsteps;
1435 enerhist->nsum = ebin->nsum;
1436 enerhist->nsteps_sim = ebin->nsteps_sim;
1437 enerhist->nsum_sim = ebin->nsum_sim;
1441 /* This will only actually resize the first time */
1442 enerhist->ener_ave.resize(ebin->nener);
1443 enerhist->ener_sum.resize(ebin->nener);
1445 for (int i = 0; i < ebin->nener; i++)
1447 enerhist->ener_ave[i] = ebin->e[i].eav;
1448 enerhist->ener_sum[i] = ebin->e[i].esum;
1452 if (ebin->nsum_sim > 0)
1454 /* This will only actually resize the first time */
1455 enerhist->ener_sum_sim.resize(ebin->nener);
1457 for (int i = 0; i < ebin->nener; i++)
1459 enerhist->ener_sum_sim[i] = ebin->e_sim[i].esum;
1464 mde_delta_h_coll_update_energyhistory(dhc_, enerhist);
1468 void EnergyOutput::restoreFromEnergyHistory(const energyhistory_t& enerhist)
1470 unsigned int nener = static_cast<unsigned int>(ebin_->nener);
1472 if ((enerhist.nsum > 0 && nener != enerhist.ener_sum.size())
1473 || (enerhist.nsum_sim > 0 && nener != enerhist.ener_sum_sim.size()))
1476 "Mismatch between number of energies in run input (%u) and checkpoint file (%zu "
1479 enerhist.ener_sum.size(),
1480 enerhist.ener_sum_sim.size());
1483 ebin_->nsteps = enerhist.nsteps;
1484 ebin_->nsum = enerhist.nsum;
1485 ebin_->nsteps_sim = enerhist.nsteps_sim;
1486 ebin_->nsum_sim = enerhist.nsum_sim;
1488 for (int i = 0; i < ebin_->nener; i++)
1490 ebin_->e[i].eav = (enerhist.nsum > 0 ? enerhist.ener_ave[i] : 0);
1491 ebin_->e[i].esum = (enerhist.nsum > 0 ? enerhist.ener_sum[i] : 0);
1492 ebin_->e_sim[i].esum = (enerhist.nsum_sim > 0 ? enerhist.ener_sum_sim[i] : 0);
1496 mde_delta_h_coll_restore_energyhistory(dhc_, enerhist.deltaHForeignLambdas.get());
1500 int EnergyOutput::numEnergyTerms() const
1502 return ebin_->nener;
1505 void EnergyOutput::printEnergyConservation(FILE* fplog, int simulationPart, bool usingMdIntegrator) const
1507 if (fplog == nullptr)
1512 if (conservedEnergyTracker_)
1514 std::string partName = formatString("simulation part #%d", simulationPart);
1515 fprintf(fplog, "\n%s\n", conservedEnergyTracker_->energyDriftString(partName).c_str());
1517 else if (usingMdIntegrator)
1520 "\nCannot report drift of the conserved energy quantity because simulations share "