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45 #include "types/commrec.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/math/utilities.h"
49 #include "gromacs/utility/smalloc.h"
51 #include "gromacs/utility/fatalerror.h"
52 #include "gromacs/math/units.h"
55 #include "nonbonded.h"
58 #include "gromacs/pbcutil/pbc.h"
62 #include "md_support.h"
63 #include "md_logging.h"
67 #include "mtop_util.h"
68 #include "nbnxn_simd.h"
69 #include "nbnxn_search.h"
70 #include "nbnxn_atomdata.h"
71 #include "nbnxn_consts.h"
72 #include "gmx_omp_nthreads.h"
73 #include "gmx_detect_hardware.h"
76 #include "types/nbnxn_cuda_types_ext.h"
77 #include "gpu_utils.h"
78 #include "nbnxn_cuda_data_mgmt.h"
79 #include "pmalloc_cuda.h"
81 t_forcerec *mk_forcerec(void)
91 static void pr_nbfp(FILE *fp, real *nbfp, gmx_bool bBHAM, int atnr)
95 for (i = 0; (i < atnr); i++)
97 for (j = 0; (j < atnr); j++)
99 fprintf(fp, "%2d - %2d", i, j);
102 fprintf(fp, " a=%10g, b=%10g, c=%10g\n", BHAMA(nbfp, atnr, i, j),
103 BHAMB(nbfp, atnr, i, j), BHAMC(nbfp, atnr, i, j)/6.0);
107 fprintf(fp, " c6=%10g, c12=%10g\n", C6(nbfp, atnr, i, j)/6.0,
108 C12(nbfp, atnr, i, j)/12.0);
115 static real *mk_nbfp(const gmx_ffparams_t *idef, gmx_bool bBHAM)
123 snew(nbfp, 3*atnr*atnr);
124 for (i = k = 0; (i < atnr); i++)
126 for (j = 0; (j < atnr); j++, k++)
128 BHAMA(nbfp, atnr, i, j) = idef->iparams[k].bham.a;
129 BHAMB(nbfp, atnr, i, j) = idef->iparams[k].bham.b;
130 /* nbfp now includes the 6.0 derivative prefactor */
131 BHAMC(nbfp, atnr, i, j) = idef->iparams[k].bham.c*6.0;
137 snew(nbfp, 2*atnr*atnr);
138 for (i = k = 0; (i < atnr); i++)
140 for (j = 0; (j < atnr); j++, k++)
142 /* nbfp now includes the 6.0/12.0 derivative prefactors */
143 C6(nbfp, atnr, i, j) = idef->iparams[k].lj.c6*6.0;
144 C12(nbfp, atnr, i, j) = idef->iparams[k].lj.c12*12.0;
152 static real *make_ljpme_c6grid(const gmx_ffparams_t *idef, t_forcerec *fr)
155 real c6, c6i, c6j, c12i, c12j, epsi, epsj, sigmai, sigmaj;
158 /* For LJ-PME simulations, we correct the energies with the reciprocal space
159 * inside of the cut-off. To do this the non-bonded kernels needs to have
160 * access to the C6-values used on the reciprocal grid in pme.c
164 snew(grid, 2*atnr*atnr);
165 for (i = k = 0; (i < atnr); i++)
167 for (j = 0; (j < atnr); j++, k++)
169 c6i = idef->iparams[i*(atnr+1)].lj.c6;
170 c12i = idef->iparams[i*(atnr+1)].lj.c12;
171 c6j = idef->iparams[j*(atnr+1)].lj.c6;
172 c12j = idef->iparams[j*(atnr+1)].lj.c12;
173 c6 = sqrt(c6i * c6j);
174 if (fr->ljpme_combination_rule == eljpmeLB
175 && !gmx_numzero(c6) && !gmx_numzero(c12i) && !gmx_numzero(c12j))
177 sigmai = pow(c12i / c6i, 1.0/6.0);
178 sigmaj = pow(c12j / c6j, 1.0/6.0);
179 epsi = c6i * c6i / c12i;
180 epsj = c6j * c6j / c12j;
181 c6 = sqrt(epsi * epsj) * pow(0.5*(sigmai+sigmaj), 6);
183 /* Store the elements at the same relative positions as C6 in nbfp in order
184 * to simplify access in the kernels
186 grid[2*(atnr*i+j)] = c6*6.0;
192 static real *mk_nbfp_combination_rule(const gmx_ffparams_t *idef, int comb_rule)
196 real c6i, c6j, c12i, c12j, epsi, epsj, sigmai, sigmaj;
200 snew(nbfp, 2*atnr*atnr);
201 for (i = 0; i < atnr; ++i)
203 for (j = 0; j < atnr; ++j)
205 c6i = idef->iparams[i*(atnr+1)].lj.c6;
206 c12i = idef->iparams[i*(atnr+1)].lj.c12;
207 c6j = idef->iparams[j*(atnr+1)].lj.c6;
208 c12j = idef->iparams[j*(atnr+1)].lj.c12;
209 c6 = sqrt(c6i * c6j);
210 c12 = sqrt(c12i * c12j);
211 if (comb_rule == eCOMB_ARITHMETIC
212 && !gmx_numzero(c6) && !gmx_numzero(c12))
214 sigmai = pow(c12i / c6i, 1.0/6.0);
215 sigmaj = pow(c12j / c6j, 1.0/6.0);
216 epsi = c6i * c6i / c12i;
217 epsj = c6j * c6j / c12j;
218 c6 = epsi * epsj * pow(0.5*(sigmai+sigmaj), 6);
219 c12 = epsi * epsj * pow(0.5*(sigmai+sigmaj), 12);
221 C6(nbfp, atnr, i, j) = c6*6.0;
222 C12(nbfp, atnr, i, j) = c12*12.0;
228 /* This routine sets fr->solvent_opt to the most common solvent in the
229 * system, e.g. esolSPC or esolTIP4P. It will also mark each charge group in
230 * the fr->solvent_type array with the correct type (or esolNO).
232 * Charge groups that fulfill the conditions but are not identical to the
233 * most common one will be marked as esolNO in the solvent_type array.
235 * TIP3p is identical to SPC for these purposes, so we call it
236 * SPC in the arrays (Apologies to Bill Jorgensen ;-)
238 * NOTE: QM particle should not
239 * become an optimized solvent. Not even if there is only one charge
249 } solvent_parameters_t;
252 check_solvent_cg(const gmx_moltype_t *molt,
255 const unsigned char *qm_grpnr,
256 const t_grps *qm_grps,
258 int *n_solvent_parameters,
259 solvent_parameters_t **solvent_parameters_p,
263 const t_blocka *excl;
270 real tmp_charge[4] = { 0.0 }; /* init to zero to make gcc4.8 happy */
271 int tmp_vdwtype[4] = { 0 }; /* init to zero to make gcc4.8 happy */
274 solvent_parameters_t *solvent_parameters;
276 /* We use a list with parameters for each solvent type.
277 * Every time we discover a new molecule that fulfills the basic
278 * conditions for a solvent we compare with the previous entries
279 * in these lists. If the parameters are the same we just increment
280 * the counter for that type, and otherwise we create a new type
281 * based on the current molecule.
283 * Once we've finished going through all molecules we check which
284 * solvent is most common, and mark all those molecules while we
285 * clear the flag on all others.
288 solvent_parameters = *solvent_parameters_p;
290 /* Mark the cg first as non optimized */
293 /* Check if this cg has no exclusions with atoms in other charge groups
294 * and all atoms inside the charge group excluded.
295 * We only have 3 or 4 atom solvent loops.
297 if (GET_CGINFO_EXCL_INTER(cginfo) ||
298 !GET_CGINFO_EXCL_INTRA(cginfo))
303 /* Get the indices of the first atom in this charge group */
304 j0 = molt->cgs.index[cg0];
305 j1 = molt->cgs.index[cg0+1];
307 /* Number of atoms in our molecule */
313 "Moltype '%s': there are %d atoms in this charge group\n",
317 /* Check if it could be an SPC (3 atoms) or TIP4p (4) water,
320 if (nj < 3 || nj > 4)
325 /* Check if we are doing QM on this group */
327 if (qm_grpnr != NULL)
329 for (j = j0; j < j1 && !qm; j++)
331 qm = (qm_grpnr[j] < qm_grps->nr - 1);
334 /* Cannot use solvent optimization with QM */
340 atom = molt->atoms.atom;
342 /* Still looks like a solvent, time to check parameters */
344 /* If it is perturbed (free energy) we can't use the solvent loops,
345 * so then we just skip to the next molecule.
349 for (j = j0; j < j1 && !perturbed; j++)
351 perturbed = PERTURBED(atom[j]);
359 /* Now it's only a question if the VdW and charge parameters
360 * are OK. Before doing the check we compare and see if they are
361 * identical to a possible previous solvent type.
362 * First we assign the current types and charges.
364 for (j = 0; j < nj; j++)
366 tmp_vdwtype[j] = atom[j0+j].type;
367 tmp_charge[j] = atom[j0+j].q;
370 /* Does it match any previous solvent type? */
371 for (k = 0; k < *n_solvent_parameters; k++)
376 /* We can only match SPC with 3 atoms and TIP4p with 4 atoms */
377 if ( (solvent_parameters[k].model == esolSPC && nj != 3) ||
378 (solvent_parameters[k].model == esolTIP4P && nj != 4) )
383 /* Check that types & charges match for all atoms in molecule */
384 for (j = 0; j < nj && match == TRUE; j++)
386 if (tmp_vdwtype[j] != solvent_parameters[k].vdwtype[j])
390 if (tmp_charge[j] != solvent_parameters[k].charge[j])
397 /* Congratulations! We have a matched solvent.
398 * Flag it with this type for later processing.
401 solvent_parameters[k].count += nmol;
403 /* We are done with this charge group */
408 /* If we get here, we have a tentative new solvent type.
409 * Before we add it we must check that it fulfills the requirements
410 * of the solvent optimized loops. First determine which atoms have
413 for (j = 0; j < nj; j++)
416 tjA = tmp_vdwtype[j];
418 /* Go through all other tpes and see if any have non-zero
419 * VdW parameters when combined with this one.
421 for (k = 0; k < fr->ntype && (has_vdw[j] == FALSE); k++)
423 /* We already checked that the atoms weren't perturbed,
424 * so we only need to check state A now.
428 has_vdw[j] = (has_vdw[j] ||
429 (BHAMA(fr->nbfp, fr->ntype, tjA, k) != 0.0) ||
430 (BHAMB(fr->nbfp, fr->ntype, tjA, k) != 0.0) ||
431 (BHAMC(fr->nbfp, fr->ntype, tjA, k) != 0.0));
436 has_vdw[j] = (has_vdw[j] ||
437 (C6(fr->nbfp, fr->ntype, tjA, k) != 0.0) ||
438 (C12(fr->nbfp, fr->ntype, tjA, k) != 0.0));
443 /* Now we know all we need to make the final check and assignment. */
447 * For this we require thatn all atoms have charge,
448 * the charges on atom 2 & 3 should be the same, and only
449 * atom 1 might have VdW.
451 if (has_vdw[1] == FALSE &&
452 has_vdw[2] == FALSE &&
453 tmp_charge[0] != 0 &&
454 tmp_charge[1] != 0 &&
455 tmp_charge[2] == tmp_charge[1])
457 srenew(solvent_parameters, *n_solvent_parameters+1);
458 solvent_parameters[*n_solvent_parameters].model = esolSPC;
459 solvent_parameters[*n_solvent_parameters].count = nmol;
460 for (k = 0; k < 3; k++)
462 solvent_parameters[*n_solvent_parameters].vdwtype[k] = tmp_vdwtype[k];
463 solvent_parameters[*n_solvent_parameters].charge[k] = tmp_charge[k];
466 *cg_sp = *n_solvent_parameters;
467 (*n_solvent_parameters)++;
472 /* Or could it be a TIP4P?
473 * For this we require thatn atoms 2,3,4 have charge, but not atom 1.
474 * Only atom 1 mght have VdW.
476 if (has_vdw[1] == FALSE &&
477 has_vdw[2] == FALSE &&
478 has_vdw[3] == FALSE &&
479 tmp_charge[0] == 0 &&
480 tmp_charge[1] != 0 &&
481 tmp_charge[2] == tmp_charge[1] &&
484 srenew(solvent_parameters, *n_solvent_parameters+1);
485 solvent_parameters[*n_solvent_parameters].model = esolTIP4P;
486 solvent_parameters[*n_solvent_parameters].count = nmol;
487 for (k = 0; k < 4; k++)
489 solvent_parameters[*n_solvent_parameters].vdwtype[k] = tmp_vdwtype[k];
490 solvent_parameters[*n_solvent_parameters].charge[k] = tmp_charge[k];
493 *cg_sp = *n_solvent_parameters;
494 (*n_solvent_parameters)++;
498 *solvent_parameters_p = solvent_parameters;
502 check_solvent(FILE * fp,
503 const gmx_mtop_t * mtop,
505 cginfo_mb_t *cginfo_mb)
508 const t_block * mols;
509 const gmx_moltype_t *molt;
510 int mb, mol, cg_mol, at_offset, cg_offset, am, cgm, i, nmol_ch, nmol;
511 int n_solvent_parameters;
512 solvent_parameters_t *solvent_parameters;
518 fprintf(debug, "Going to determine what solvent types we have.\n");
523 n_solvent_parameters = 0;
524 solvent_parameters = NULL;
525 /* Allocate temporary array for solvent type */
526 snew(cg_sp, mtop->nmolblock);
530 for (mb = 0; mb < mtop->nmolblock; mb++)
532 molt = &mtop->moltype[mtop->molblock[mb].type];
534 /* Here we have to loop over all individual molecules
535 * because we need to check for QMMM particles.
537 snew(cg_sp[mb], cginfo_mb[mb].cg_mod);
538 nmol_ch = cginfo_mb[mb].cg_mod/cgs->nr;
539 nmol = mtop->molblock[mb].nmol/nmol_ch;
540 for (mol = 0; mol < nmol_ch; mol++)
543 am = mol*cgs->index[cgs->nr];
544 for (cg_mol = 0; cg_mol < cgs->nr; cg_mol++)
546 check_solvent_cg(molt, cg_mol, nmol,
547 mtop->groups.grpnr[egcQMMM] ?
548 mtop->groups.grpnr[egcQMMM]+at_offset+am : 0,
549 &mtop->groups.grps[egcQMMM],
551 &n_solvent_parameters, &solvent_parameters,
552 cginfo_mb[mb].cginfo[cgm+cg_mol],
553 &cg_sp[mb][cgm+cg_mol]);
556 cg_offset += cgs->nr;
557 at_offset += cgs->index[cgs->nr];
560 /* Puh! We finished going through all charge groups.
561 * Now find the most common solvent model.
564 /* Most common solvent this far */
566 for (i = 0; i < n_solvent_parameters; i++)
569 solvent_parameters[i].count > solvent_parameters[bestsp].count)
577 bestsol = solvent_parameters[bestsp].model;
584 #ifdef DISABLE_WATER_NLIST
589 for (mb = 0; mb < mtop->nmolblock; mb++)
591 cgs = &mtop->moltype[mtop->molblock[mb].type].cgs;
592 nmol = (mtop->molblock[mb].nmol*cgs->nr)/cginfo_mb[mb].cg_mod;
593 for (i = 0; i < cginfo_mb[mb].cg_mod; i++)
595 if (cg_sp[mb][i] == bestsp)
597 SET_CGINFO_SOLOPT(cginfo_mb[mb].cginfo[i], bestsol);
602 SET_CGINFO_SOLOPT(cginfo_mb[mb].cginfo[i], esolNO);
609 if (bestsol != esolNO && fp != NULL)
611 fprintf(fp, "\nEnabling %s-like water optimization for %d molecules.\n\n",
613 solvent_parameters[bestsp].count);
616 sfree(solvent_parameters);
617 fr->solvent_opt = bestsol;
621 acNONE = 0, acCONSTRAINT, acSETTLE
624 static cginfo_mb_t *init_cginfo_mb(FILE *fplog, const gmx_mtop_t *mtop,
625 t_forcerec *fr, gmx_bool bNoSolvOpt,
626 gmx_bool *bFEP_NonBonded,
627 gmx_bool *bExcl_IntraCGAll_InterCGNone)
630 const t_blocka *excl;
631 const gmx_moltype_t *molt;
632 const gmx_molblock_t *molb;
633 cginfo_mb_t *cginfo_mb;
636 int cg_offset, a_offset, cgm, am;
637 int mb, m, ncg_tot, cg, a0, a1, gid, ai, j, aj, excl_nalloc;
641 gmx_bool bId, *bExcl, bExclIntraAll, bExclInter, bHaveVDW, bHaveQ, bHavePerturbedAtoms;
643 ncg_tot = ncg_mtop(mtop);
644 snew(cginfo_mb, mtop->nmolblock);
646 snew(type_VDW, fr->ntype);
647 for (ai = 0; ai < fr->ntype; ai++)
649 type_VDW[ai] = FALSE;
650 for (j = 0; j < fr->ntype; j++)
652 type_VDW[ai] = type_VDW[ai] ||
654 C6(fr->nbfp, fr->ntype, ai, j) != 0 ||
655 C12(fr->nbfp, fr->ntype, ai, j) != 0;
659 *bFEP_NonBonded = FALSE;
660 *bExcl_IntraCGAll_InterCGNone = TRUE;
663 snew(bExcl, excl_nalloc);
666 for (mb = 0; mb < mtop->nmolblock; mb++)
668 molb = &mtop->molblock[mb];
669 molt = &mtop->moltype[molb->type];
673 /* Check if the cginfo is identical for all molecules in this block.
674 * If so, we only need an array of the size of one molecule.
675 * Otherwise we make an array of #mol times #cgs per molecule.
679 for (m = 0; m < molb->nmol; m++)
681 am = m*cgs->index[cgs->nr];
682 for (cg = 0; cg < cgs->nr; cg++)
685 a1 = cgs->index[cg+1];
686 if (ggrpnr(&mtop->groups, egcENER, a_offset+am+a0) !=
687 ggrpnr(&mtop->groups, egcENER, a_offset +a0))
691 if (mtop->groups.grpnr[egcQMMM] != NULL)
693 for (ai = a0; ai < a1; ai++)
695 if (mtop->groups.grpnr[egcQMMM][a_offset+am+ai] !=
696 mtop->groups.grpnr[egcQMMM][a_offset +ai])
705 cginfo_mb[mb].cg_start = cg_offset;
706 cginfo_mb[mb].cg_end = cg_offset + molb->nmol*cgs->nr;
707 cginfo_mb[mb].cg_mod = (bId ? 1 : molb->nmol)*cgs->nr;
708 snew(cginfo_mb[mb].cginfo, cginfo_mb[mb].cg_mod);
709 cginfo = cginfo_mb[mb].cginfo;
711 /* Set constraints flags for constrained atoms */
712 snew(a_con, molt->atoms.nr);
713 for (ftype = 0; ftype < F_NRE; ftype++)
715 if (interaction_function[ftype].flags & IF_CONSTRAINT)
720 for (ia = 0; ia < molt->ilist[ftype].nr; ia += 1+nral)
724 for (a = 0; a < nral; a++)
726 a_con[molt->ilist[ftype].iatoms[ia+1+a]] =
727 (ftype == F_SETTLE ? acSETTLE : acCONSTRAINT);
733 for (m = 0; m < (bId ? 1 : molb->nmol); m++)
736 am = m*cgs->index[cgs->nr];
737 for (cg = 0; cg < cgs->nr; cg++)
740 a1 = cgs->index[cg+1];
742 /* Store the energy group in cginfo */
743 gid = ggrpnr(&mtop->groups, egcENER, a_offset+am+a0);
744 SET_CGINFO_GID(cginfo[cgm+cg], gid);
746 /* Check the intra/inter charge group exclusions */
747 if (a1-a0 > excl_nalloc)
749 excl_nalloc = a1 - a0;
750 srenew(bExcl, excl_nalloc);
752 /* bExclIntraAll: all intra cg interactions excluded
753 * bExclInter: any inter cg interactions excluded
755 bExclIntraAll = TRUE;
759 bHavePerturbedAtoms = FALSE;
760 for (ai = a0; ai < a1; ai++)
762 /* Check VDW and electrostatic interactions */
763 bHaveVDW = bHaveVDW || (type_VDW[molt->atoms.atom[ai].type] ||
764 type_VDW[molt->atoms.atom[ai].typeB]);
765 bHaveQ = bHaveQ || (molt->atoms.atom[ai].q != 0 ||
766 molt->atoms.atom[ai].qB != 0);
768 bHavePerturbedAtoms = bHavePerturbedAtoms || (PERTURBED(molt->atoms.atom[ai]) != 0);
770 /* Clear the exclusion list for atom ai */
771 for (aj = a0; aj < a1; aj++)
773 bExcl[aj-a0] = FALSE;
775 /* Loop over all the exclusions of atom ai */
776 for (j = excl->index[ai]; j < excl->index[ai+1]; j++)
779 if (aj < a0 || aj >= a1)
788 /* Check if ai excludes a0 to a1 */
789 for (aj = a0; aj < a1; aj++)
793 bExclIntraAll = FALSE;
800 SET_CGINFO_CONSTR(cginfo[cgm+cg]);
803 SET_CGINFO_SETTLE(cginfo[cgm+cg]);
811 SET_CGINFO_EXCL_INTRA(cginfo[cgm+cg]);
815 SET_CGINFO_EXCL_INTER(cginfo[cgm+cg]);
817 if (a1 - a0 > MAX_CHARGEGROUP_SIZE)
819 /* The size in cginfo is currently only read with DD */
820 gmx_fatal(FARGS, "A charge group has size %d which is larger than the limit of %d atoms", a1-a0, MAX_CHARGEGROUP_SIZE);
824 SET_CGINFO_HAS_VDW(cginfo[cgm+cg]);
828 SET_CGINFO_HAS_Q(cginfo[cgm+cg]);
830 if (bHavePerturbedAtoms && fr->efep != efepNO)
832 SET_CGINFO_FEP(cginfo[cgm+cg]);
833 *bFEP_NonBonded = TRUE;
835 /* Store the charge group size */
836 SET_CGINFO_NATOMS(cginfo[cgm+cg], a1-a0);
838 if (!bExclIntraAll || bExclInter)
840 *bExcl_IntraCGAll_InterCGNone = FALSE;
847 cg_offset += molb->nmol*cgs->nr;
848 a_offset += molb->nmol*cgs->index[cgs->nr];
852 /* the solvent optimizer is called after the QM is initialized,
853 * because we don't want to have the QM subsystemto become an
857 check_solvent(fplog, mtop, fr, cginfo_mb);
859 if (getenv("GMX_NO_SOLV_OPT"))
863 fprintf(fplog, "Found environment variable GMX_NO_SOLV_OPT.\n"
864 "Disabling all solvent optimization\n");
866 fr->solvent_opt = esolNO;
870 fr->solvent_opt = esolNO;
872 if (!fr->solvent_opt)
874 for (mb = 0; mb < mtop->nmolblock; mb++)
876 for (cg = 0; cg < cginfo_mb[mb].cg_mod; cg++)
878 SET_CGINFO_SOLOPT(cginfo_mb[mb].cginfo[cg], esolNO);
886 static int *cginfo_expand(int nmb, cginfo_mb_t *cgi_mb)
891 ncg = cgi_mb[nmb-1].cg_end;
894 for (cg = 0; cg < ncg; cg++)
896 while (cg >= cgi_mb[mb].cg_end)
901 cgi_mb[mb].cginfo[(cg - cgi_mb[mb].cg_start) % cgi_mb[mb].cg_mod];
907 static void set_chargesum(FILE *log, t_forcerec *fr, const gmx_mtop_t *mtop)
909 /*This now calculates sum for q and c6*/
910 double qsum, q2sum, q, c6sum, c6;
912 const t_atoms *atoms;
917 for (mb = 0; mb < mtop->nmolblock; mb++)
919 nmol = mtop->molblock[mb].nmol;
920 atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
921 for (i = 0; i < atoms->nr; i++)
923 q = atoms->atom[i].q;
926 c6 = mtop->ffparams.iparams[atoms->atom[i].type*(mtop->ffparams.atnr+1)].lj.c6;
931 fr->q2sum[0] = q2sum;
932 fr->c6sum[0] = c6sum;
934 if (fr->efep != efepNO)
939 for (mb = 0; mb < mtop->nmolblock; mb++)
941 nmol = mtop->molblock[mb].nmol;
942 atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
943 for (i = 0; i < atoms->nr; i++)
945 q = atoms->atom[i].qB;
948 c6 = mtop->ffparams.iparams[atoms->atom[i].typeB*(mtop->ffparams.atnr+1)].lj.c6;
952 fr->q2sum[1] = q2sum;
953 fr->c6sum[1] = c6sum;
958 fr->qsum[1] = fr->qsum[0];
959 fr->q2sum[1] = fr->q2sum[0];
960 fr->c6sum[1] = fr->c6sum[0];
964 if (fr->efep == efepNO)
966 fprintf(log, "System total charge: %.3f\n", fr->qsum[0]);
970 fprintf(log, "System total charge, top. A: %.3f top. B: %.3f\n",
971 fr->qsum[0], fr->qsum[1]);
976 void update_forcerec(t_forcerec *fr, matrix box)
978 if (fr->eeltype == eelGRF)
980 calc_rffac(NULL, fr->eeltype, fr->epsilon_r, fr->epsilon_rf,
981 fr->rcoulomb, fr->temp, fr->zsquare, box,
982 &fr->kappa, &fr->k_rf, &fr->c_rf);
986 void set_avcsixtwelve(FILE *fplog, t_forcerec *fr, const gmx_mtop_t *mtop)
988 const t_atoms *atoms, *atoms_tpi;
989 const t_blocka *excl;
990 int mb, nmol, nmolc, i, j, tpi, tpj, j1, j2, k, n, nexcl, q;
991 gmx_int64_t npair, npair_ij, tmpi, tmpj;
992 double csix, ctwelve;
996 real *nbfp_comb = NULL;
1002 /* For LJ-PME, we want to correct for the difference between the
1003 * actual C6 values and the C6 values used by the LJ-PME based on
1004 * combination rules. */
1006 if (EVDW_PME(fr->vdwtype))
1008 nbfp_comb = mk_nbfp_combination_rule(&mtop->ffparams,
1009 (fr->ljpme_combination_rule == eljpmeLB) ? eCOMB_ARITHMETIC : eCOMB_GEOMETRIC);
1010 for (tpi = 0; tpi < ntp; ++tpi)
1012 for (tpj = 0; tpj < ntp; ++tpj)
1014 C6(nbfp_comb, ntp, tpi, tpj) =
1015 C6(nbfp, ntp, tpi, tpj) - C6(nbfp_comb, ntp, tpi, tpj);
1016 C12(nbfp_comb, ntp, tpi, tpj) = C12(nbfp, ntp, tpi, tpj);
1021 for (q = 0; q < (fr->efep == efepNO ? 1 : 2); q++)
1029 /* Count the types so we avoid natoms^2 operations */
1030 snew(typecount, ntp);
1031 gmx_mtop_count_atomtypes(mtop, q, typecount);
1033 for (tpi = 0; tpi < ntp; tpi++)
1035 for (tpj = tpi; tpj < ntp; tpj++)
1037 tmpi = typecount[tpi];
1038 tmpj = typecount[tpj];
1041 npair_ij = tmpi*tmpj;
1045 npair_ij = tmpi*(tmpi - 1)/2;
1049 /* nbfp now includes the 6.0 derivative prefactor */
1050 csix += npair_ij*BHAMC(nbfp, ntp, tpi, tpj)/6.0;
1054 /* nbfp now includes the 6.0/12.0 derivative prefactors */
1055 csix += npair_ij* C6(nbfp, ntp, tpi, tpj)/6.0;
1056 ctwelve += npair_ij* C12(nbfp, ntp, tpi, tpj)/12.0;
1062 /* Subtract the excluded pairs.
1063 * The main reason for substracting exclusions is that in some cases
1064 * some combinations might never occur and the parameters could have
1065 * any value. These unused values should not influence the dispersion
1068 for (mb = 0; mb < mtop->nmolblock; mb++)
1070 nmol = mtop->molblock[mb].nmol;
1071 atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
1072 excl = &mtop->moltype[mtop->molblock[mb].type].excls;
1073 for (i = 0; (i < atoms->nr); i++)
1077 tpi = atoms->atom[i].type;
1081 tpi = atoms->atom[i].typeB;
1083 j1 = excl->index[i];
1084 j2 = excl->index[i+1];
1085 for (j = j1; j < j2; j++)
1092 tpj = atoms->atom[k].type;
1096 tpj = atoms->atom[k].typeB;
1100 /* nbfp now includes the 6.0 derivative prefactor */
1101 csix -= nmol*BHAMC(nbfp, ntp, tpi, tpj)/6.0;
1105 /* nbfp now includes the 6.0/12.0 derivative prefactors */
1106 csix -= nmol*C6 (nbfp, ntp, tpi, tpj)/6.0;
1107 ctwelve -= nmol*C12(nbfp, ntp, tpi, tpj)/12.0;
1117 /* Only correct for the interaction of the test particle
1118 * with the rest of the system.
1121 &mtop->moltype[mtop->molblock[mtop->nmolblock-1].type].atoms;
1124 for (mb = 0; mb < mtop->nmolblock; mb++)
1126 nmol = mtop->molblock[mb].nmol;
1127 atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
1128 for (j = 0; j < atoms->nr; j++)
1131 /* Remove the interaction of the test charge group
1134 if (mb == mtop->nmolblock-1)
1138 if (mb == 0 && nmol == 1)
1140 gmx_fatal(FARGS, "Old format tpr with TPI, please generate a new tpr file");
1145 tpj = atoms->atom[j].type;
1149 tpj = atoms->atom[j].typeB;
1151 for (i = 0; i < fr->n_tpi; i++)
1155 tpi = atoms_tpi->atom[i].type;
1159 tpi = atoms_tpi->atom[i].typeB;
1163 /* nbfp now includes the 6.0 derivative prefactor */
1164 csix += nmolc*BHAMC(nbfp, ntp, tpi, tpj)/6.0;
1168 /* nbfp now includes the 6.0/12.0 derivative prefactors */
1169 csix += nmolc*C6 (nbfp, ntp, tpi, tpj)/6.0;
1170 ctwelve += nmolc*C12(nbfp, ntp, tpi, tpj)/12.0;
1177 if (npair - nexcl <= 0 && fplog)
1179 fprintf(fplog, "\nWARNING: There are no atom pairs for dispersion correction\n\n");
1185 csix /= npair - nexcl;
1186 ctwelve /= npair - nexcl;
1190 fprintf(debug, "Counted %d exclusions\n", nexcl);
1191 fprintf(debug, "Average C6 parameter is: %10g\n", (double)csix);
1192 fprintf(debug, "Average C12 parameter is: %10g\n", (double)ctwelve);
1194 fr->avcsix[q] = csix;
1195 fr->avctwelve[q] = ctwelve;
1198 if (EVDW_PME(fr->vdwtype))
1205 if (fr->eDispCorr == edispcAllEner ||
1206 fr->eDispCorr == edispcAllEnerPres)
1208 fprintf(fplog, "Long Range LJ corr.: <C6> %10.4e, <C12> %10.4e\n",
1209 fr->avcsix[0], fr->avctwelve[0]);
1213 fprintf(fplog, "Long Range LJ corr.: <C6> %10.4e\n", fr->avcsix[0]);
1219 static void set_bham_b_max(FILE *fplog, t_forcerec *fr,
1220 const gmx_mtop_t *mtop)
1222 const t_atoms *at1, *at2;
1223 int mt1, mt2, i, j, tpi, tpj, ntypes;
1229 fprintf(fplog, "Determining largest Buckingham b parameter for table\n");
1236 for (mt1 = 0; mt1 < mtop->nmoltype; mt1++)
1238 at1 = &mtop->moltype[mt1].atoms;
1239 for (i = 0; (i < at1->nr); i++)
1241 tpi = at1->atom[i].type;
1244 gmx_fatal(FARGS, "Atomtype[%d] = %d, maximum = %d", i, tpi, ntypes);
1247 for (mt2 = mt1; mt2 < mtop->nmoltype; mt2++)
1249 at2 = &mtop->moltype[mt2].atoms;
1250 for (j = 0; (j < at2->nr); j++)
1252 tpj = at2->atom[j].type;
1255 gmx_fatal(FARGS, "Atomtype[%d] = %d, maximum = %d", j, tpj, ntypes);
1257 b = BHAMB(nbfp, ntypes, tpi, tpj);
1258 if (b > fr->bham_b_max)
1262 if ((b < bmin) || (bmin == -1))
1272 fprintf(fplog, "Buckingham b parameters, min: %g, max: %g\n",
1273 bmin, fr->bham_b_max);
1277 static void make_nbf_tables(FILE *fp, const output_env_t oenv,
1278 t_forcerec *fr, real rtab,
1279 const t_commrec *cr,
1280 const char *tabfn, char *eg1, char *eg2,
1290 fprintf(debug, "No table file name passed, can not read table, can not do non-bonded interactions\n");
1295 sprintf(buf, "%s", tabfn);
1298 /* Append the two energy group names */
1299 sprintf(buf + strlen(tabfn) - strlen(ftp2ext(efXVG)) - 1, "_%s_%s.%s",
1300 eg1, eg2, ftp2ext(efXVG));
1302 nbl->table_elec_vdw = make_tables(fp, oenv, fr, MASTER(cr), buf, rtab, 0);
1303 /* Copy the contents of the table to separate coulomb and LJ tables too,
1304 * to improve cache performance.
1306 /* For performance reasons we want
1307 * the table data to be aligned to 16-byte. The pointers could be freed
1308 * but currently aren't.
1310 nbl->table_elec.interaction = GMX_TABLE_INTERACTION_ELEC;
1311 nbl->table_elec.format = nbl->table_elec_vdw.format;
1312 nbl->table_elec.r = nbl->table_elec_vdw.r;
1313 nbl->table_elec.n = nbl->table_elec_vdw.n;
1314 nbl->table_elec.scale = nbl->table_elec_vdw.scale;
1315 nbl->table_elec.scale_exp = nbl->table_elec_vdw.scale_exp;
1316 nbl->table_elec.formatsize = nbl->table_elec_vdw.formatsize;
1317 nbl->table_elec.ninteractions = 1;
1318 nbl->table_elec.stride = nbl->table_elec.formatsize * nbl->table_elec.ninteractions;
1319 snew_aligned(nbl->table_elec.data, nbl->table_elec.stride*(nbl->table_elec.n+1), 32);
1321 nbl->table_vdw.interaction = GMX_TABLE_INTERACTION_VDWREP_VDWDISP;
1322 nbl->table_vdw.format = nbl->table_elec_vdw.format;
1323 nbl->table_vdw.r = nbl->table_elec_vdw.r;
1324 nbl->table_vdw.n = nbl->table_elec_vdw.n;
1325 nbl->table_vdw.scale = nbl->table_elec_vdw.scale;
1326 nbl->table_vdw.scale_exp = nbl->table_elec_vdw.scale_exp;
1327 nbl->table_vdw.formatsize = nbl->table_elec_vdw.formatsize;
1328 nbl->table_vdw.ninteractions = 2;
1329 nbl->table_vdw.stride = nbl->table_vdw.formatsize * nbl->table_vdw.ninteractions;
1330 snew_aligned(nbl->table_vdw.data, nbl->table_vdw.stride*(nbl->table_vdw.n+1), 32);
1332 for (i = 0; i <= nbl->table_elec_vdw.n; i++)
1334 for (j = 0; j < 4; j++)
1336 nbl->table_elec.data[4*i+j] = nbl->table_elec_vdw.data[12*i+j];
1338 for (j = 0; j < 8; j++)
1340 nbl->table_vdw.data[8*i+j] = nbl->table_elec_vdw.data[12*i+4+j];
1345 static void count_tables(int ftype1, int ftype2, const gmx_mtop_t *mtop,
1346 int *ncount, int **count)
1348 const gmx_moltype_t *molt;
1350 int mt, ftype, stride, i, j, tabnr;
1352 for (mt = 0; mt < mtop->nmoltype; mt++)
1354 molt = &mtop->moltype[mt];
1355 for (ftype = 0; ftype < F_NRE; ftype++)
1357 if (ftype == ftype1 || ftype == ftype2)
1359 il = &molt->ilist[ftype];
1360 stride = 1 + NRAL(ftype);
1361 for (i = 0; i < il->nr; i += stride)
1363 tabnr = mtop->ffparams.iparams[il->iatoms[i]].tab.table;
1366 gmx_fatal(FARGS, "A bonded table number is smaller than 0: %d\n", tabnr);
1368 if (tabnr >= *ncount)
1370 srenew(*count, tabnr+1);
1371 for (j = *ncount; j < tabnr+1; j++)
1384 static bondedtable_t *make_bonded_tables(FILE *fplog,
1385 int ftype1, int ftype2,
1386 const gmx_mtop_t *mtop,
1387 const char *basefn, const char *tabext)
1389 int i, ncount, *count;
1397 count_tables(ftype1, ftype2, mtop, &ncount, &count);
1402 for (i = 0; i < ncount; i++)
1406 sprintf(tabfn, "%s", basefn);
1407 sprintf(tabfn + strlen(basefn) - strlen(ftp2ext(efXVG)) - 1, "_%s%d.%s",
1408 tabext, i, ftp2ext(efXVG));
1409 tab[i] = make_bonded_table(fplog, tabfn, NRAL(ftype1)-2);
1418 void forcerec_set_ranges(t_forcerec *fr,
1419 int ncg_home, int ncg_force,
1421 int natoms_force_constr, int natoms_f_novirsum)
1426 /* fr->ncg_force is unused in the standard code,
1427 * but it can be useful for modified code dealing with charge groups.
1429 fr->ncg_force = ncg_force;
1430 fr->natoms_force = natoms_force;
1431 fr->natoms_force_constr = natoms_force_constr;
1433 if (fr->natoms_force_constr > fr->nalloc_force)
1435 fr->nalloc_force = over_alloc_dd(fr->natoms_force_constr);
1439 srenew(fr->f_twin, fr->nalloc_force);
1443 if (fr->bF_NoVirSum)
1445 fr->f_novirsum_n = natoms_f_novirsum;
1446 if (fr->f_novirsum_n > fr->f_novirsum_nalloc)
1448 fr->f_novirsum_nalloc = over_alloc_dd(fr->f_novirsum_n);
1449 srenew(fr->f_novirsum_alloc, fr->f_novirsum_nalloc);
1454 fr->f_novirsum_n = 0;
1458 static real cutoff_inf(real cutoff)
1462 cutoff = GMX_CUTOFF_INF;
1468 static void make_adress_tf_tables(FILE *fp, const output_env_t oenv,
1469 t_forcerec *fr, const t_inputrec *ir,
1470 const char *tabfn, const gmx_mtop_t *mtop,
1478 gmx_fatal(FARGS, "No thermoforce table file given. Use -tabletf to specify a file\n");
1482 snew(fr->atf_tabs, ir->adress->n_tf_grps);
1484 sprintf(buf, "%s", tabfn);
1485 for (i = 0; i < ir->adress->n_tf_grps; i++)
1487 j = ir->adress->tf_table_index[i]; /* get energy group index */
1488 sprintf(buf + strlen(tabfn) - strlen(ftp2ext(efXVG)) - 1, "tf_%s.%s",
1489 *(mtop->groups.grpname[mtop->groups.grps[egcENER].nm_ind[j]]), ftp2ext(efXVG));
1492 fprintf(fp, "loading tf table for energygrp index %d from %s\n", ir->adress->tf_table_index[i], buf);
1494 fr->atf_tabs[i] = make_atf_table(fp, oenv, fr, buf, box);
1499 gmx_bool can_use_allvsall(const t_inputrec *ir, gmx_bool bPrintNote, t_commrec *cr, FILE *fp)
1506 ir->rcoulomb == 0 &&
1508 ir->ePBC == epbcNONE &&
1509 ir->vdwtype == evdwCUT &&
1510 ir->coulombtype == eelCUT &&
1511 ir->efep == efepNO &&
1512 (ir->implicit_solvent == eisNO ||
1513 (ir->implicit_solvent == eisGBSA && (ir->gb_algorithm == egbSTILL ||
1514 ir->gb_algorithm == egbHCT ||
1515 ir->gb_algorithm == egbOBC))) &&
1516 getenv("GMX_NO_ALLVSALL") == NULL
1519 if (bAllvsAll && ir->opts.ngener > 1)
1521 const char *note = "NOTE: Can not use all-vs-all force loops, because there are multiple energy monitor groups; you might get significantly higher performance when using only a single energy monitor group.\n";
1527 fprintf(stderr, "\n%s\n", note);
1531 fprintf(fp, "\n%s\n", note);
1537 if (bAllvsAll && fp && MASTER(cr))
1539 fprintf(fp, "\nUsing SIMD all-vs-all kernels.\n\n");
1546 static void init_forcerec_f_threads(t_forcerec *fr, int nenergrp)
1550 /* These thread local data structures are used for bondeds only */
1551 fr->nthreads = gmx_omp_nthreads_get(emntBonded);
1553 if (fr->nthreads > 1)
1555 snew(fr->f_t, fr->nthreads);
1556 /* Thread 0 uses the global force and energy arrays */
1557 for (t = 1; t < fr->nthreads; t++)
1559 fr->f_t[t].f = NULL;
1560 fr->f_t[t].f_nalloc = 0;
1561 snew(fr->f_t[t].fshift, SHIFTS);
1562 fr->f_t[t].grpp.nener = nenergrp*nenergrp;
1563 for (i = 0; i < egNR; i++)
1565 snew(fr->f_t[t].grpp.ener[i], fr->f_t[t].grpp.nener);
1572 gmx_bool nbnxn_acceleration_supported(FILE *fplog,
1573 const t_commrec *cr,
1574 const t_inputrec *ir,
1577 if (!bGPU && (ir->vdwtype == evdwPME && ir->ljpme_combination_rule == eljpmeLB))
1579 md_print_warn(cr, fplog, "LJ-PME with Lorentz-Berthelot is not supported with %s, falling back to %s\n",
1580 bGPU ? "GPUs" : "SIMD kernels",
1581 bGPU ? "CPU only" : "plain-C kernels");
1589 static void pick_nbnxn_kernel_cpu(const t_inputrec gmx_unused *ir,
1593 *kernel_type = nbnxnk4x4_PlainC;
1594 *ewald_excl = ewaldexclTable;
1596 #ifdef GMX_NBNXN_SIMD
1598 #ifdef GMX_NBNXN_SIMD_4XN
1599 *kernel_type = nbnxnk4xN_SIMD_4xN;
1601 #ifdef GMX_NBNXN_SIMD_2XNN
1602 *kernel_type = nbnxnk4xN_SIMD_2xNN;
1605 #if defined GMX_NBNXN_SIMD_2XNN && defined GMX_NBNXN_SIMD_4XN
1606 /* We need to choose if we want 2x(N+N) or 4xN kernels.
1607 * Currently this is based on the SIMD acceleration choice,
1608 * but it might be better to decide this at runtime based on CPU.
1610 * 4xN calculates more (zero) interactions, but has less pair-search
1611 * work and much better kernel instruction scheduling.
1613 * Up till now we have only seen that on Intel Sandy/Ivy Bridge,
1614 * which doesn't have FMA, both the analytical and tabulated Ewald
1615 * kernels have similar pair rates for 4x8 and 2x(4+4), so we choose
1616 * 2x(4+4) because it results in significantly fewer pairs.
1617 * For RF, the raw pair rate of the 4x8 kernel is higher than 2x(4+4),
1618 * 10% with HT, 50% without HT. As we currently don't detect the actual
1619 * use of HT, use 4x8 to avoid a potential performance hit.
1620 * On Intel Haswell 4x8 is always faster.
1622 *kernel_type = nbnxnk4xN_SIMD_4xN;
1624 #ifndef GMX_SIMD_HAVE_FMA
1625 if (EEL_PME_EWALD(ir->coulombtype) ||
1626 EVDW_PME(ir->vdwtype))
1628 /* We have Ewald kernels without FMA (Intel Sandy/Ivy Bridge).
1629 * There are enough instructions to make 2x(4+4) efficient.
1631 *kernel_type = nbnxnk4xN_SIMD_2xNN;
1634 #endif /* GMX_NBNXN_SIMD_2XNN && GMX_NBNXN_SIMD_4XN */
1637 if (getenv("GMX_NBNXN_SIMD_4XN") != NULL)
1639 #ifdef GMX_NBNXN_SIMD_4XN
1640 *kernel_type = nbnxnk4xN_SIMD_4xN;
1642 gmx_fatal(FARGS, "SIMD 4xN kernels requested, but Gromacs has been compiled without support for these kernels");
1645 if (getenv("GMX_NBNXN_SIMD_2XNN") != NULL)
1647 #ifdef GMX_NBNXN_SIMD_2XNN
1648 *kernel_type = nbnxnk4xN_SIMD_2xNN;
1650 gmx_fatal(FARGS, "SIMD 2x(N+N) kernels requested, but Gromacs has been compiled without support for these kernels");
1654 /* Analytical Ewald exclusion correction is only an option in
1656 * Since table lookup's don't parallelize with SIMD, analytical
1657 * will probably always be faster for a SIMD width of 8 or more.
1658 * With FMA analytical is sometimes faster for a width if 4 as well.
1659 * On BlueGene/Q, this is faster regardless of precision.
1660 * In single precision, this is faster on Bulldozer.
1662 #if GMX_SIMD_REAL_WIDTH >= 8 || \
1663 (GMX_SIMD_REAL_WIDTH >= 4 && defined GMX_SIMD_HAVE_FMA && !defined GMX_DOUBLE) || \
1664 defined GMX_SIMD_IBM_QPX
1665 *ewald_excl = ewaldexclAnalytical;
1667 if (getenv("GMX_NBNXN_EWALD_TABLE") != NULL)
1669 *ewald_excl = ewaldexclTable;
1671 if (getenv("GMX_NBNXN_EWALD_ANALYTICAL") != NULL)
1673 *ewald_excl = ewaldexclAnalytical;
1677 #endif /* GMX_NBNXN_SIMD */
1681 const char *lookup_nbnxn_kernel_name(int kernel_type)
1683 const char *returnvalue = NULL;
1684 switch (kernel_type)
1687 returnvalue = "not set";
1689 case nbnxnk4x4_PlainC:
1690 returnvalue = "plain C";
1692 case nbnxnk4xN_SIMD_4xN:
1693 case nbnxnk4xN_SIMD_2xNN:
1694 #ifdef GMX_NBNXN_SIMD
1695 #if defined GMX_SIMD_X86_SSE2
1696 returnvalue = "SSE2";
1697 #elif defined GMX_SIMD_X86_SSE4_1
1698 returnvalue = "SSE4.1";
1699 #elif defined GMX_SIMD_X86_AVX_128_FMA
1700 returnvalue = "AVX_128_FMA";
1701 #elif defined GMX_SIMD_X86_AVX_256
1702 returnvalue = "AVX_256";
1703 #elif defined GMX_SIMD_X86_AVX2_256
1704 returnvalue = "AVX2_256";
1706 returnvalue = "SIMD";
1708 #else /* GMX_NBNXN_SIMD */
1709 returnvalue = "not available";
1710 #endif /* GMX_NBNXN_SIMD */
1712 case nbnxnk8x8x8_CUDA: returnvalue = "CUDA"; break;
1713 case nbnxnk8x8x8_PlainC: returnvalue = "plain C"; break;
1717 gmx_fatal(FARGS, "Illegal kernel type selected");
1724 static void pick_nbnxn_kernel(FILE *fp,
1725 const t_commrec *cr,
1726 gmx_bool use_simd_kernels,
1728 gmx_bool bEmulateGPU,
1729 const t_inputrec *ir,
1732 gmx_bool bDoNonbonded)
1734 assert(kernel_type);
1736 *kernel_type = nbnxnkNotSet;
1737 *ewald_excl = ewaldexclTable;
1741 *kernel_type = nbnxnk8x8x8_PlainC;
1745 md_print_warn(cr, fp, "Emulating a GPU run on the CPU (slow)");
1750 *kernel_type = nbnxnk8x8x8_CUDA;
1753 if (*kernel_type == nbnxnkNotSet)
1755 /* LJ PME with LB combination rule does 7 mesh operations.
1756 * This so slow that we don't compile SIMD non-bonded kernels for that.
1758 if (use_simd_kernels &&
1759 nbnxn_acceleration_supported(fp, cr, ir, FALSE))
1761 pick_nbnxn_kernel_cpu(ir, kernel_type, ewald_excl);
1765 *kernel_type = nbnxnk4x4_PlainC;
1769 if (bDoNonbonded && fp != NULL)
1771 fprintf(fp, "\nUsing %s %dx%d non-bonded kernels\n\n",
1772 lookup_nbnxn_kernel_name(*kernel_type),
1773 nbnxn_kernel_pairlist_simple(*kernel_type) ? NBNXN_CPU_CLUSTER_I_SIZE : NBNXN_GPU_CLUSTER_SIZE,
1774 nbnxn_kernel_to_cj_size(*kernel_type));
1778 static void pick_nbnxn_resources(const t_commrec *cr,
1779 const gmx_hw_info_t *hwinfo,
1780 gmx_bool bDoNonbonded,
1782 gmx_bool *bEmulateGPU,
1783 const gmx_gpu_opt_t *gpu_opt)
1785 gmx_bool bEmulateGPUEnvVarSet;
1786 char gpu_err_str[STRLEN];
1790 bEmulateGPUEnvVarSet = (getenv("GMX_EMULATE_GPU") != NULL);
1792 /* Run GPU emulation mode if GMX_EMULATE_GPU is defined. Because
1793 * GPUs (currently) only handle non-bonded calculations, we will
1794 * automatically switch to emulation if non-bonded calculations are
1795 * turned off via GMX_NO_NONBONDED - this is the simple and elegant
1796 * way to turn off GPU initialization, data movement, and cleanup.
1798 * GPU emulation can be useful to assess the performance one can expect by
1799 * adding GPU(s) to the machine. The conditional below allows this even
1800 * if mdrun is compiled without GPU acceleration support.
1801 * Note that you should freezing the system as otherwise it will explode.
1803 *bEmulateGPU = (bEmulateGPUEnvVarSet ||
1805 gpu_opt->ncuda_dev_use > 0));
1807 /* Enable GPU mode when GPUs are available or no GPU emulation is requested.
1809 if (gpu_opt->ncuda_dev_use > 0 && !(*bEmulateGPU))
1811 /* Each PP node will use the intra-node id-th device from the
1812 * list of detected/selected GPUs. */
1813 if (!init_gpu(cr->rank_pp_intranode, gpu_err_str,
1814 &hwinfo->gpu_info, gpu_opt))
1816 /* At this point the init should never fail as we made sure that
1817 * we have all the GPUs we need. If it still does, we'll bail. */
1818 gmx_fatal(FARGS, "On node %d failed to initialize GPU #%d: %s",
1820 get_gpu_device_id(&hwinfo->gpu_info, gpu_opt,
1821 cr->rank_pp_intranode),
1825 /* Here we actually turn on hardware GPU acceleration */
1830 gmx_bool uses_simple_tables(int cutoff_scheme,
1831 nonbonded_verlet_t *nbv,
1834 gmx_bool bUsesSimpleTables = TRUE;
1837 switch (cutoff_scheme)
1840 bUsesSimpleTables = TRUE;
1843 assert(NULL != nbv && NULL != nbv->grp);
1844 grp_index = (group < 0) ? 0 : (nbv->ngrp - 1);
1845 bUsesSimpleTables = nbnxn_kernel_pairlist_simple(nbv->grp[grp_index].kernel_type);
1848 gmx_incons("unimplemented");
1850 return bUsesSimpleTables;
1853 static void init_ewald_f_table(interaction_const_t *ic,
1854 gmx_bool bUsesSimpleTables,
1859 if (bUsesSimpleTables)
1861 /* With a spacing of 0.0005 we are at the force summation accuracy
1862 * for the SSE kernels for "normal" atomistic simulations.
1864 ic->tabq_scale = ewald_spline3_table_scale(ic->ewaldcoeff_q,
1867 maxr = (rtab > ic->rcoulomb) ? rtab : ic->rcoulomb;
1868 ic->tabq_size = (int)(maxr*ic->tabq_scale) + 2;
1872 ic->tabq_size = GPU_EWALD_COULOMB_FORCE_TABLE_SIZE;
1873 /* Subtract 2 iso 1 to avoid access out of range due to rounding */
1874 ic->tabq_scale = (ic->tabq_size - 2)/ic->rcoulomb;
1877 sfree_aligned(ic->tabq_coul_FDV0);
1878 sfree_aligned(ic->tabq_coul_F);
1879 sfree_aligned(ic->tabq_coul_V);
1881 sfree_aligned(ic->tabq_vdw_FDV0);
1882 sfree_aligned(ic->tabq_vdw_F);
1883 sfree_aligned(ic->tabq_vdw_V);
1885 if (ic->eeltype == eelEWALD || EEL_PME(ic->eeltype))
1887 /* Create the original table data in FDV0 */
1888 snew_aligned(ic->tabq_coul_FDV0, ic->tabq_size*4, 32);
1889 snew_aligned(ic->tabq_coul_F, ic->tabq_size, 32);
1890 snew_aligned(ic->tabq_coul_V, ic->tabq_size, 32);
1891 table_spline3_fill_ewald_lr(ic->tabq_coul_F, ic->tabq_coul_V, ic->tabq_coul_FDV0,
1892 ic->tabq_size, 1/ic->tabq_scale, ic->ewaldcoeff_q, v_q_ewald_lr);
1895 if (EVDW_PME(ic->vdwtype))
1897 snew_aligned(ic->tabq_vdw_FDV0, ic->tabq_size*4, 32);
1898 snew_aligned(ic->tabq_vdw_F, ic->tabq_size, 32);
1899 snew_aligned(ic->tabq_vdw_V, ic->tabq_size, 32);
1900 table_spline3_fill_ewald_lr(ic->tabq_vdw_F, ic->tabq_vdw_V, ic->tabq_vdw_FDV0,
1901 ic->tabq_size, 1/ic->tabq_scale, ic->ewaldcoeff_lj, v_lj_ewald_lr);
1905 void init_interaction_const_tables(FILE *fp,
1906 interaction_const_t *ic,
1907 gmx_bool bUsesSimpleTables,
1912 if (ic->eeltype == eelEWALD || EEL_PME(ic->eeltype) || EVDW_PME(ic->vdwtype))
1914 init_ewald_f_table(ic, bUsesSimpleTables, rtab);
1918 fprintf(fp, "Initialized non-bonded Ewald correction tables, spacing: %.2e size: %d\n\n",
1919 1/ic->tabq_scale, ic->tabq_size);
1924 static void clear_force_switch_constants(shift_consts_t *sc)
1931 static void force_switch_constants(real p,
1935 /* Here we determine the coefficient for shifting the force to zero
1936 * between distance rsw and the cut-off rc.
1937 * For a potential of r^-p, we have force p*r^-(p+1).
1938 * But to save flops we absorb p in the coefficient.
1940 * force/p = r^-(p+1) + c2*r^2 + c3*r^3
1941 * potential = r^-p + c2/3*r^3 + c3/4*r^4 + cpot
1943 sc->c2 = ((p + 1)*rsw - (p + 4)*rc)/(pow(rc, p + 2)*pow(rc - rsw, 2));
1944 sc->c3 = -((p + 1)*rsw - (p + 3)*rc)/(pow(rc, p + 2)*pow(rc - rsw, 3));
1945 sc->cpot = -pow(rc, -p) + p*sc->c2/3*pow(rc - rsw, 3) + p*sc->c3/4*pow(rc - rsw, 4);
1948 static void potential_switch_constants(real rsw, real rc,
1949 switch_consts_t *sc)
1951 /* The switch function is 1 at rsw and 0 at rc.
1952 * The derivative and second derivate are zero at both ends.
1953 * rsw = max(r - r_switch, 0)
1954 * sw = 1 + c3*rsw^3 + c4*rsw^4 + c5*rsw^5
1955 * dsw = 3*c3*rsw^2 + 4*c4*rsw^3 + 5*c5*rsw^4
1956 * force = force*dsw - potential*sw
1959 sc->c3 = -10*pow(rc - rsw, -3);
1960 sc->c4 = 15*pow(rc - rsw, -4);
1961 sc->c5 = -6*pow(rc - rsw, -5);
1965 init_interaction_const(FILE *fp,
1966 const t_commrec gmx_unused *cr,
1967 interaction_const_t **interaction_const,
1968 const t_forcerec *fr,
1971 interaction_const_t *ic;
1972 gmx_bool bUsesSimpleTables = TRUE;
1976 /* Just allocate something so we can free it */
1977 snew_aligned(ic->tabq_coul_FDV0, 16, 32);
1978 snew_aligned(ic->tabq_coul_F, 16, 32);
1979 snew_aligned(ic->tabq_coul_V, 16, 32);
1981 ic->rlist = fr->rlist;
1982 ic->rlistlong = fr->rlistlong;
1985 ic->vdwtype = fr->vdwtype;
1986 ic->vdw_modifier = fr->vdw_modifier;
1987 ic->rvdw = fr->rvdw;
1988 ic->rvdw_switch = fr->rvdw_switch;
1989 ic->ewaldcoeff_lj = fr->ewaldcoeff_lj;
1990 ic->ljpme_comb_rule = fr->ljpme_combination_rule;
1991 ic->sh_lj_ewald = 0;
1992 clear_force_switch_constants(&ic->dispersion_shift);
1993 clear_force_switch_constants(&ic->repulsion_shift);
1995 switch (ic->vdw_modifier)
1997 case eintmodPOTSHIFT:
1998 /* Only shift the potential, don't touch the force */
1999 ic->dispersion_shift.cpot = -pow(ic->rvdw, -6.0);
2000 ic->repulsion_shift.cpot = -pow(ic->rvdw, -12.0);
2001 if (EVDW_PME(ic->vdwtype))
2005 crc2 = sqr(ic->ewaldcoeff_lj*ic->rvdw);
2006 ic->sh_lj_ewald = (exp(-crc2)*(1 + crc2 + 0.5*crc2*crc2) - 1)*pow(ic->rvdw, -6.0);
2009 case eintmodFORCESWITCH:
2010 /* Switch the force, switch and shift the potential */
2011 force_switch_constants(6.0, ic->rvdw_switch, ic->rvdw,
2012 &ic->dispersion_shift);
2013 force_switch_constants(12.0, ic->rvdw_switch, ic->rvdw,
2014 &ic->repulsion_shift);
2016 case eintmodPOTSWITCH:
2017 /* Switch the potential and force */
2018 potential_switch_constants(ic->rvdw_switch, ic->rvdw,
2022 case eintmodEXACTCUTOFF:
2023 /* Nothing to do here */
2026 gmx_incons("unimplemented potential modifier");
2029 ic->sh_invrc6 = -ic->dispersion_shift.cpot;
2031 /* Electrostatics */
2032 ic->eeltype = fr->eeltype;
2033 ic->coulomb_modifier = fr->coulomb_modifier;
2034 ic->rcoulomb = fr->rcoulomb;
2035 ic->epsilon_r = fr->epsilon_r;
2036 ic->epsfac = fr->epsfac;
2037 ic->ewaldcoeff_q = fr->ewaldcoeff_q;
2039 if (fr->coulomb_modifier == eintmodPOTSHIFT)
2041 ic->sh_ewald = gmx_erfc(ic->ewaldcoeff_q*ic->rcoulomb);
2048 /* Reaction-field */
2049 if (EEL_RF(ic->eeltype))
2051 ic->epsilon_rf = fr->epsilon_rf;
2052 ic->k_rf = fr->k_rf;
2053 ic->c_rf = fr->c_rf;
2057 /* For plain cut-off we might use the reaction-field kernels */
2058 ic->epsilon_rf = ic->epsilon_r;
2060 if (fr->coulomb_modifier == eintmodPOTSHIFT)
2062 ic->c_rf = 1/ic->rcoulomb;
2072 real dispersion_shift;
2074 dispersion_shift = ic->dispersion_shift.cpot;
2075 if (EVDW_PME(ic->vdwtype))
2077 dispersion_shift -= ic->sh_lj_ewald;
2079 fprintf(fp, "Potential shift: LJ r^-12: %.3e r^-6: %.3e",
2080 ic->repulsion_shift.cpot, dispersion_shift);
2082 if (ic->eeltype == eelCUT)
2084 fprintf(fp, ", Coulomb %.e", -ic->c_rf);
2086 else if (EEL_PME(ic->eeltype))
2088 fprintf(fp, ", Ewald %.3e", -ic->sh_ewald);
2093 *interaction_const = ic;
2095 if (fr->nbv != NULL && fr->nbv->bUseGPU)
2097 nbnxn_cuda_init_const(fr->nbv->cu_nbv, ic, fr->nbv->grp);
2099 /* With tMPI + GPUs some ranks may be sharing GPU(s) and therefore
2100 * also sharing texture references. To keep the code simple, we don't
2101 * treat texture references as shared resources, but this means that
2102 * the coulomb_tab and nbfp texture refs will get updated by multiple threads.
2103 * Hence, to ensure that the non-bonded kernels don't start before all
2104 * texture binding operations are finished, we need to wait for all ranks
2105 * to arrive here before continuing.
2107 * Note that we could omit this barrier if GPUs are not shared (or
2108 * texture objects are used), but as this is initialization code, there
2109 * is not point in complicating things.
2111 #ifdef GMX_THREAD_MPI
2116 #endif /* GMX_THREAD_MPI */
2119 bUsesSimpleTables = uses_simple_tables(fr->cutoff_scheme, fr->nbv, -1);
2120 init_interaction_const_tables(fp, ic, bUsesSimpleTables, rtab);
2123 static void init_nb_verlet(FILE *fp,
2124 nonbonded_verlet_t **nb_verlet,
2125 gmx_bool bFEP_NonBonded,
2126 const t_inputrec *ir,
2127 const t_forcerec *fr,
2128 const t_commrec *cr,
2129 const char *nbpu_opt)
2131 nonbonded_verlet_t *nbv;
2134 gmx_bool bEmulateGPU, bHybridGPURun = FALSE;
2136 nbnxn_alloc_t *nb_alloc;
2137 nbnxn_free_t *nb_free;
2141 pick_nbnxn_resources(cr, fr->hwinfo,
2149 nbv->ngrp = (DOMAINDECOMP(cr) ? 2 : 1);
2150 for (i = 0; i < nbv->ngrp; i++)
2152 nbv->grp[i].nbl_lists.nnbl = 0;
2153 nbv->grp[i].nbat = NULL;
2154 nbv->grp[i].kernel_type = nbnxnkNotSet;
2156 if (i == 0) /* local */
2158 pick_nbnxn_kernel(fp, cr, fr->use_simd_kernels,
2159 nbv->bUseGPU, bEmulateGPU, ir,
2160 &nbv->grp[i].kernel_type,
2161 &nbv->grp[i].ewald_excl,
2164 else /* non-local */
2166 if (nbpu_opt != NULL && strcmp(nbpu_opt, "gpu_cpu") == 0)
2168 /* Use GPU for local, select a CPU kernel for non-local */
2169 pick_nbnxn_kernel(fp, cr, fr->use_simd_kernels,
2171 &nbv->grp[i].kernel_type,
2172 &nbv->grp[i].ewald_excl,
2175 bHybridGPURun = TRUE;
2179 /* Use the same kernel for local and non-local interactions */
2180 nbv->grp[i].kernel_type = nbv->grp[0].kernel_type;
2181 nbv->grp[i].ewald_excl = nbv->grp[0].ewald_excl;
2188 /* init the NxN GPU data; the last argument tells whether we'll have
2189 * both local and non-local NB calculation on GPU */
2190 nbnxn_cuda_init(fp, &nbv->cu_nbv,
2191 &fr->hwinfo->gpu_info, fr->gpu_opt,
2192 cr->rank_pp_intranode,
2193 (nbv->ngrp > 1) && !bHybridGPURun);
2195 if ((env = getenv("GMX_NB_MIN_CI")) != NULL)
2199 nbv->min_ci_balanced = strtol(env, &end, 10);
2200 if (!end || (*end != 0) || nbv->min_ci_balanced <= 0)
2202 gmx_fatal(FARGS, "Invalid value passed in GMX_NB_MIN_CI=%s, positive integer required", env);
2207 fprintf(debug, "Neighbor-list balancing parameter: %d (passed as env. var.)\n",
2208 nbv->min_ci_balanced);
2213 nbv->min_ci_balanced = nbnxn_cuda_min_ci_balanced(nbv->cu_nbv);
2216 fprintf(debug, "Neighbor-list balancing parameter: %d (auto-adjusted to the number of GPU multi-processors)\n",
2217 nbv->min_ci_balanced);
2223 nbv->min_ci_balanced = 0;
2228 nbnxn_init_search(&nbv->nbs,
2229 DOMAINDECOMP(cr) ? &cr->dd->nc : NULL,
2230 DOMAINDECOMP(cr) ? domdec_zones(cr->dd) : NULL,
2232 gmx_omp_nthreads_get(emntNonbonded));
2234 for (i = 0; i < nbv->ngrp; i++)
2236 if (nbv->grp[0].kernel_type == nbnxnk8x8x8_CUDA)
2238 nb_alloc = &pmalloc;
2247 nbnxn_init_pairlist_set(&nbv->grp[i].nbl_lists,
2248 nbnxn_kernel_pairlist_simple(nbv->grp[i].kernel_type),
2249 /* 8x8x8 "non-simple" lists are ATM always combined */
2250 !nbnxn_kernel_pairlist_simple(nbv->grp[i].kernel_type),
2254 nbv->grp[0].kernel_type != nbv->grp[i].kernel_type)
2256 gmx_bool bSimpleList;
2257 int enbnxninitcombrule;
2259 bSimpleList = nbnxn_kernel_pairlist_simple(nbv->grp[i].kernel_type);
2261 if (bSimpleList && (fr->vdwtype == evdwCUT && (fr->vdw_modifier == eintmodNONE || fr->vdw_modifier == eintmodPOTSHIFT)))
2263 /* Plain LJ cut-off: we can optimize with combination rules */
2264 enbnxninitcombrule = enbnxninitcombruleDETECT;
2266 else if (fr->vdwtype == evdwPME)
2268 /* LJ-PME: we need to use a combination rule for the grid */
2269 if (fr->ljpme_combination_rule == eljpmeGEOM)
2271 enbnxninitcombrule = enbnxninitcombruleGEOM;
2275 enbnxninitcombrule = enbnxninitcombruleLB;
2280 /* We use a full combination matrix: no rule required */
2281 enbnxninitcombrule = enbnxninitcombruleNONE;
2285 snew(nbv->grp[i].nbat, 1);
2286 nbnxn_atomdata_init(fp,
2288 nbv->grp[i].kernel_type,
2290 fr->ntype, fr->nbfp,
2292 bSimpleList ? gmx_omp_nthreads_get(emntNonbonded) : 1,
2297 nbv->grp[i].nbat = nbv->grp[0].nbat;
2302 void init_forcerec(FILE *fp,
2303 const output_env_t oenv,
2306 const t_inputrec *ir,
2307 const gmx_mtop_t *mtop,
2308 const t_commrec *cr,
2314 const char *nbpu_opt,
2315 gmx_bool bNoSolvOpt,
2318 int i, j, m, natoms, ngrp, negp_pp, negptable, egi, egj;
2323 gmx_bool bGenericKernelOnly;
2324 gmx_bool bMakeTables, bMakeSeparate14Table, bSomeNormalNbListsAreInUse;
2325 gmx_bool bFEP_NonBonded;
2327 int *nm_ind, egp_flags;
2329 if (fr->hwinfo == NULL)
2331 /* Detect hardware, gather information.
2332 * In mdrun, hwinfo has already been set before calling init_forcerec.
2333 * Here we ignore GPUs, as tools will not use them anyhow.
2335 fr->hwinfo = gmx_detect_hardware(fp, cr, FALSE);
2338 /* By default we turn SIMD kernels on, but it might be turned off further down... */
2339 fr->use_simd_kernels = TRUE;
2341 fr->bDomDec = DOMAINDECOMP(cr);
2343 natoms = mtop->natoms;
2345 if (check_box(ir->ePBC, box))
2347 gmx_fatal(FARGS, check_box(ir->ePBC, box));
2350 /* Test particle insertion ? */
2353 /* Set to the size of the molecule to be inserted (the last one) */
2354 /* Because of old style topologies, we have to use the last cg
2355 * instead of the last molecule type.
2357 cgs = &mtop->moltype[mtop->molblock[mtop->nmolblock-1].type].cgs;
2358 fr->n_tpi = cgs->index[cgs->nr] - cgs->index[cgs->nr-1];
2359 if (fr->n_tpi != mtop->mols.index[mtop->mols.nr] - mtop->mols.index[mtop->mols.nr-1])
2361 gmx_fatal(FARGS, "The molecule to insert can not consist of multiple charge groups.\nMake it a single charge group.");
2369 /* Copy AdResS parameters */
2372 fr->adress_type = ir->adress->type;
2373 fr->adress_const_wf = ir->adress->const_wf;
2374 fr->adress_ex_width = ir->adress->ex_width;
2375 fr->adress_hy_width = ir->adress->hy_width;
2376 fr->adress_icor = ir->adress->icor;
2377 fr->adress_site = ir->adress->site;
2378 fr->adress_ex_forcecap = ir->adress->ex_forcecap;
2379 fr->adress_do_hybridpairs = ir->adress->do_hybridpairs;
2382 snew(fr->adress_group_explicit, ir->adress->n_energy_grps);
2383 for (i = 0; i < ir->adress->n_energy_grps; i++)
2385 fr->adress_group_explicit[i] = ir->adress->group_explicit[i];
2388 fr->n_adress_tf_grps = ir->adress->n_tf_grps;
2389 snew(fr->adress_tf_table_index, fr->n_adress_tf_grps);
2390 for (i = 0; i < fr->n_adress_tf_grps; i++)
2392 fr->adress_tf_table_index[i] = ir->adress->tf_table_index[i];
2394 copy_rvec(ir->adress->refs, fr->adress_refs);
2398 fr->adress_type = eAdressOff;
2399 fr->adress_do_hybridpairs = FALSE;
2402 /* Copy the user determined parameters */
2403 fr->userint1 = ir->userint1;
2404 fr->userint2 = ir->userint2;
2405 fr->userint3 = ir->userint3;
2406 fr->userint4 = ir->userint4;
2407 fr->userreal1 = ir->userreal1;
2408 fr->userreal2 = ir->userreal2;
2409 fr->userreal3 = ir->userreal3;
2410 fr->userreal4 = ir->userreal4;
2413 fr->fc_stepsize = ir->fc_stepsize;
2416 fr->efep = ir->efep;
2417 fr->sc_alphavdw = ir->fepvals->sc_alpha;
2418 if (ir->fepvals->bScCoul)
2420 fr->sc_alphacoul = ir->fepvals->sc_alpha;
2421 fr->sc_sigma6_min = pow(ir->fepvals->sc_sigma_min, 6);
2425 fr->sc_alphacoul = 0;
2426 fr->sc_sigma6_min = 0; /* only needed when bScCoul is on */
2428 fr->sc_power = ir->fepvals->sc_power;
2429 fr->sc_r_power = ir->fepvals->sc_r_power;
2430 fr->sc_sigma6_def = pow(ir->fepvals->sc_sigma, 6);
2432 env = getenv("GMX_SCSIGMA_MIN");
2436 sscanf(env, "%lf", &dbl);
2437 fr->sc_sigma6_min = pow(dbl, 6);
2440 fprintf(fp, "Setting the minimum soft core sigma to %g nm\n", dbl);
2444 fr->bNonbonded = TRUE;
2445 if (getenv("GMX_NO_NONBONDED") != NULL)
2447 /* turn off non-bonded calculations */
2448 fr->bNonbonded = FALSE;
2449 md_print_warn(cr, fp,
2450 "Found environment variable GMX_NO_NONBONDED.\n"
2451 "Disabling nonbonded calculations.\n");
2454 bGenericKernelOnly = FALSE;
2456 /* We now check in the NS code whether a particular combination of interactions
2457 * can be used with water optimization, and disable it if that is not the case.
2460 if (getenv("GMX_NB_GENERIC") != NULL)
2465 "Found environment variable GMX_NB_GENERIC.\n"
2466 "Disabling all interaction-specific nonbonded kernels, will only\n"
2467 "use the slow generic ones in src/gmxlib/nonbonded/nb_generic.c\n\n");
2469 bGenericKernelOnly = TRUE;
2472 if (bGenericKernelOnly == TRUE)
2477 if ( (getenv("GMX_DISABLE_SIMD_KERNELS") != NULL) || (getenv("GMX_NOOPTIMIZEDKERNELS") != NULL) )
2479 fr->use_simd_kernels = FALSE;
2483 "\nFound environment variable GMX_DISABLE_SIMD_KERNELS.\n"
2484 "Disabling the usage of any SIMD-specific kernel routines (e.g. SSE2/SSE4.1/AVX).\n\n");
2488 fr->bBHAM = (mtop->ffparams.functype[0] == F_BHAM);
2490 /* Check if we can/should do all-vs-all kernels */
2491 fr->bAllvsAll = can_use_allvsall(ir, FALSE, NULL, NULL);
2492 fr->AllvsAll_work = NULL;
2493 fr->AllvsAll_workgb = NULL;
2495 /* All-vs-all kernels have not been implemented in 4.6, and
2496 * the SIMD group kernels are also buggy in this case. Non-SIMD
2497 * group kernels are OK. See Redmine #1249. */
2500 fr->bAllvsAll = FALSE;
2501 fr->use_simd_kernels = FALSE;
2505 "\nYour simulation settings would have triggered the efficient all-vs-all\n"
2506 "kernels in GROMACS 4.5, but these have not been implemented in GROMACS\n"
2507 "4.6. Also, we can't use the accelerated SIMD kernels here because\n"
2508 "of an unfixed bug. The reference C kernels are correct, though, so\n"
2509 "we are proceeding by disabling all CPU architecture-specific\n"
2510 "(e.g. SSE2/SSE4/AVX) routines. If performance is important, please\n"
2511 "use GROMACS 4.5.7 or try cutoff-scheme = Verlet.\n\n");
2515 /* Neighbour searching stuff */
2516 fr->cutoff_scheme = ir->cutoff_scheme;
2517 fr->bGrid = (ir->ns_type == ensGRID);
2518 fr->ePBC = ir->ePBC;
2520 if (fr->cutoff_scheme == ecutsGROUP)
2522 const char *note = "NOTE: This file uses the deprecated 'group' cutoff_scheme. This will be\n"
2523 "removed in a future release when 'verlet' supports all interaction forms.\n";
2527 fprintf(stderr, "\n%s\n", note);
2531 fprintf(fp, "\n%s\n", note);
2535 /* Determine if we will do PBC for distances in bonded interactions */
2536 if (fr->ePBC == epbcNONE)
2538 fr->bMolPBC = FALSE;
2542 if (!DOMAINDECOMP(cr))
2544 /* The group cut-off scheme and SHAKE assume charge groups
2545 * are whole, but not using molpbc is faster in most cases.
2547 if (fr->cutoff_scheme == ecutsGROUP ||
2548 (ir->eConstrAlg == econtSHAKE &&
2549 (gmx_mtop_ftype_count(mtop, F_CONSTR) > 0 ||
2550 gmx_mtop_ftype_count(mtop, F_CONSTRNC) > 0)))
2552 fr->bMolPBC = ir->bPeriodicMols;
2557 if (getenv("GMX_USE_GRAPH") != NULL)
2559 fr->bMolPBC = FALSE;
2562 fprintf(fp, "\nGMX_MOLPBC is set, using the graph for bonded interactions\n\n");
2569 fr->bMolPBC = dd_bonded_molpbc(cr->dd, fr->ePBC);
2572 fr->bGB = (ir->implicit_solvent == eisGBSA);
2574 fr->rc_scaling = ir->refcoord_scaling;
2575 copy_rvec(ir->posres_com, fr->posres_com);
2576 copy_rvec(ir->posres_comB, fr->posres_comB);
2577 fr->rlist = cutoff_inf(ir->rlist);
2578 fr->rlistlong = cutoff_inf(ir->rlistlong);
2579 fr->eeltype = ir->coulombtype;
2580 fr->vdwtype = ir->vdwtype;
2581 fr->ljpme_combination_rule = ir->ljpme_combination_rule;
2583 fr->coulomb_modifier = ir->coulomb_modifier;
2584 fr->vdw_modifier = ir->vdw_modifier;
2586 /* Electrostatics: Translate from interaction-setting-in-mdp-file to kernel interaction format */
2587 switch (fr->eeltype)
2590 fr->nbkernel_elec_interaction = (fr->bGB) ? GMX_NBKERNEL_ELEC_GENERALIZEDBORN : GMX_NBKERNEL_ELEC_COULOMB;
2596 fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_REACTIONFIELD;
2600 fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_REACTIONFIELD;
2601 fr->coulomb_modifier = eintmodEXACTCUTOFF;
2610 case eelPMEUSERSWITCH:
2611 fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_CUBICSPLINETABLE;
2616 fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_EWALD;
2620 gmx_fatal(FARGS, "Unsupported electrostatic interaction: %s", eel_names[fr->eeltype]);
2624 /* Vdw: Translate from mdp settings to kernel format */
2625 switch (fr->vdwtype)
2630 fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_BUCKINGHAM;
2634 fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_LENNARDJONES;
2638 fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_LJEWALD;
2644 case evdwENCADSHIFT:
2645 fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_CUBICSPLINETABLE;
2649 gmx_fatal(FARGS, "Unsupported vdw interaction: %s", evdw_names[fr->vdwtype]);
2653 /* These start out identical to ir, but might be altered if we e.g. tabulate the interaction in the kernel */
2654 fr->nbkernel_elec_modifier = fr->coulomb_modifier;
2655 fr->nbkernel_vdw_modifier = fr->vdw_modifier;
2657 fr->bTwinRange = fr->rlistlong > fr->rlist;
2658 fr->bEwald = (EEL_PME(fr->eeltype) || fr->eeltype == eelEWALD);
2660 fr->reppow = mtop->ffparams.reppow;
2662 if (ir->cutoff_scheme == ecutsGROUP)
2664 fr->bvdwtab = ((fr->vdwtype != evdwCUT || !gmx_within_tol(fr->reppow, 12.0, 10*GMX_DOUBLE_EPS))
2665 && !EVDW_PME(fr->vdwtype));
2666 /* We have special kernels for standard Ewald and PME, but the pme-switch ones are tabulated above */
2667 fr->bcoultab = !(fr->eeltype == eelCUT ||
2668 fr->eeltype == eelEWALD ||
2669 fr->eeltype == eelPME ||
2670 fr->eeltype == eelRF ||
2671 fr->eeltype == eelRF_ZERO);
2673 /* If the user absolutely wants different switch/shift settings for coul/vdw, it is likely
2674 * going to be faster to tabulate the interaction than calling the generic kernel.
2676 if (fr->nbkernel_elec_modifier == eintmodPOTSWITCH && fr->nbkernel_vdw_modifier == eintmodPOTSWITCH)
2678 if ((fr->rcoulomb_switch != fr->rvdw_switch) || (fr->rcoulomb != fr->rvdw))
2680 fr->bcoultab = TRUE;
2683 else if ((fr->nbkernel_elec_modifier == eintmodPOTSHIFT && fr->nbkernel_vdw_modifier == eintmodPOTSHIFT) ||
2684 ((fr->nbkernel_elec_interaction == GMX_NBKERNEL_ELEC_REACTIONFIELD &&
2685 fr->nbkernel_elec_modifier == eintmodEXACTCUTOFF &&
2686 (fr->nbkernel_vdw_modifier == eintmodPOTSWITCH || fr->nbkernel_vdw_modifier == eintmodPOTSHIFT))))
2688 if (fr->rcoulomb != fr->rvdw)
2690 fr->bcoultab = TRUE;
2694 if (getenv("GMX_REQUIRE_TABLES"))
2697 fr->bcoultab = TRUE;
2702 fprintf(fp, "Table routines are used for coulomb: %s\n", bool_names[fr->bcoultab]);
2703 fprintf(fp, "Table routines are used for vdw: %s\n", bool_names[fr->bvdwtab ]);
2706 if (fr->bvdwtab == TRUE)
2708 fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_CUBICSPLINETABLE;
2709 fr->nbkernel_vdw_modifier = eintmodNONE;
2711 if (fr->bcoultab == TRUE)
2713 fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_CUBICSPLINETABLE;
2714 fr->nbkernel_elec_modifier = eintmodNONE;
2718 if (ir->cutoff_scheme == ecutsVERLET)
2720 if (!gmx_within_tol(fr->reppow, 12.0, 10*GMX_DOUBLE_EPS))
2722 gmx_fatal(FARGS, "Cut-off scheme %S only supports LJ repulsion power 12", ecutscheme_names[ir->cutoff_scheme]);
2724 fr->bvdwtab = FALSE;
2725 fr->bcoultab = FALSE;
2728 /* Tables are used for direct ewald sum */
2731 if (EEL_PME(ir->coulombtype))
2735 fprintf(fp, "Will do PME sum in reciprocal space for electrostatic interactions.\n");
2737 if (ir->coulombtype == eelP3M_AD)
2739 please_cite(fp, "Hockney1988");
2740 please_cite(fp, "Ballenegger2012");
2744 please_cite(fp, "Essmann95a");
2747 if (ir->ewald_geometry == eewg3DC)
2751 fprintf(fp, "Using the Ewald3DC correction for systems with a slab geometry.\n");
2753 please_cite(fp, "In-Chul99a");
2756 fr->ewaldcoeff_q = calc_ewaldcoeff_q(ir->rcoulomb, ir->ewald_rtol);
2757 init_ewald_tab(&(fr->ewald_table), ir, fp);
2760 fprintf(fp, "Using a Gaussian width (1/beta) of %g nm for Ewald\n",
2761 1/fr->ewaldcoeff_q);
2765 if (EVDW_PME(ir->vdwtype))
2769 fprintf(fp, "Will do PME sum in reciprocal space for LJ dispersion interactions.\n");
2771 please_cite(fp, "Essmann95a");
2772 fr->ewaldcoeff_lj = calc_ewaldcoeff_lj(ir->rvdw, ir->ewald_rtol_lj);
2775 fprintf(fp, "Using a Gaussian width (1/beta) of %g nm for LJ Ewald\n",
2776 1/fr->ewaldcoeff_lj);
2780 /* Electrostatics */
2781 fr->epsilon_r = ir->epsilon_r;
2782 fr->epsilon_rf = ir->epsilon_rf;
2783 fr->fudgeQQ = mtop->ffparams.fudgeQQ;
2784 fr->rcoulomb_switch = ir->rcoulomb_switch;
2785 fr->rcoulomb = cutoff_inf(ir->rcoulomb);
2787 /* Parameters for generalized RF */
2791 if (fr->eeltype == eelGRF)
2793 init_generalized_rf(fp, mtop, ir, fr);
2796 fr->bF_NoVirSum = (EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype) ||
2797 gmx_mtop_ftype_count(mtop, F_POSRES) > 0 ||
2798 gmx_mtop_ftype_count(mtop, F_FBPOSRES) > 0 ||
2799 IR_ELEC_FIELD(*ir) ||
2800 (fr->adress_icor != eAdressICOff)
2803 if (fr->cutoff_scheme == ecutsGROUP &&
2804 ncg_mtop(mtop) > fr->cg_nalloc && !DOMAINDECOMP(cr))
2806 /* Count the total number of charge groups */
2807 fr->cg_nalloc = ncg_mtop(mtop);
2808 srenew(fr->cg_cm, fr->cg_nalloc);
2810 if (fr->shift_vec == NULL)
2812 snew(fr->shift_vec, SHIFTS);
2815 if (fr->fshift == NULL)
2817 snew(fr->fshift, SHIFTS);
2820 if (fr->nbfp == NULL)
2822 fr->ntype = mtop->ffparams.atnr;
2823 fr->nbfp = mk_nbfp(&mtop->ffparams, fr->bBHAM);
2824 if (EVDW_PME(fr->vdwtype))
2826 fr->ljpme_c6grid = make_ljpme_c6grid(&mtop->ffparams, fr);
2830 /* Copy the energy group exclusions */
2831 fr->egp_flags = ir->opts.egp_flags;
2833 /* Van der Waals stuff */
2834 fr->rvdw = cutoff_inf(ir->rvdw);
2835 fr->rvdw_switch = ir->rvdw_switch;
2836 if ((fr->vdwtype != evdwCUT) && (fr->vdwtype != evdwUSER) && !fr->bBHAM)
2838 if (fr->rvdw_switch >= fr->rvdw)
2840 gmx_fatal(FARGS, "rvdw_switch (%f) must be < rvdw (%f)",
2841 fr->rvdw_switch, fr->rvdw);
2845 fprintf(fp, "Using %s Lennard-Jones, switch between %g and %g nm\n",
2846 (fr->eeltype == eelSWITCH) ? "switched" : "shifted",
2847 fr->rvdw_switch, fr->rvdw);
2851 if (fr->bBHAM && EVDW_PME(fr->vdwtype))
2853 gmx_fatal(FARGS, "LJ PME not supported with Buckingham");
2856 if (fr->bBHAM && (fr->vdwtype == evdwSHIFT || fr->vdwtype == evdwSWITCH))
2858 gmx_fatal(FARGS, "Switch/shift interaction not supported with Buckingham");
2863 fprintf(fp, "Cut-off's: NS: %g Coulomb: %g %s: %g\n",
2864 fr->rlist, fr->rcoulomb, fr->bBHAM ? "BHAM" : "LJ", fr->rvdw);
2867 fr->eDispCorr = ir->eDispCorr;
2868 if (ir->eDispCorr != edispcNO)
2870 set_avcsixtwelve(fp, fr, mtop);
2875 set_bham_b_max(fp, fr, mtop);
2878 fr->gb_epsilon_solvent = ir->gb_epsilon_solvent;
2880 /* Copy the GBSA data (radius, volume and surftens for each
2881 * atomtype) from the topology atomtype section to forcerec.
2883 snew(fr->atype_radius, fr->ntype);
2884 snew(fr->atype_vol, fr->ntype);
2885 snew(fr->atype_surftens, fr->ntype);
2886 snew(fr->atype_gb_radius, fr->ntype);
2887 snew(fr->atype_S_hct, fr->ntype);
2889 if (mtop->atomtypes.nr > 0)
2891 for (i = 0; i < fr->ntype; i++)
2893 fr->atype_radius[i] = mtop->atomtypes.radius[i];
2895 for (i = 0; i < fr->ntype; i++)
2897 fr->atype_vol[i] = mtop->atomtypes.vol[i];
2899 for (i = 0; i < fr->ntype; i++)
2901 fr->atype_surftens[i] = mtop->atomtypes.surftens[i];
2903 for (i = 0; i < fr->ntype; i++)
2905 fr->atype_gb_radius[i] = mtop->atomtypes.gb_radius[i];
2907 for (i = 0; i < fr->ntype; i++)
2909 fr->atype_S_hct[i] = mtop->atomtypes.S_hct[i];
2913 /* Generate the GB table if needed */
2917 fr->gbtabscale = 2000;
2919 fr->gbtabscale = 500;
2923 fr->gbtab = make_gb_table(oenv, fr);
2925 init_gb(&fr->born, fr, ir, mtop, ir->gb_algorithm);
2927 /* Copy local gb data (for dd, this is done in dd_partition_system) */
2928 if (!DOMAINDECOMP(cr))
2930 make_local_gb(cr, fr->born, ir->gb_algorithm);
2934 /* Set the charge scaling */
2935 if (fr->epsilon_r != 0)
2937 fr->epsfac = ONE_4PI_EPS0/fr->epsilon_r;
2941 /* eps = 0 is infinite dieletric: no coulomb interactions */
2945 /* Reaction field constants */
2946 if (EEL_RF(fr->eeltype))
2948 calc_rffac(fp, fr->eeltype, fr->epsilon_r, fr->epsilon_rf,
2949 fr->rcoulomb, fr->temp, fr->zsquare, box,
2950 &fr->kappa, &fr->k_rf, &fr->c_rf);
2953 /*This now calculates sum for q and c6*/
2954 set_chargesum(fp, fr, mtop);
2956 /* if we are using LR electrostatics, and they are tabulated,
2957 * the tables will contain modified coulomb interactions.
2958 * Since we want to use the non-shifted ones for 1-4
2959 * coulombic interactions, we must have an extra set of tables.
2962 /* Construct tables.
2963 * A little unnecessary to make both vdw and coul tables sometimes,
2964 * but what the heck... */
2966 bMakeTables = fr->bcoultab || fr->bvdwtab || fr->bEwald ||
2967 (ir->eDispCorr != edispcNO && ir_vdw_switched(ir));
2969 bMakeSeparate14Table = ((!bMakeTables || fr->eeltype != eelCUT || fr->vdwtype != evdwCUT ||
2970 fr->bBHAM || fr->bEwald) &&
2971 (gmx_mtop_ftype_count(mtop, F_LJ14) > 0 ||
2972 gmx_mtop_ftype_count(mtop, F_LJC14_Q) > 0 ||
2973 gmx_mtop_ftype_count(mtop, F_LJC_PAIRS_NB) > 0));
2975 negp_pp = ir->opts.ngener - ir->nwall;
2979 bSomeNormalNbListsAreInUse = TRUE;
2984 bSomeNormalNbListsAreInUse = (ir->eDispCorr != edispcNO);
2985 for (egi = 0; egi < negp_pp; egi++)
2987 for (egj = egi; egj < negp_pp; egj++)
2989 egp_flags = ir->opts.egp_flags[GID(egi, egj, ir->opts.ngener)];
2990 if (!(egp_flags & EGP_EXCL))
2992 if (egp_flags & EGP_TABLE)
2998 bSomeNormalNbListsAreInUse = TRUE;
3003 if (bSomeNormalNbListsAreInUse)
3005 fr->nnblists = negptable + 1;
3009 fr->nnblists = negptable;
3011 if (fr->nnblists > 1)
3013 snew(fr->gid2nblists, ir->opts.ngener*ir->opts.ngener);
3022 snew(fr->nblists, fr->nnblists);
3024 /* This code automatically gives table length tabext without cut-off's,
3025 * in that case grompp should already have checked that we do not need
3026 * normal tables and we only generate tables for 1-4 interactions.
3028 rtab = ir->rlistlong + ir->tabext;
3032 /* make tables for ordinary interactions */
3033 if (bSomeNormalNbListsAreInUse)
3035 make_nbf_tables(fp, oenv, fr, rtab, cr, tabfn, NULL, NULL, &fr->nblists[0]);
3038 make_nbf_tables(fp, oenv, fr, rtab, cr, tabfn, NULL, NULL, &fr->nblists[fr->nnblists/2]);
3040 if (!bMakeSeparate14Table)
3042 fr->tab14 = fr->nblists[0].table_elec_vdw;
3052 /* Read the special tables for certain energy group pairs */
3053 nm_ind = mtop->groups.grps[egcENER].nm_ind;
3054 for (egi = 0; egi < negp_pp; egi++)
3056 for (egj = egi; egj < negp_pp; egj++)
3058 egp_flags = ir->opts.egp_flags[GID(egi, egj, ir->opts.ngener)];
3059 if ((egp_flags & EGP_TABLE) && !(egp_flags & EGP_EXCL))
3061 nbl = &(fr->nblists[m]);
3062 if (fr->nnblists > 1)
3064 fr->gid2nblists[GID(egi, egj, ir->opts.ngener)] = m;
3066 /* Read the table file with the two energy groups names appended */
3067 make_nbf_tables(fp, oenv, fr, rtab, cr, tabfn,
3068 *mtop->groups.grpname[nm_ind[egi]],
3069 *mtop->groups.grpname[nm_ind[egj]],
3073 make_nbf_tables(fp, oenv, fr, rtab, cr, tabfn,
3074 *mtop->groups.grpname[nm_ind[egi]],
3075 *mtop->groups.grpname[nm_ind[egj]],
3076 &fr->nblists[fr->nnblists/2+m]);
3080 else if (fr->nnblists > 1)
3082 fr->gid2nblists[GID(egi, egj, ir->opts.ngener)] = 0;
3088 if (bMakeSeparate14Table)
3090 /* generate extra tables with plain Coulomb for 1-4 interactions only */
3091 fr->tab14 = make_tables(fp, oenv, fr, MASTER(cr), tabpfn, rtab,
3092 GMX_MAKETABLES_14ONLY);
3095 /* Read AdResS Thermo Force table if needed */
3096 if (fr->adress_icor == eAdressICThermoForce)
3098 /* old todo replace */
3100 if (ir->adress->n_tf_grps > 0)
3102 make_adress_tf_tables(fp, oenv, fr, ir, tabfn, mtop, box);
3107 /* load the default table */
3108 snew(fr->atf_tabs, 1);
3109 fr->atf_tabs[DEFAULT_TF_TABLE] = make_atf_table(fp, oenv, fr, tabafn, box);
3114 fr->nwall = ir->nwall;
3115 if (ir->nwall && ir->wall_type == ewtTABLE)
3117 make_wall_tables(fp, oenv, ir, tabfn, &mtop->groups, fr);
3122 fcd->bondtab = make_bonded_tables(fp,
3123 F_TABBONDS, F_TABBONDSNC,
3125 fcd->angletab = make_bonded_tables(fp,
3128 fcd->dihtab = make_bonded_tables(fp,
3136 fprintf(debug, "No fcdata or table file name passed, can not read table, can not do bonded interactions\n");
3140 /* QM/MM initialization if requested
3144 fprintf(stderr, "QM/MM calculation requested.\n");
3147 fr->bQMMM = ir->bQMMM;
3148 fr->qr = mk_QMMMrec();
3150 /* Set all the static charge group info */
3151 fr->cginfo_mb = init_cginfo_mb(fp, mtop, fr, bNoSolvOpt,
3153 &fr->bExcl_IntraCGAll_InterCGNone);
3154 if (DOMAINDECOMP(cr))
3160 fr->cginfo = cginfo_expand(mtop->nmolblock, fr->cginfo_mb);
3163 if (!DOMAINDECOMP(cr))
3165 forcerec_set_ranges(fr, ncg_mtop(mtop), ncg_mtop(mtop),
3166 mtop->natoms, mtop->natoms, mtop->natoms);
3169 fr->print_force = print_force;
3172 /* coarse load balancing vars */
3177 /* Initialize neighbor search */
3178 init_ns(fp, cr, &fr->ns, fr, mtop);
3180 if (cr->duty & DUTY_PP)
3182 gmx_nonbonded_setup(fr, bGenericKernelOnly);
3186 gmx_setup_adress_kernels(fp,bGenericKernelOnly);
3191 /* Initialize the thread working data for bonded interactions */
3192 init_forcerec_f_threads(fr, mtop->groups.grps[egcENER].nr);
3194 snew(fr->excl_load, fr->nthreads+1);
3196 if (fr->cutoff_scheme == ecutsVERLET)
3198 if (ir->rcoulomb != ir->rvdw)
3200 gmx_fatal(FARGS, "With Verlet lists rcoulomb and rvdw should be identical");
3203 init_nb_verlet(fp, &fr->nbv, bFEP_NonBonded, ir, fr, cr, nbpu_opt);
3206 /* fr->ic is used both by verlet and group kernels (to some extent) now */
3207 init_interaction_const(fp, cr, &fr->ic, fr, rtab);
3209 if (ir->eDispCorr != edispcNO)
3211 calc_enervirdiff(fp, ir->eDispCorr, fr);
3215 #define pr_real(fp, r) fprintf(fp, "%s: %e\n",#r, r)
3216 #define pr_int(fp, i) fprintf((fp), "%s: %d\n",#i, i)
3217 #define pr_bool(fp, b) fprintf((fp), "%s: %s\n",#b, bool_names[b])
3219 void pr_forcerec(FILE *fp, t_forcerec *fr)
3223 pr_real(fp, fr->rlist);
3224 pr_real(fp, fr->rcoulomb);
3225 pr_real(fp, fr->fudgeQQ);
3226 pr_bool(fp, fr->bGrid);
3227 pr_bool(fp, fr->bTwinRange);
3228 /*pr_int(fp,fr->cg0);
3229 pr_int(fp,fr->hcg);*/
3230 for (i = 0; i < fr->nnblists; i++)
3232 pr_int(fp, fr->nblists[i].table_elec_vdw.n);
3234 pr_real(fp, fr->rcoulomb_switch);
3235 pr_real(fp, fr->rcoulomb);
3240 void forcerec_set_excl_load(t_forcerec *fr,
3241 const gmx_localtop_t *top)
3244 int t, i, j, ntot, n, ntarget;
3246 ind = top->excls.index;
3250 for (i = 0; i < top->excls.nr; i++)
3252 for (j = ind[i]; j < ind[i+1]; j++)
3261 fr->excl_load[0] = 0;
3264 for (t = 1; t <= fr->nthreads; t++)
3266 ntarget = (ntot*t)/fr->nthreads;
3267 while (i < top->excls.nr && n < ntarget)
3269 for (j = ind[i]; j < ind[i+1]; j++)
3278 fr->excl_load[t] = i;