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50 #include "gromacs/commandline/filenm.h"
51 #include "gromacs/domdec/domdec.h"
52 #include "gromacs/domdec/domdec_struct.h"
53 #include "gromacs/ewald/ewald.h"
54 #include "gromacs/ewald/pme_pp_comm_gpu.h"
55 #include "gromacs/fileio/filetypes.h"
56 #include "gromacs/gmxlib/network.h"
57 #include "gromacs/gmxlib/nonbonded/nonbonded.h"
58 #include "gromacs/gpu_utils/gpu_utils.h"
59 #include "gromacs/hardware/hw_info.h"
60 #include "gromacs/listed_forces/gpubonded.h"
61 #include "gromacs/listed_forces/listed_forces.h"
62 #include "gromacs/listed_forces/pairs.h"
63 #include "gromacs/math/functions.h"
64 #include "gromacs/math/utilities.h"
65 #include "gromacs/math/vec.h"
66 #include "gromacs/mdlib/dispersioncorrection.h"
67 #include "gromacs/mdlib/force.h"
68 #include "gromacs/mdlib/forcerec_threading.h"
69 #include "gromacs/mdlib/gmx_omp_nthreads.h"
70 #include "gromacs/mdlib/md_support.h"
71 #include "gromacs/mdlib/wall.h"
72 #include "gromacs/mdlib/wholemoleculetransform.h"
73 #include "gromacs/mdtypes/commrec.h"
74 #include "gromacs/mdtypes/fcdata.h"
75 #include "gromacs/mdtypes/forcerec.h"
76 #include "gromacs/mdtypes/group.h"
77 #include "gromacs/mdtypes/iforceprovider.h"
78 #include "gromacs/mdtypes/inputrec.h"
79 #include "gromacs/mdtypes/interaction_const.h"
80 #include "gromacs/mdtypes/md_enums.h"
81 #include "gromacs/mdtypes/multipletimestepping.h"
82 #include "gromacs/mdtypes/nblist.h"
83 #include "gromacs/nbnxm/nbnxm.h"
84 #include "gromacs/pbcutil/ishift.h"
85 #include "gromacs/pbcutil/pbc.h"
86 #include "gromacs/tables/forcetable.h"
87 #include "gromacs/topology/mtop_util.h"
88 #include "gromacs/topology/idef.h"
89 #include "gromacs/trajectory/trajectoryframe.h"
90 #include "gromacs/utility/cstringutil.h"
91 #include "gromacs/utility/exceptions.h"
92 #include "gromacs/utility/fatalerror.h"
93 #include "gromacs/utility/gmxassert.h"
94 #include "gromacs/utility/logger.h"
95 #include "gromacs/utility/physicalnodecommunicator.h"
96 #include "gromacs/utility/pleasecite.h"
97 #include "gromacs/utility/smalloc.h"
98 #include "gromacs/utility/strconvert.h"
100 #include "gpuforcereduction.h"
102 ForceHelperBuffers::ForceHelperBuffers(bool haveDirectVirialContributions) :
103 haveDirectVirialContributions_(haveDirectVirialContributions)
105 shiftForces_.resize(gmx::c_numShiftVectors);
108 void ForceHelperBuffers::resize(int numAtoms)
110 if (haveDirectVirialContributions_)
112 forceBufferForDirectVirialContributions_.resize(numAtoms);
116 std::vector<real> makeNonBondedParameterLists(const int numAtomTypes,
117 gmx::ArrayRef<const t_iparams> iparams,
118 bool useBuckinghamPotential)
120 std::vector<real> nbfp;
122 if (useBuckinghamPotential)
124 nbfp.resize(3 * numAtomTypes * numAtomTypes);
126 for (int i = 0; (i < numAtomTypes); i++)
128 for (int j = 0; (j < numAtomTypes); j++, k++)
130 BHAMA(nbfp, numAtomTypes, i, j) = iparams[k].bham.a;
131 BHAMB(nbfp, numAtomTypes, i, j) = iparams[k].bham.b;
132 /* nbfp now includes the 6.0 derivative prefactor */
133 BHAMC(nbfp, numAtomTypes, i, j) = iparams[k].bham.c * 6.0;
139 nbfp.resize(2 * numAtomTypes * numAtomTypes);
141 for (int i = 0; (i < numAtomTypes); i++)
143 for (int j = 0; (j < numAtomTypes); j++, k++)
145 /* nbfp now includes the 6.0/12.0 derivative prefactors */
146 C6(nbfp, numAtomTypes, i, j) = iparams[k].lj.c6 * 6.0;
147 C12(nbfp, numAtomTypes, i, j) = iparams[k].lj.c12 * 12.0;
155 std::vector<real> makeLJPmeC6GridCorrectionParameters(const int numAtomTypes,
156 gmx::ArrayRef<const t_iparams> iparams,
157 LongRangeVdW ljpme_combination_rule)
159 /* For LJ-PME simulations, we correct the energies with the reciprocal space
160 * inside of the cut-off. To do this the non-bonded kernels needs to have
161 * access to the C6-values used on the reciprocal grid in pme.c
164 std::vector<real> grid(2 * numAtomTypes * numAtomTypes, 0.0);
166 for (int i = 0; (i < numAtomTypes); i++)
168 for (int j = 0; (j < numAtomTypes); j++, k++)
170 real c6i = iparams[i * (numAtomTypes + 1)].lj.c6;
171 real c12i = iparams[i * (numAtomTypes + 1)].lj.c12;
172 real c6j = iparams[j * (numAtomTypes + 1)].lj.c6;
173 real c12j = iparams[j * (numAtomTypes + 1)].lj.c12;
174 real c6 = std::sqrt(c6i * c6j);
175 if (ljpme_combination_rule == LongRangeVdW::LB && !gmx_numzero(c6) && !gmx_numzero(c12i)
176 && !gmx_numzero(c12j))
178 real sigmai = gmx::sixthroot(c12i / c6i);
179 real sigmaj = gmx::sixthroot(c12j / c6j);
180 real epsi = c6i * c6i / c12i;
181 real epsj = c6j * c6j / c12j;
182 c6 = std::sqrt(epsi * epsj) * gmx::power6(0.5 * (sigmai + sigmaj));
184 /* Store the elements at the same relative positions as C6 in nbfp in order
185 * to simplify access in the kernels
187 grid[2 * (numAtomTypes * i + j)] = c6 * 6.0;
200 static std::vector<cginfo_mb_t> init_cginfo_mb(const gmx_mtop_t& mtop, const t_forcerec* fr)
205 snew(type_VDW, fr->ntype);
206 for (int ai = 0; ai < fr->ntype; ai++)
208 type_VDW[ai] = FALSE;
209 for (int j = 0; j < fr->ntype; j++)
211 type_VDW[ai] = type_VDW[ai] || fr->haveBuckingham || C6(fr->nbfp, fr->ntype, ai, j) != 0
212 || C12(fr->nbfp, fr->ntype, ai, j) != 0;
216 std::vector<cginfo_mb_t> cginfoPerMolblock;
218 for (size_t mb = 0; mb < mtop.molblock.size(); mb++)
220 const gmx_molblock_t& molb = mtop.molblock[mb];
221 const gmx_moltype_t& molt = mtop.moltype[molb.type];
222 const auto& excl = molt.excls;
224 /* Check if the cginfo is identical for all molecules in this block.
225 * If so, we only need an array of the size of one molecule.
226 * Otherwise we make an array of #mol times #cgs per molecule.
229 for (int m = 0; m < molb.nmol; m++)
231 const int am = m * molt.atoms.nr;
232 for (int a = 0; a < molt.atoms.nr; a++)
234 if (getGroupType(mtop.groups, SimulationAtomGroupType::QuantumMechanics, a_offset + am + a)
235 != getGroupType(mtop.groups, SimulationAtomGroupType::QuantumMechanics, a_offset + a))
239 if (!mtop.groups.groupNumbers[SimulationAtomGroupType::QuantumMechanics].empty())
241 if (mtop.groups.groupNumbers[SimulationAtomGroupType::QuantumMechanics][a_offset + am + a]
242 != mtop.groups.groupNumbers[SimulationAtomGroupType::QuantumMechanics][a_offset + a])
250 cginfo_mb_t cginfo_mb;
251 cginfo_mb.cg_start = a_offset;
252 cginfo_mb.cg_end = a_offset + molb.nmol * molt.atoms.nr;
253 cginfo_mb.cg_mod = (bId ? 1 : molb.nmol) * molt.atoms.nr;
254 cginfo_mb.cginfo.resize(cginfo_mb.cg_mod);
255 gmx::ArrayRef<int> cginfo = cginfo_mb.cginfo;
257 /* Set constraints flags for constrained atoms */
258 snew(a_con, molt.atoms.nr);
259 for (int ftype = 0; ftype < F_NRE; ftype++)
261 if (interaction_function[ftype].flags & IF_CONSTRAINT)
263 const int nral = NRAL(ftype);
264 for (int ia = 0; ia < molt.ilist[ftype].size(); ia += 1 + nral)
268 for (a = 0; a < nral; a++)
270 a_con[molt.ilist[ftype].iatoms[ia + 1 + a]] =
271 (ftype == F_SETTLE ? acSETTLE : acCONSTRAINT);
277 for (int m = 0; m < (bId ? 1 : molb.nmol); m++)
279 const int molculeOffsetInBlock = m * molt.atoms.nr;
280 for (int a = 0; a < molt.atoms.nr; a++)
282 const t_atom& atom = molt.atoms.atom[a];
283 int& atomInfo = cginfo[molculeOffsetInBlock + a];
285 /* Store the energy group in cginfo */
286 int gid = getGroupType(mtop.groups,
287 SimulationAtomGroupType::EnergyOutput,
288 a_offset + molculeOffsetInBlock + a);
289 SET_CGINFO_GID(atomInfo, gid);
291 bool bHaveVDW = (type_VDW[atom.type] || type_VDW[atom.typeB]);
292 bool bHaveQ = (atom.q != 0 || atom.qB != 0);
294 bool haveExclusions = false;
295 /* Loop over all the exclusions of atom ai */
296 for (const int j : excl[a])
300 haveExclusions = true;
307 case acCONSTRAINT: SET_CGINFO_CONSTR(atomInfo); break;
308 case acSETTLE: SET_CGINFO_SETTLE(atomInfo); break;
313 SET_CGINFO_EXCL_INTER(atomInfo);
317 SET_CGINFO_HAS_VDW(atomInfo);
321 SET_CGINFO_HAS_Q(atomInfo);
323 if (fr->efep != FreeEnergyPerturbationType::No && PERTURBED(atom))
325 SET_CGINFO_FEP(atomInfo);
332 cginfoPerMolblock.push_back(cginfo_mb);
334 a_offset += molb.nmol * molt.atoms.nr;
338 return cginfoPerMolblock;
341 static std::vector<int> cginfo_expand(const int nmb, gmx::ArrayRef<const cginfo_mb_t> cgi_mb)
343 const int ncg = cgi_mb[nmb - 1].cg_end;
345 std::vector<int> cginfo(ncg);
348 for (int cg = 0; cg < ncg; cg++)
350 while (cg >= cgi_mb[mb].cg_end)
354 cginfo[cg] = cgi_mb[mb].cginfo[(cg - cgi_mb[mb].cg_start) % cgi_mb[mb].cg_mod];
360 /* Sets the sum of charges (squared) and C6 in the system in fr.
361 * Returns whether the system has a net charge.
363 static bool set_chargesum(FILE* log, t_forcerec* fr, const gmx_mtop_t& mtop)
365 /*This now calculates sum for q and c6*/
366 double qsum, q2sum, q, c6sum, c6;
371 for (const gmx_molblock_t& molb : mtop.molblock)
373 int nmol = molb.nmol;
374 const t_atoms* atoms = &mtop.moltype[molb.type].atoms;
375 for (int i = 0; i < atoms->nr; i++)
377 q = atoms->atom[i].q;
379 q2sum += nmol * q * q;
380 c6 = mtop.ffparams.iparams[atoms->atom[i].type * (mtop.ffparams.atnr + 1)].lj.c6;
385 fr->q2sum[0] = q2sum;
386 fr->c6sum[0] = c6sum;
388 if (fr->efep != FreeEnergyPerturbationType::No)
393 for (const gmx_molblock_t& molb : mtop.molblock)
395 int nmol = molb.nmol;
396 const t_atoms* atoms = &mtop.moltype[molb.type].atoms;
397 for (int i = 0; i < atoms->nr; i++)
399 q = atoms->atom[i].qB;
401 q2sum += nmol * q * q;
402 c6 = mtop.ffparams.iparams[atoms->atom[i].typeB * (mtop.ffparams.atnr + 1)].lj.c6;
406 fr->q2sum[1] = q2sum;
407 fr->c6sum[1] = c6sum;
412 fr->qsum[1] = fr->qsum[0];
413 fr->q2sum[1] = fr->q2sum[0];
414 fr->c6sum[1] = fr->c6sum[0];
418 if (fr->efep == FreeEnergyPerturbationType::No)
420 fprintf(log, "System total charge: %.3f\n", fr->qsum[0]);
424 fprintf(log, "System total charge, top. A: %.3f top. B: %.3f\n", fr->qsum[0], fr->qsum[1]);
428 /* A cut-off of 1e-4 is used to catch rounding errors due to ascii input */
429 return (std::abs(fr->qsum[0]) > 1e-4 || std::abs(fr->qsum[1]) > 1e-4);
432 /*!\brief If there's bonded interactions of type \c ftype1 or \c
433 * ftype2 present in the topology, build an array of the number of
434 * interactions present for each bonded interaction index found in the
437 * \c ftype1 or \c ftype2 may be set to -1 to disable seeking for a
438 * valid type with that parameter.
440 * \c count will be reallocated as necessary to fit the largest bonded
441 * interaction index found, and its current size will be returned in
442 * \c ncount. It will contain zero for every bonded interaction index
443 * for which no interactions are present in the topology.
445 static void count_tables(int ftype1, int ftype2, const gmx_mtop_t& mtop, int* ncount, int** count)
447 int ftype, i, j, tabnr;
449 // Loop over all moleculetypes
450 for (const gmx_moltype_t& molt : mtop.moltype)
452 // Loop over all interaction types
453 for (ftype = 0; ftype < F_NRE; ftype++)
455 // If the current interaction type is one of the types whose tables we're trying to count...
456 if (ftype == ftype1 || ftype == ftype2)
458 const InteractionList& il = molt.ilist[ftype];
459 const int stride = 1 + NRAL(ftype);
460 // ... and there are actually some interactions for this type
461 for (i = 0; i < il.size(); i += stride)
463 // Find out which table index the user wanted
464 tabnr = mtop.ffparams.iparams[il.iatoms[i]].tab.table;
467 gmx_fatal(FARGS, "A bonded table number is smaller than 0: %d\n", tabnr);
469 // Make room for this index in the data structure
470 if (tabnr >= *ncount)
472 srenew(*count, tabnr + 1);
473 for (j = *ncount; j < tabnr + 1; j++)
479 // Record that this table index is used and must have a valid file
487 /*!\brief If there's bonded interactions of flavour \c tabext and type
488 * \c ftype1 or \c ftype2 present in the topology, seek them in the
489 * list of filenames passed to mdrun, and make bonded tables from
492 * \c ftype1 or \c ftype2 may be set to -1 to disable seeking for a
493 * valid type with that parameter.
495 * A fatal error occurs if no matching filename is found.
497 static std::vector<bondedtable_t> make_bonded_tables(FILE* fplog,
500 const gmx_mtop_t& mtop,
501 gmx::ArrayRef<const std::string> tabbfnm,
504 std::vector<bondedtable_t> tab;
507 int* count = nullptr;
508 count_tables(ftype1, ftype2, mtop, &ncount, &count);
510 // Are there any relevant tabulated bond interactions?
514 for (int i = 0; i < ncount; i++)
516 // Do any interactions exist that requires this table?
519 // This pattern enforces the current requirement that
520 // table filenames end in a characteristic sequence
521 // before the file type extension, and avoids table 13
522 // being recognized and used for table 1.
523 std::string patternToFind = gmx::formatString("_%s%d.%s", tabext, i, ftp2ext(efXVG));
524 bool madeTable = false;
525 for (gmx::index j = 0; j < tabbfnm.ssize() && !madeTable; ++j)
527 if (gmx::endsWith(tabbfnm[j], patternToFind))
529 // Finally read the table from the file found
530 tab[i] = make_bonded_table(fplog, tabbfnm[j].c_str(), NRAL(ftype1) - 2);
536 bool isPlural = (ftype2 != -1);
538 "Tabulated interaction of type '%s%s%s' with index %d cannot be used "
539 "because no table file whose name matched '%s' was passed via the "
540 "gmx mdrun -tableb command-line option.",
541 interaction_function[ftype1].longname,
542 isPlural ? "' or '" : "",
543 isPlural ? interaction_function[ftype2].longname : "",
545 patternToFind.c_str());
555 void forcerec_set_ranges(t_forcerec* fr, int natoms_force, int natoms_force_constr, int natoms_f_novirsum)
557 fr->natoms_force = natoms_force;
558 fr->natoms_force_constr = natoms_force_constr;
560 for (auto& forceHelperBuffers : fr->forceHelperBuffers)
562 forceHelperBuffers.resize(natoms_f_novirsum);
566 /* Generate Coulomb and/or Van der Waals Ewald long-range correction tables
568 * Tables are generated for one or both, depending on if the pointers
569 * are non-null. The spacing for both table sets is the same and obeys
570 * both accuracy requirements, when relevant.
572 static void init_ewald_f_table(const interaction_const_t& ic,
575 EwaldCorrectionTables* coulombTables,
576 EwaldCorrectionTables* vdwTables)
578 const bool useCoulombTable = (EEL_PME_EWALD(ic.eeltype) && coulombTables != nullptr);
579 const bool useVdwTable = (EVDW_PME(ic.vdwtype) && vdwTables != nullptr);
581 /* Get the Ewald table spacing based on Coulomb and/or LJ
582 * Ewald coefficients and rtol.
584 const real tableScale = ewald_spline3_table_scale(ic, useCoulombTable, useVdwTable);
586 const bool havePerturbedNonbondeds = (ic.softCoreParameters != nullptr);
588 real tableLen = ic.rcoulomb;
589 if ((useCoulombTable || useVdwTable) && havePerturbedNonbondeds && rlist + tabext > 0.0)
591 /* TODO: Ideally this should also check if couple-intramol == no, but that isn't
592 * stored in ir. Grompp puts that info into an opts structure that doesn't make it into the tpr.
593 * The alternative is to look through all the exclusions and check if they come from
594 * couple-intramol == no. Meanwhile, always having larger tables should only affect
595 * memory consumption, not speed (barring cache issues).
597 tableLen = rlist + tabext;
599 const int tableSize = static_cast<int>(tableLen * tableScale) + 2;
604 generateEwaldCorrectionTables(tableSize, tableScale, ic.ewaldcoeff_q, v_q_ewald_lr);
609 *vdwTables = generateEwaldCorrectionTables(tableSize, tableScale, ic.ewaldcoeff_lj, v_lj_ewald_lr);
613 void init_interaction_const_tables(FILE* fp, interaction_const_t* ic, const real rlist, const real tableExtensionLength)
615 if (EEL_PME_EWALD(ic->eeltype) || EVDW_PME(ic->vdwtype))
618 *ic, rlist, tableExtensionLength, ic->coulombEwaldTables.get(), ic->vdwEwaldTables.get());
622 "Initialized non-bonded Ewald tables, spacing: %.2e size: %zu\n\n",
623 1 / ic->coulombEwaldTables->scale,
624 ic->coulombEwaldTables->tableF.size());
629 real cutoff_inf(real cutoff)
633 cutoff = GMX_CUTOFF_INF;
639 void init_forcerec(FILE* fplog,
640 const gmx::MDLogger& mdlog,
641 t_forcerec* forcerec,
642 const t_inputrec& inputrec,
643 const gmx_mtop_t& mtop,
644 const t_commrec* commrec,
648 gmx::ArrayRef<const std::string> tabbfnm,
651 /* The CMake default turns SIMD kernels on, but it might be turned off further down... */
652 forcerec->use_simd_kernels = GMX_USE_SIMD_KERNELS;
654 if (check_box(inputrec.pbcType, box))
656 gmx_fatal(FARGS, "%s", check_box(inputrec.pbcType, box));
659 /* Test particle insertion ? */
660 if (EI_TPI(inputrec.eI))
662 /* Set to the size of the molecule to be inserted (the last one) */
663 gmx::RangePartitioning molecules = gmx_mtop_molecules(mtop);
664 forcerec->n_tpi = molecules.block(molecules.numBlocks() - 1).size();
671 if (inputrec.coulombtype == CoulombInteractionType::RFNecUnsupported
672 || inputrec.coulombtype == CoulombInteractionType::GRFNotused)
674 gmx_fatal(FARGS, "%s electrostatics is no longer supported", enumValueToString(inputrec.coulombtype));
677 if (inputrec.bAdress)
679 gmx_fatal(FARGS, "AdResS simulations are no longer supported");
681 if (inputrec.useTwinRange)
683 gmx_fatal(FARGS, "Twin-range simulations are no longer supported");
685 /* Copy the user determined parameters */
686 forcerec->userint1 = inputrec.userint1;
687 forcerec->userint2 = inputrec.userint2;
688 forcerec->userint3 = inputrec.userint3;
689 forcerec->userint4 = inputrec.userint4;
690 forcerec->userreal1 = inputrec.userreal1;
691 forcerec->userreal2 = inputrec.userreal2;
692 forcerec->userreal3 = inputrec.userreal3;
693 forcerec->userreal4 = inputrec.userreal4;
696 forcerec->fc_stepsize = inputrec.fc_stepsize;
699 forcerec->efep = inputrec.efep;
701 if ((getenv("GMX_DISABLE_SIMD_KERNELS") != nullptr) || (getenv("GMX_NOOPTIMIZEDKERNELS") != nullptr))
703 forcerec->use_simd_kernels = FALSE;
704 if (fplog != nullptr)
707 "\nFound environment variable GMX_DISABLE_SIMD_KERNELS.\n"
708 "Disabling the usage of any SIMD-specific non-bonded & bonded kernel routines\n"
709 "(e.g. SSE2/SSE4.1/AVX).\n\n");
713 forcerec->haveBuckingham = (mtop.ffparams.functype[0] == F_BHAM);
715 /* Neighbour searching stuff */
716 forcerec->pbcType = inputrec.pbcType;
718 /* Determine if we will do PBC for distances in bonded interactions */
719 if (forcerec->pbcType == PbcType::No)
721 forcerec->bMolPBC = FALSE;
725 const bool useEwaldSurfaceCorrection =
726 (EEL_PME_EWALD(inputrec.coulombtype) && inputrec.epsilon_surface != 0);
727 const bool haveOrientationRestraints = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
728 if (!DOMAINDECOMP(commrec))
730 forcerec->bMolPBC = true;
732 if (useEwaldSurfaceCorrection || haveOrientationRestraints)
734 forcerec->wholeMoleculeTransform =
735 std::make_unique<gmx::WholeMoleculeTransform>(mtop, inputrec.pbcType);
740 forcerec->bMolPBC = dd_bonded_molpbc(*commrec->dd, forcerec->pbcType);
742 /* With Ewald surface correction it is useful to support e.g. running water
743 * in parallel with update groups.
744 * With orientation restraints there is no sensible use case supported with DD.
746 if ((useEwaldSurfaceCorrection && !dd_moleculesAreAlwaysWhole(*commrec->dd))
747 || haveOrientationRestraints)
750 "You requested Ewald surface correction or orientation restraints, "
751 "but molecules are broken "
752 "over periodic boundary conditions by the domain decomposition. "
753 "Run without domain decomposition instead.");
757 if (useEwaldSurfaceCorrection)
759 GMX_RELEASE_ASSERT(!DOMAINDECOMP(commrec) || dd_moleculesAreAlwaysWhole(*commrec->dd),
760 "Molecules can not be broken by PBC with epsilon_surface > 0");
764 forcerec->rc_scaling = inputrec.refcoord_scaling;
765 copy_rvec(inputrec.posres_com, forcerec->posres_com);
766 copy_rvec(inputrec.posres_comB, forcerec->posres_comB);
767 forcerec->rlist = cutoff_inf(inputrec.rlist);
768 forcerec->ljpme_combination_rule = inputrec.ljpme_combination_rule;
770 /* This now calculates sum for q and c6*/
771 bool systemHasNetCharge = set_chargesum(fplog, forcerec, mtop);
773 /* Make data structure used by kernels */
774 forcerec->ic = std::make_unique<interaction_const_t>(
775 init_interaction_const(fplog, inputrec, mtop, systemHasNetCharge));
776 init_interaction_const_tables(fplog, forcerec->ic.get(), forcerec->rlist, inputrec.tabext);
778 const interaction_const_t* interactionConst = forcerec->ic.get();
780 /* TODO: Replace this Ewald table or move it into interaction_const_t */
781 if (inputrec.coulombtype == CoulombInteractionType::Ewald)
783 forcerec->ewald_table = std::make_unique<gmx_ewald_tab_t>(inputrec, fplog);
786 /* Electrostatics: Translate from interaction-setting-in-mdp-file to kernel interaction format */
787 switch (interactionConst->eeltype)
789 case CoulombInteractionType::Cut:
790 forcerec->nbkernel_elec_interaction = NbkernelElecType::Coulomb;
793 case CoulombInteractionType::RF:
794 case CoulombInteractionType::RFZero:
795 forcerec->nbkernel_elec_interaction = NbkernelElecType::ReactionField;
798 case CoulombInteractionType::Switch:
799 case CoulombInteractionType::Shift:
800 case CoulombInteractionType::User:
801 case CoulombInteractionType::PmeSwitch:
802 case CoulombInteractionType::PmeUser:
803 case CoulombInteractionType::PmeUserSwitch:
804 forcerec->nbkernel_elec_interaction = NbkernelElecType::CubicSplineTable;
807 case CoulombInteractionType::Pme:
808 case CoulombInteractionType::P3mAD:
809 case CoulombInteractionType::Ewald:
810 forcerec->nbkernel_elec_interaction = NbkernelElecType::Ewald;
815 "Unsupported electrostatic interaction: %s",
816 enumValueToString(interactionConst->eeltype));
818 forcerec->nbkernel_elec_modifier = interactionConst->coulomb_modifier;
820 /* Vdw: Translate from mdp settings to kernel format */
821 switch (interactionConst->vdwtype)
823 case VanDerWaalsType::Cut:
824 if (forcerec->haveBuckingham)
826 forcerec->nbkernel_vdw_interaction = NbkernelVdwType::Buckingham;
830 forcerec->nbkernel_vdw_interaction = NbkernelVdwType::LennardJones;
833 case VanDerWaalsType::Pme:
834 forcerec->nbkernel_vdw_interaction = NbkernelVdwType::LJEwald;
837 case VanDerWaalsType::Switch:
838 case VanDerWaalsType::Shift:
839 case VanDerWaalsType::User:
840 forcerec->nbkernel_vdw_interaction = NbkernelVdwType::CubicSplineTable;
844 gmx_fatal(FARGS, "Unsupported vdw interaction: %s", enumValueToString(interactionConst->vdwtype));
846 forcerec->nbkernel_vdw_modifier = interactionConst->vdw_modifier;
848 if (!gmx_within_tol(interactionConst->reppow, 12.0, 10 * GMX_DOUBLE_EPS))
850 gmx_fatal(FARGS, "Only LJ repulsion power 12 is supported");
852 /* Older tpr files can contain Coulomb user tables with the Verlet cutoff-scheme,
853 * while mdrun does not (and never did) support this.
855 if (EEL_USER(forcerec->ic->eeltype))
858 "Electrostatics type %s is currently not supported",
859 enumValueToString(inputrec.coulombtype));
862 /* 1-4 interaction electrostatics */
863 forcerec->fudgeQQ = mtop.ffparams.fudgeQQ;
865 // Multiple time stepping
866 forcerec->useMts = inputrec.useMts;
868 if (forcerec->useMts)
870 GMX_ASSERT(gmx::checkMtsRequirements(inputrec).empty(),
871 "All MTS requirements should be met here");
874 const bool haveDirectVirialContributionsFast =
875 forcerec->forceProviders->hasForceProvider() || gmx_mtop_ftype_count(mtop, F_POSRES) > 0
876 || gmx_mtop_ftype_count(mtop, F_FBPOSRES) > 0 || inputrec.nwall > 0 || inputrec.bPull
877 || inputrec.bRot || inputrec.bIMD;
878 const bool haveDirectVirialContributionsSlow =
879 EEL_FULL(interactionConst->eeltype) || EVDW_PME(interactionConst->vdwtype);
880 for (int i = 0; i < (forcerec->useMts ? 2 : 1); i++)
882 bool haveDirectVirialContributions =
883 (((!forcerec->useMts || i == 0) && haveDirectVirialContributionsFast)
884 || ((!forcerec->useMts || i == 1) && haveDirectVirialContributionsSlow));
885 forcerec->forceHelperBuffers.emplace_back(haveDirectVirialContributions);
888 if (forcerec->shift_vec.empty())
890 forcerec->shift_vec.resize(gmx::c_numShiftVectors);
893 GMX_ASSERT(forcerec->nbfp.empty(), "The nonbonded force parameters should not be set up yet.");
894 forcerec->ntype = mtop.ffparams.atnr;
895 forcerec->nbfp = makeNonBondedParameterLists(
896 mtop.ffparams.atnr, mtop.ffparams.iparams, forcerec->haveBuckingham);
897 if (EVDW_PME(interactionConst->vdwtype))
899 forcerec->ljpme_c6grid = makeLJPmeC6GridCorrectionParameters(
900 mtop.ffparams.atnr, mtop.ffparams.iparams, forcerec->ljpme_combination_rule);
903 /* Copy the energy group exclusions */
904 forcerec->egp_flags = inputrec.opts.egp_flags;
906 /* Van der Waals stuff */
907 if ((interactionConst->vdwtype != VanDerWaalsType::Cut)
908 && (interactionConst->vdwtype != VanDerWaalsType::User) && !forcerec->haveBuckingham)
910 if (interactionConst->rvdw_switch >= interactionConst->rvdw)
913 "rvdw_switch (%f) must be < rvdw (%f)",
914 interactionConst->rvdw_switch,
915 interactionConst->rvdw);
920 "Using %s Lennard-Jones, switch between %g and %g nm\n",
921 (interactionConst->eeltype == CoulombInteractionType::Switch) ? "switched" : "shifted",
922 interactionConst->rvdw_switch,
923 interactionConst->rvdw);
927 if (forcerec->haveBuckingham && EVDW_PME(interactionConst->vdwtype))
929 gmx_fatal(FARGS, "LJ PME not supported with Buckingham");
932 if (forcerec->haveBuckingham
933 && (interactionConst->vdwtype == VanDerWaalsType::Shift
934 || interactionConst->vdwtype == VanDerWaalsType::Switch))
936 gmx_fatal(FARGS, "Switch/shift interaction not supported with Buckingham");
939 if (forcerec->haveBuckingham)
941 gmx_fatal(FARGS, "The Verlet cutoff-scheme does not (yet) support Buckingham");
944 if (inputrec.implicit_solvent)
946 gmx_fatal(FARGS, "Implict solvation is no longer supported.");
950 /* This code automatically gives table length tabext without cut-off's,
951 * in that case grompp should already have checked that we do not need
952 * normal tables and we only generate tables for 1-4 interactions.
954 real rtab = inputrec.rlist + inputrec.tabext;
956 /* We want to use unmodified tables for 1-4 coulombic
957 * interactions, so we must in general have an extra set of
959 if (gmx_mtop_ftype_count(mtop, F_LJ14) > 0 || gmx_mtop_ftype_count(mtop, F_LJC14_Q) > 0
960 || gmx_mtop_ftype_count(mtop, F_LJC_PAIRS_NB) > 0)
962 forcerec->pairsTable = make_tables(fplog, interactionConst, tabpfn, rtab, GMX_MAKETABLES_14ONLY);
966 forcerec->nwall = inputrec.nwall;
967 if (inputrec.nwall && inputrec.wall_type == WallType::Table)
969 make_wall_tables(fplog, inputrec, tabfn, &mtop.groups, forcerec);
972 forcerec->fcdata = std::make_unique<t_fcdata>();
974 if (!tabbfnm.empty())
976 t_fcdata& fcdata = *forcerec->fcdata;
977 // Need to catch std::bad_alloc
978 // TODO Don't need to catch this here, when merging with master branch
981 // TODO move these tables into a separate struct and store reference in ListedForces
982 fcdata.bondtab = make_bonded_tables(fplog, F_TABBONDS, F_TABBONDSNC, mtop, tabbfnm, "b");
983 fcdata.angletab = make_bonded_tables(fplog, F_TABANGLES, -1, mtop, tabbfnm, "a");
984 fcdata.dihtab = make_bonded_tables(fplog, F_TABDIHS, -1, mtop, tabbfnm, "d");
986 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
993 "No fcdata or table file name passed, can not read table, can not do bonded "
998 /* Initialize the thread working data for bonded interactions */
999 if (forcerec->useMts)
1001 // Add one ListedForces object for each MTS level
1002 bool isFirstLevel = true;
1003 for (const auto& mtsLevel : inputrec.mtsLevels)
1005 ListedForces::InteractionSelection interactionSelection;
1006 const auto& forceGroups = mtsLevel.forceGroups;
1007 if (forceGroups[static_cast<int>(gmx::MtsForceGroups::Pair)])
1009 interactionSelection.set(static_cast<int>(ListedForces::InteractionGroup::Pairs));
1011 if (forceGroups[static_cast<int>(gmx::MtsForceGroups::Dihedral)])
1013 interactionSelection.set(static_cast<int>(ListedForces::InteractionGroup::Dihedrals));
1015 if (forceGroups[static_cast<int>(gmx::MtsForceGroups::Angle)])
1017 interactionSelection.set(static_cast<int>(ListedForces::InteractionGroup::Angles));
1021 interactionSelection.set(static_cast<int>(ListedForces::InteractionGroup::Rest));
1022 isFirstLevel = false;
1024 forcerec->listedForces.emplace_back(
1026 mtop.groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
1027 gmx_omp_nthreads_get(ModuleMultiThread::Bonded),
1028 interactionSelection,
1034 // Add one ListedForces object with all listed interactions
1035 forcerec->listedForces.emplace_back(
1037 mtop.groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
1038 gmx_omp_nthreads_get(ModuleMultiThread::Bonded),
1039 ListedForces::interactionSelectionAll(),
1043 // QM/MM initialization if requested
1046 gmx_incons("QM/MM was requested, but is no longer available in GROMACS");
1049 /* Set all the static charge group info */
1050 forcerec->cginfo_mb = init_cginfo_mb(mtop, forcerec);
1051 if (!DOMAINDECOMP(commrec))
1053 forcerec->cginfo = cginfo_expand(mtop.molblock.size(), forcerec->cginfo_mb);
1056 if (!DOMAINDECOMP(commrec))
1058 forcerec_set_ranges(forcerec, mtop.natoms, mtop.natoms, mtop.natoms);
1061 forcerec->print_force = print_force;
1063 forcerec->nthread_ewc = gmx_omp_nthreads_get(ModuleMultiThread::Bonded);
1064 forcerec->ewc_t.resize(forcerec->nthread_ewc);
1066 if (inputrec.eDispCorr != DispersionCorrectionType::No)
1068 forcerec->dispersionCorrection = std::make_unique<DispersionCorrection>(
1069 mtop, inputrec, forcerec->haveBuckingham, forcerec->ntype, forcerec->nbfp, *forcerec->ic, tabfn);
1070 forcerec->dispersionCorrection->print(mdlog);
1073 if (fplog != nullptr)
1075 /* Here we switch from using mdlog, which prints the newline before
1076 * the paragraph, to our old fprintf logging, which prints the newline
1077 * after the paragraph, so we should add a newline here.
1079 fprintf(fplog, "\n");
1083 t_forcerec::t_forcerec() = default;
1085 t_forcerec::~t_forcerec() = default;