1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
11 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
12 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
13 * Copyright (c) 2001-2004, The GROMACS development team,
14 * check out http://www.gromacs.org for more information.
16 * This program is free software; you can redistribute it and/or
17 * modify it under the terms of the GNU General Public License
18 * as published by the Free Software Foundation; either version 2
19 * of the License, or (at your option) any later version.
21 * If you want to redistribute modifications, please consider that
22 * scientific software is very special. Version control is crucial -
23 * bugs must be traceable. We will be happy to consider code for
24 * inclusion in the official distribution, but derived work must not
25 * be called official GROMACS. Details are found in the README & COPYING
26 * files - if they are missing, get the official version at www.gromacs.org.
28 * To help us fund GROMACS development, we humbly ask that you cite
29 * the papers on the package - you can find them in the top README file.
31 * For more info, check our website at http://www.gromacs.org
34 * GROwing Monsters And Cloning Shrimps
50 #include "gmx_fatal.h"
51 #include "gmx_fatal_collective.h"
55 #include "nonbonded.h"
64 #include "md_support.h"
65 #include "md_logging.h"
70 #include "mtop_util.h"
71 #include "nbnxn_search.h"
72 #include "nbnxn_atomdata.h"
73 #include "nbnxn_consts.h"
75 #include "gmx_omp_nthreads.h"
76 #include "gmx_detect_hardware.h"
79 /* MSVC definition for __cpuid() */
83 #include "types/nbnxn_cuda_types_ext.h"
84 #include "gpu_utils.h"
85 #include "nbnxn_cuda_data_mgmt.h"
86 #include "pmalloc_cuda.h"
88 t_forcerec *mk_forcerec(void)
98 static void pr_nbfp(FILE *fp, real *nbfp, gmx_bool bBHAM, int atnr)
102 for (i = 0; (i < atnr); i++)
104 for (j = 0; (j < atnr); j++)
106 fprintf(fp, "%2d - %2d", i, j);
109 fprintf(fp, " a=%10g, b=%10g, c=%10g\n", BHAMA(nbfp, atnr, i, j),
110 BHAMB(nbfp, atnr, i, j), BHAMC(nbfp, atnr, i, j)/6.0);
114 fprintf(fp, " c6=%10g, c12=%10g\n", C6(nbfp, atnr, i, j)/6.0,
115 C12(nbfp, atnr, i, j)/12.0);
122 static real *mk_nbfp(const gmx_ffparams_t *idef, gmx_bool bBHAM)
130 snew(nbfp, 3*atnr*atnr);
131 for (i = k = 0; (i < atnr); i++)
133 for (j = 0; (j < atnr); j++, k++)
135 BHAMA(nbfp, atnr, i, j) = idef->iparams[k].bham.a;
136 BHAMB(nbfp, atnr, i, j) = idef->iparams[k].bham.b;
137 /* nbfp now includes the 6.0 derivative prefactor */
138 BHAMC(nbfp, atnr, i, j) = idef->iparams[k].bham.c*6.0;
144 snew(nbfp, 2*atnr*atnr);
145 for (i = k = 0; (i < atnr); i++)
147 for (j = 0; (j < atnr); j++, k++)
149 /* nbfp now includes the 6.0/12.0 derivative prefactors */
150 C6(nbfp, atnr, i, j) = idef->iparams[k].lj.c6*6.0;
151 C12(nbfp, atnr, i, j) = idef->iparams[k].lj.c12*12.0;
159 /* This routine sets fr->solvent_opt to the most common solvent in the
160 * system, e.g. esolSPC or esolTIP4P. It will also mark each charge group in
161 * the fr->solvent_type array with the correct type (or esolNO).
163 * Charge groups that fulfill the conditions but are not identical to the
164 * most common one will be marked as esolNO in the solvent_type array.
166 * TIP3p is identical to SPC for these purposes, so we call it
167 * SPC in the arrays (Apologies to Bill Jorgensen ;-)
169 * NOTE: QM particle should not
170 * become an optimized solvent. Not even if there is only one charge
180 } solvent_parameters_t;
183 check_solvent_cg(const gmx_moltype_t *molt,
186 const unsigned char *qm_grpnr,
187 const t_grps *qm_grps,
189 int *n_solvent_parameters,
190 solvent_parameters_t **solvent_parameters_p,
194 const t_blocka * excl;
205 solvent_parameters_t *solvent_parameters;
207 /* We use a list with parameters for each solvent type.
208 * Every time we discover a new molecule that fulfills the basic
209 * conditions for a solvent we compare with the previous entries
210 * in these lists. If the parameters are the same we just increment
211 * the counter for that type, and otherwise we create a new type
212 * based on the current molecule.
214 * Once we've finished going through all molecules we check which
215 * solvent is most common, and mark all those molecules while we
216 * clear the flag on all others.
219 solvent_parameters = *solvent_parameters_p;
221 /* Mark the cg first as non optimized */
224 /* Check if this cg has no exclusions with atoms in other charge groups
225 * and all atoms inside the charge group excluded.
226 * We only have 3 or 4 atom solvent loops.
228 if (GET_CGINFO_EXCL_INTER(cginfo) ||
229 !GET_CGINFO_EXCL_INTRA(cginfo))
234 /* Get the indices of the first atom in this charge group */
235 j0 = molt->cgs.index[cg0];
236 j1 = molt->cgs.index[cg0+1];
238 /* Number of atoms in our molecule */
244 "Moltype '%s': there are %d atoms in this charge group\n",
248 /* Check if it could be an SPC (3 atoms) or TIP4p (4) water,
251 if (nj < 3 || nj > 4)
256 /* Check if we are doing QM on this group */
258 if (qm_grpnr != NULL)
260 for (j = j0; j < j1 && !qm; j++)
262 qm = (qm_grpnr[j] < qm_grps->nr - 1);
265 /* Cannot use solvent optimization with QM */
271 atom = molt->atoms.atom;
273 /* Still looks like a solvent, time to check parameters */
275 /* If it is perturbed (free energy) we can't use the solvent loops,
276 * so then we just skip to the next molecule.
280 for (j = j0; j < j1 && !perturbed; j++)
282 perturbed = PERTURBED(atom[j]);
290 /* Now it's only a question if the VdW and charge parameters
291 * are OK. Before doing the check we compare and see if they are
292 * identical to a possible previous solvent type.
293 * First we assign the current types and charges.
295 for (j = 0; j < nj; j++)
297 tmp_vdwtype[j] = atom[j0+j].type;
298 tmp_charge[j] = atom[j0+j].q;
301 /* Does it match any previous solvent type? */
302 for (k = 0; k < *n_solvent_parameters; k++)
307 /* We can only match SPC with 3 atoms and TIP4p with 4 atoms */
308 if ( (solvent_parameters[k].model == esolSPC && nj != 3) ||
309 (solvent_parameters[k].model == esolTIP4P && nj != 4) )
314 /* Check that types & charges match for all atoms in molecule */
315 for (j = 0; j < nj && match == TRUE; j++)
317 if (tmp_vdwtype[j] != solvent_parameters[k].vdwtype[j])
321 if (tmp_charge[j] != solvent_parameters[k].charge[j])
328 /* Congratulations! We have a matched solvent.
329 * Flag it with this type for later processing.
332 solvent_parameters[k].count += nmol;
334 /* We are done with this charge group */
339 /* If we get here, we have a tentative new solvent type.
340 * Before we add it we must check that it fulfills the requirements
341 * of the solvent optimized loops. First determine which atoms have
344 for (j = 0; j < nj; j++)
347 tjA = tmp_vdwtype[j];
349 /* Go through all other tpes and see if any have non-zero
350 * VdW parameters when combined with this one.
352 for (k = 0; k < fr->ntype && (has_vdw[j] == FALSE); k++)
354 /* We already checked that the atoms weren't perturbed,
355 * so we only need to check state A now.
359 has_vdw[j] = (has_vdw[j] ||
360 (BHAMA(fr->nbfp, fr->ntype, tjA, k) != 0.0) ||
361 (BHAMB(fr->nbfp, fr->ntype, tjA, k) != 0.0) ||
362 (BHAMC(fr->nbfp, fr->ntype, tjA, k) != 0.0));
367 has_vdw[j] = (has_vdw[j] ||
368 (C6(fr->nbfp, fr->ntype, tjA, k) != 0.0) ||
369 (C12(fr->nbfp, fr->ntype, tjA, k) != 0.0));
374 /* Now we know all we need to make the final check and assignment. */
378 * For this we require thatn all atoms have charge,
379 * the charges on atom 2 & 3 should be the same, and only
380 * atom 1 might have VdW.
382 if (has_vdw[1] == FALSE &&
383 has_vdw[2] == FALSE &&
384 tmp_charge[0] != 0 &&
385 tmp_charge[1] != 0 &&
386 tmp_charge[2] == tmp_charge[1])
388 srenew(solvent_parameters, *n_solvent_parameters+1);
389 solvent_parameters[*n_solvent_parameters].model = esolSPC;
390 solvent_parameters[*n_solvent_parameters].count = nmol;
391 for (k = 0; k < 3; k++)
393 solvent_parameters[*n_solvent_parameters].vdwtype[k] = tmp_vdwtype[k];
394 solvent_parameters[*n_solvent_parameters].charge[k] = tmp_charge[k];
397 *cg_sp = *n_solvent_parameters;
398 (*n_solvent_parameters)++;
403 /* Or could it be a TIP4P?
404 * For this we require thatn atoms 2,3,4 have charge, but not atom 1.
405 * Only atom 1 mght have VdW.
407 if (has_vdw[1] == FALSE &&
408 has_vdw[2] == FALSE &&
409 has_vdw[3] == FALSE &&
410 tmp_charge[0] == 0 &&
411 tmp_charge[1] != 0 &&
412 tmp_charge[2] == tmp_charge[1] &&
415 srenew(solvent_parameters, *n_solvent_parameters+1);
416 solvent_parameters[*n_solvent_parameters].model = esolTIP4P;
417 solvent_parameters[*n_solvent_parameters].count = nmol;
418 for (k = 0; k < 4; k++)
420 solvent_parameters[*n_solvent_parameters].vdwtype[k] = tmp_vdwtype[k];
421 solvent_parameters[*n_solvent_parameters].charge[k] = tmp_charge[k];
424 *cg_sp = *n_solvent_parameters;
425 (*n_solvent_parameters)++;
429 *solvent_parameters_p = solvent_parameters;
433 check_solvent(FILE * fp,
434 const gmx_mtop_t * mtop,
436 cginfo_mb_t *cginfo_mb)
439 const t_block * mols;
440 const gmx_moltype_t *molt;
441 int mb, mol, cg_mol, at_offset, cg_offset, am, cgm, i, nmol_ch, nmol;
442 int n_solvent_parameters;
443 solvent_parameters_t *solvent_parameters;
449 fprintf(debug, "Going to determine what solvent types we have.\n");
454 n_solvent_parameters = 0;
455 solvent_parameters = NULL;
456 /* Allocate temporary array for solvent type */
457 snew(cg_sp, mtop->nmolblock);
461 for (mb = 0; mb < mtop->nmolblock; mb++)
463 molt = &mtop->moltype[mtop->molblock[mb].type];
465 /* Here we have to loop over all individual molecules
466 * because we need to check for QMMM particles.
468 snew(cg_sp[mb], cginfo_mb[mb].cg_mod);
469 nmol_ch = cginfo_mb[mb].cg_mod/cgs->nr;
470 nmol = mtop->molblock[mb].nmol/nmol_ch;
471 for (mol = 0; mol < nmol_ch; mol++)
474 am = mol*cgs->index[cgs->nr];
475 for (cg_mol = 0; cg_mol < cgs->nr; cg_mol++)
477 check_solvent_cg(molt, cg_mol, nmol,
478 mtop->groups.grpnr[egcQMMM] ?
479 mtop->groups.grpnr[egcQMMM]+at_offset+am : 0,
480 &mtop->groups.grps[egcQMMM],
482 &n_solvent_parameters, &solvent_parameters,
483 cginfo_mb[mb].cginfo[cgm+cg_mol],
484 &cg_sp[mb][cgm+cg_mol]);
487 cg_offset += cgs->nr;
488 at_offset += cgs->index[cgs->nr];
491 /* Puh! We finished going through all charge groups.
492 * Now find the most common solvent model.
495 /* Most common solvent this far */
497 for (i = 0; i < n_solvent_parameters; i++)
500 solvent_parameters[i].count > solvent_parameters[bestsp].count)
508 bestsol = solvent_parameters[bestsp].model;
515 #ifdef DISABLE_WATER_NLIST
520 for (mb = 0; mb < mtop->nmolblock; mb++)
522 cgs = &mtop->moltype[mtop->molblock[mb].type].cgs;
523 nmol = (mtop->molblock[mb].nmol*cgs->nr)/cginfo_mb[mb].cg_mod;
524 for (i = 0; i < cginfo_mb[mb].cg_mod; i++)
526 if (cg_sp[mb][i] == bestsp)
528 SET_CGINFO_SOLOPT(cginfo_mb[mb].cginfo[i], bestsol);
533 SET_CGINFO_SOLOPT(cginfo_mb[mb].cginfo[i], esolNO);
540 if (bestsol != esolNO && fp != NULL)
542 fprintf(fp, "\nEnabling %s-like water optimization for %d molecules.\n\n",
544 solvent_parameters[bestsp].count);
547 sfree(solvent_parameters);
548 fr->solvent_opt = bestsol;
552 acNONE = 0, acCONSTRAINT, acSETTLE
555 static cginfo_mb_t *init_cginfo_mb(FILE *fplog, const gmx_mtop_t *mtop,
556 t_forcerec *fr, gmx_bool bNoSolvOpt,
557 gmx_bool *bExcl_IntraCGAll_InterCGNone)
560 const t_blocka *excl;
561 const gmx_moltype_t *molt;
562 const gmx_molblock_t *molb;
563 cginfo_mb_t *cginfo_mb;
566 int cg_offset, a_offset, cgm, am;
567 int mb, m, ncg_tot, cg, a0, a1, gid, ai, j, aj, excl_nalloc;
571 gmx_bool bId, *bExcl, bExclIntraAll, bExclInter, bHaveVDW, bHaveQ;
573 ncg_tot = ncg_mtop(mtop);
574 snew(cginfo_mb, mtop->nmolblock);
576 snew(type_VDW, fr->ntype);
577 for (ai = 0; ai < fr->ntype; ai++)
579 type_VDW[ai] = FALSE;
580 for (j = 0; j < fr->ntype; j++)
582 type_VDW[ai] = type_VDW[ai] ||
584 C6(fr->nbfp, fr->ntype, ai, j) != 0 ||
585 C12(fr->nbfp, fr->ntype, ai, j) != 0;
589 *bExcl_IntraCGAll_InterCGNone = TRUE;
592 snew(bExcl, excl_nalloc);
595 for (mb = 0; mb < mtop->nmolblock; mb++)
597 molb = &mtop->molblock[mb];
598 molt = &mtop->moltype[molb->type];
602 /* Check if the cginfo is identical for all molecules in this block.
603 * If so, we only need an array of the size of one molecule.
604 * Otherwise we make an array of #mol times #cgs per molecule.
608 for (m = 0; m < molb->nmol; m++)
610 am = m*cgs->index[cgs->nr];
611 for (cg = 0; cg < cgs->nr; cg++)
614 a1 = cgs->index[cg+1];
615 if (ggrpnr(&mtop->groups, egcENER, a_offset+am+a0) !=
616 ggrpnr(&mtop->groups, egcENER, a_offset +a0))
620 if (mtop->groups.grpnr[egcQMMM] != NULL)
622 for (ai = a0; ai < a1; ai++)
624 if (mtop->groups.grpnr[egcQMMM][a_offset+am+ai] !=
625 mtop->groups.grpnr[egcQMMM][a_offset +ai])
634 cginfo_mb[mb].cg_start = cg_offset;
635 cginfo_mb[mb].cg_end = cg_offset + molb->nmol*cgs->nr;
636 cginfo_mb[mb].cg_mod = (bId ? 1 : molb->nmol)*cgs->nr;
637 snew(cginfo_mb[mb].cginfo, cginfo_mb[mb].cg_mod);
638 cginfo = cginfo_mb[mb].cginfo;
640 /* Set constraints flags for constrained atoms */
641 snew(a_con, molt->atoms.nr);
642 for (ftype = 0; ftype < F_NRE; ftype++)
644 if (interaction_function[ftype].flags & IF_CONSTRAINT)
649 for (ia = 0; ia < molt->ilist[ftype].nr; ia += 1+nral)
653 for (a = 0; a < nral; a++)
655 a_con[molt->ilist[ftype].iatoms[ia+1+a]] =
656 (ftype == F_SETTLE ? acSETTLE : acCONSTRAINT);
662 for (m = 0; m < (bId ? 1 : molb->nmol); m++)
665 am = m*cgs->index[cgs->nr];
666 for (cg = 0; cg < cgs->nr; cg++)
669 a1 = cgs->index[cg+1];
671 /* Store the energy group in cginfo */
672 gid = ggrpnr(&mtop->groups, egcENER, a_offset+am+a0);
673 SET_CGINFO_GID(cginfo[cgm+cg], gid);
675 /* Check the intra/inter charge group exclusions */
676 if (a1-a0 > excl_nalloc)
678 excl_nalloc = a1 - a0;
679 srenew(bExcl, excl_nalloc);
681 /* bExclIntraAll: all intra cg interactions excluded
682 * bExclInter: any inter cg interactions excluded
684 bExclIntraAll = TRUE;
688 for (ai = a0; ai < a1; ai++)
690 /* Check VDW and electrostatic interactions */
691 bHaveVDW = bHaveVDW || (type_VDW[molt->atoms.atom[ai].type] ||
692 type_VDW[molt->atoms.atom[ai].typeB]);
693 bHaveQ = bHaveQ || (molt->atoms.atom[ai].q != 0 ||
694 molt->atoms.atom[ai].qB != 0);
696 /* Clear the exclusion list for atom ai */
697 for (aj = a0; aj < a1; aj++)
699 bExcl[aj-a0] = FALSE;
701 /* Loop over all the exclusions of atom ai */
702 for (j = excl->index[ai]; j < excl->index[ai+1]; j++)
705 if (aj < a0 || aj >= a1)
714 /* Check if ai excludes a0 to a1 */
715 for (aj = a0; aj < a1; aj++)
719 bExclIntraAll = FALSE;
726 SET_CGINFO_CONSTR(cginfo[cgm+cg]);
729 SET_CGINFO_SETTLE(cginfo[cgm+cg]);
737 SET_CGINFO_EXCL_INTRA(cginfo[cgm+cg]);
741 SET_CGINFO_EXCL_INTER(cginfo[cgm+cg]);
743 if (a1 - a0 > MAX_CHARGEGROUP_SIZE)
745 /* The size in cginfo is currently only read with DD */
746 gmx_fatal(FARGS, "A charge group has size %d which is larger than the limit of %d atoms", a1-a0, MAX_CHARGEGROUP_SIZE);
750 SET_CGINFO_HAS_VDW(cginfo[cgm+cg]);
754 SET_CGINFO_HAS_Q(cginfo[cgm+cg]);
756 /* Store the charge group size */
757 SET_CGINFO_NATOMS(cginfo[cgm+cg], a1-a0);
759 if (!bExclIntraAll || bExclInter)
761 *bExcl_IntraCGAll_InterCGNone = FALSE;
768 cg_offset += molb->nmol*cgs->nr;
769 a_offset += molb->nmol*cgs->index[cgs->nr];
773 /* the solvent optimizer is called after the QM is initialized,
774 * because we don't want to have the QM subsystemto become an
778 check_solvent(fplog, mtop, fr, cginfo_mb);
780 if (getenv("GMX_NO_SOLV_OPT"))
784 fprintf(fplog, "Found environment variable GMX_NO_SOLV_OPT.\n"
785 "Disabling all solvent optimization\n");
787 fr->solvent_opt = esolNO;
791 fr->solvent_opt = esolNO;
793 if (!fr->solvent_opt)
795 for (mb = 0; mb < mtop->nmolblock; mb++)
797 for (cg = 0; cg < cginfo_mb[mb].cg_mod; cg++)
799 SET_CGINFO_SOLOPT(cginfo_mb[mb].cginfo[cg], esolNO);
807 static int *cginfo_expand(int nmb, cginfo_mb_t *cgi_mb)
812 ncg = cgi_mb[nmb-1].cg_end;
815 for (cg = 0; cg < ncg; cg++)
817 while (cg >= cgi_mb[mb].cg_end)
822 cgi_mb[mb].cginfo[(cg - cgi_mb[mb].cg_start) % cgi_mb[mb].cg_mod];
828 static void set_chargesum(FILE *log, t_forcerec *fr, const gmx_mtop_t *mtop)
830 double qsum, q2sum, q;
832 const t_atoms *atoms;
836 for (mb = 0; mb < mtop->nmolblock; mb++)
838 nmol = mtop->molblock[mb].nmol;
839 atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
840 for (i = 0; i < atoms->nr; i++)
842 q = atoms->atom[i].q;
848 fr->q2sum[0] = q2sum;
849 if (fr->efep != efepNO)
853 for (mb = 0; mb < mtop->nmolblock; mb++)
855 nmol = mtop->molblock[mb].nmol;
856 atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
857 for (i = 0; i < atoms->nr; i++)
859 q = atoms->atom[i].qB;
864 fr->q2sum[1] = q2sum;
869 fr->qsum[1] = fr->qsum[0];
870 fr->q2sum[1] = fr->q2sum[0];
874 if (fr->efep == efepNO)
876 fprintf(log, "System total charge: %.3f\n", fr->qsum[0]);
880 fprintf(log, "System total charge, top. A: %.3f top. B: %.3f\n",
881 fr->qsum[0], fr->qsum[1]);
886 void update_forcerec(t_forcerec *fr, matrix box)
888 if (fr->eeltype == eelGRF)
890 calc_rffac(NULL, fr->eeltype, fr->epsilon_r, fr->epsilon_rf,
891 fr->rcoulomb, fr->temp, fr->zsquare, box,
892 &fr->kappa, &fr->k_rf, &fr->c_rf);
896 void set_avcsixtwelve(FILE *fplog, t_forcerec *fr, const gmx_mtop_t *mtop)
898 const t_atoms *atoms, *atoms_tpi;
899 const t_blocka *excl;
900 int mb, nmol, nmolc, i, j, tpi, tpj, j1, j2, k, n, nexcl, q;
901 #if (defined SIZEOF_LONG_LONG_INT) && (SIZEOF_LONG_LONG_INT >= 8)
902 long long int npair, npair_ij, tmpi, tmpj;
904 double npair, npair_ij, tmpi, tmpj;
906 double csix, ctwelve;
915 for (q = 0; q < (fr->efep == efepNO ? 1 : 2); q++)
923 /* Count the types so we avoid natoms^2 operations */
924 snew(typecount, ntp);
925 for (mb = 0; mb < mtop->nmolblock; mb++)
927 nmol = mtop->molblock[mb].nmol;
928 atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
929 for (i = 0; i < atoms->nr; i++)
933 tpi = atoms->atom[i].type;
937 tpi = atoms->atom[i].typeB;
939 typecount[tpi] += nmol;
942 for (tpi = 0; tpi < ntp; tpi++)
944 for (tpj = tpi; tpj < ntp; tpj++)
946 tmpi = typecount[tpi];
947 tmpj = typecount[tpj];
950 npair_ij = tmpi*tmpj;
954 npair_ij = tmpi*(tmpi - 1)/2;
958 /* nbfp now includes the 6.0 derivative prefactor */
959 csix += npair_ij*BHAMC(nbfp, ntp, tpi, tpj)/6.0;
963 /* nbfp now includes the 6.0/12.0 derivative prefactors */
964 csix += npair_ij* C6(nbfp, ntp, tpi, tpj)/6.0;
965 ctwelve += npair_ij* C12(nbfp, ntp, tpi, tpj)/12.0;
971 /* Subtract the excluded pairs.
972 * The main reason for substracting exclusions is that in some cases
973 * some combinations might never occur and the parameters could have
974 * any value. These unused values should not influence the dispersion
977 for (mb = 0; mb < mtop->nmolblock; mb++)
979 nmol = mtop->molblock[mb].nmol;
980 atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
981 excl = &mtop->moltype[mtop->molblock[mb].type].excls;
982 for (i = 0; (i < atoms->nr); i++)
986 tpi = atoms->atom[i].type;
990 tpi = atoms->atom[i].typeB;
993 j2 = excl->index[i+1];
994 for (j = j1; j < j2; j++)
1001 tpj = atoms->atom[k].type;
1005 tpj = atoms->atom[k].typeB;
1009 /* nbfp now includes the 6.0 derivative prefactor */
1010 csix -= nmol*BHAMC(nbfp, ntp, tpi, tpj)/6.0;
1014 /* nbfp now includes the 6.0/12.0 derivative prefactors */
1015 csix -= nmol*C6 (nbfp, ntp, tpi, tpj)/6.0;
1016 ctwelve -= nmol*C12(nbfp, ntp, tpi, tpj)/12.0;
1026 /* Only correct for the interaction of the test particle
1027 * with the rest of the system.
1030 &mtop->moltype[mtop->molblock[mtop->nmolblock-1].type].atoms;
1033 for (mb = 0; mb < mtop->nmolblock; mb++)
1035 nmol = mtop->molblock[mb].nmol;
1036 atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
1037 for (j = 0; j < atoms->nr; j++)
1040 /* Remove the interaction of the test charge group
1043 if (mb == mtop->nmolblock-1)
1047 if (mb == 0 && nmol == 1)
1049 gmx_fatal(FARGS, "Old format tpr with TPI, please generate a new tpr file");
1054 tpj = atoms->atom[j].type;
1058 tpj = atoms->atom[j].typeB;
1060 for (i = 0; i < fr->n_tpi; i++)
1064 tpi = atoms_tpi->atom[i].type;
1068 tpi = atoms_tpi->atom[i].typeB;
1072 /* nbfp now includes the 6.0 derivative prefactor */
1073 csix += nmolc*BHAMC(nbfp, ntp, tpi, tpj)/6.0;
1077 /* nbfp now includes the 6.0/12.0 derivative prefactors */
1078 csix += nmolc*C6 (nbfp, ntp, tpi, tpj)/6.0;
1079 ctwelve += nmolc*C12(nbfp, ntp, tpi, tpj)/12.0;
1086 if (npair - nexcl <= 0 && fplog)
1088 fprintf(fplog, "\nWARNING: There are no atom pairs for dispersion correction\n\n");
1094 csix /= npair - nexcl;
1095 ctwelve /= npair - nexcl;
1099 fprintf(debug, "Counted %d exclusions\n", nexcl);
1100 fprintf(debug, "Average C6 parameter is: %10g\n", (double)csix);
1101 fprintf(debug, "Average C12 parameter is: %10g\n", (double)ctwelve);
1103 fr->avcsix[q] = csix;
1104 fr->avctwelve[q] = ctwelve;
1108 if (fr->eDispCorr == edispcAllEner ||
1109 fr->eDispCorr == edispcAllEnerPres)
1111 fprintf(fplog, "Long Range LJ corr.: <C6> %10.4e, <C12> %10.4e\n",
1112 fr->avcsix[0], fr->avctwelve[0]);
1116 fprintf(fplog, "Long Range LJ corr.: <C6> %10.4e\n", fr->avcsix[0]);
1122 static void set_bham_b_max(FILE *fplog, t_forcerec *fr,
1123 const gmx_mtop_t *mtop)
1125 const t_atoms *at1, *at2;
1126 int mt1, mt2, i, j, tpi, tpj, ntypes;
1132 fprintf(fplog, "Determining largest Buckingham b parameter for table\n");
1139 for (mt1 = 0; mt1 < mtop->nmoltype; mt1++)
1141 at1 = &mtop->moltype[mt1].atoms;
1142 for (i = 0; (i < at1->nr); i++)
1144 tpi = at1->atom[i].type;
1147 gmx_fatal(FARGS, "Atomtype[%d] = %d, maximum = %d", i, tpi, ntypes);
1150 for (mt2 = mt1; mt2 < mtop->nmoltype; mt2++)
1152 at2 = &mtop->moltype[mt2].atoms;
1153 for (j = 0; (j < at2->nr); j++)
1155 tpj = at2->atom[j].type;
1158 gmx_fatal(FARGS, "Atomtype[%d] = %d, maximum = %d", j, tpj, ntypes);
1160 b = BHAMB(nbfp, ntypes, tpi, tpj);
1161 if (b > fr->bham_b_max)
1165 if ((b < bmin) || (bmin == -1))
1175 fprintf(fplog, "Buckingham b parameters, min: %g, max: %g\n",
1176 bmin, fr->bham_b_max);
1180 static void make_nbf_tables(FILE *fp, const output_env_t oenv,
1181 t_forcerec *fr, real rtab,
1182 const t_commrec *cr,
1183 const char *tabfn, char *eg1, char *eg2,
1193 fprintf(debug, "No table file name passed, can not read table, can not do non-bonded interactions\n");
1198 sprintf(buf, "%s", tabfn);
1201 /* Append the two energy group names */
1202 sprintf(buf + strlen(tabfn) - strlen(ftp2ext(efXVG)) - 1, "_%s_%s.%s",
1203 eg1, eg2, ftp2ext(efXVG));
1205 nbl->table_elec_vdw = make_tables(fp, oenv, fr, MASTER(cr), buf, rtab, 0);
1206 /* Copy the contents of the table to separate coulomb and LJ tables too,
1207 * to improve cache performance.
1209 /* For performance reasons we want
1210 * the table data to be aligned to 16-byte. The pointers could be freed
1211 * but currently aren't.
1213 nbl->table_elec.interaction = GMX_TABLE_INTERACTION_ELEC;
1214 nbl->table_elec.format = nbl->table_elec_vdw.format;
1215 nbl->table_elec.r = nbl->table_elec_vdw.r;
1216 nbl->table_elec.n = nbl->table_elec_vdw.n;
1217 nbl->table_elec.scale = nbl->table_elec_vdw.scale;
1218 nbl->table_elec.scale_exp = nbl->table_elec_vdw.scale_exp;
1219 nbl->table_elec.formatsize = nbl->table_elec_vdw.formatsize;
1220 nbl->table_elec.ninteractions = 1;
1221 nbl->table_elec.stride = nbl->table_elec.formatsize * nbl->table_elec.ninteractions;
1222 snew_aligned(nbl->table_elec.data, nbl->table_elec.stride*(nbl->table_elec.n+1), 32);
1224 nbl->table_vdw.interaction = GMX_TABLE_INTERACTION_VDWREP_VDWDISP;
1225 nbl->table_vdw.format = nbl->table_elec_vdw.format;
1226 nbl->table_vdw.r = nbl->table_elec_vdw.r;
1227 nbl->table_vdw.n = nbl->table_elec_vdw.n;
1228 nbl->table_vdw.scale = nbl->table_elec_vdw.scale;
1229 nbl->table_vdw.scale_exp = nbl->table_elec_vdw.scale_exp;
1230 nbl->table_vdw.formatsize = nbl->table_elec_vdw.formatsize;
1231 nbl->table_vdw.ninteractions = 2;
1232 nbl->table_vdw.stride = nbl->table_vdw.formatsize * nbl->table_vdw.ninteractions;
1233 snew_aligned(nbl->table_vdw.data, nbl->table_vdw.stride*(nbl->table_vdw.n+1), 32);
1235 for (i = 0; i <= nbl->table_elec_vdw.n; i++)
1237 for (j = 0; j < 4; j++)
1239 nbl->table_elec.data[4*i+j] = nbl->table_elec_vdw.data[12*i+j];
1241 for (j = 0; j < 8; j++)
1243 nbl->table_vdw.data[8*i+j] = nbl->table_elec_vdw.data[12*i+4+j];
1248 static void count_tables(int ftype1, int ftype2, const gmx_mtop_t *mtop,
1249 int *ncount, int **count)
1251 const gmx_moltype_t *molt;
1253 int mt, ftype, stride, i, j, tabnr;
1255 for (mt = 0; mt < mtop->nmoltype; mt++)
1257 molt = &mtop->moltype[mt];
1258 for (ftype = 0; ftype < F_NRE; ftype++)
1260 if (ftype == ftype1 || ftype == ftype2)
1262 il = &molt->ilist[ftype];
1263 stride = 1 + NRAL(ftype);
1264 for (i = 0; i < il->nr; i += stride)
1266 tabnr = mtop->ffparams.iparams[il->iatoms[i]].tab.table;
1269 gmx_fatal(FARGS, "A bonded table number is smaller than 0: %d\n", tabnr);
1271 if (tabnr >= *ncount)
1273 srenew(*count, tabnr+1);
1274 for (j = *ncount; j < tabnr+1; j++)
1287 static bondedtable_t *make_bonded_tables(FILE *fplog,
1288 int ftype1, int ftype2,
1289 const gmx_mtop_t *mtop,
1290 const char *basefn, const char *tabext)
1292 int i, ncount, *count;
1300 count_tables(ftype1, ftype2, mtop, &ncount, &count);
1305 for (i = 0; i < ncount; i++)
1309 sprintf(tabfn, "%s", basefn);
1310 sprintf(tabfn + strlen(basefn) - strlen(ftp2ext(efXVG)) - 1, "_%s%d.%s",
1311 tabext, i, ftp2ext(efXVG));
1312 tab[i] = make_bonded_table(fplog, tabfn, NRAL(ftype1)-2);
1321 void forcerec_set_ranges(t_forcerec *fr,
1322 int ncg_home, int ncg_force,
1324 int natoms_force_constr, int natoms_f_novirsum)
1329 /* fr->ncg_force is unused in the standard code,
1330 * but it can be useful for modified code dealing with charge groups.
1332 fr->ncg_force = ncg_force;
1333 fr->natoms_force = natoms_force;
1334 fr->natoms_force_constr = natoms_force_constr;
1336 if (fr->natoms_force_constr > fr->nalloc_force)
1338 fr->nalloc_force = over_alloc_dd(fr->natoms_force_constr);
1342 srenew(fr->f_twin, fr->nalloc_force);
1346 if (fr->bF_NoVirSum)
1348 fr->f_novirsum_n = natoms_f_novirsum;
1349 if (fr->f_novirsum_n > fr->f_novirsum_nalloc)
1351 fr->f_novirsum_nalloc = over_alloc_dd(fr->f_novirsum_n);
1352 srenew(fr->f_novirsum_alloc, fr->f_novirsum_nalloc);
1357 fr->f_novirsum_n = 0;
1361 static real cutoff_inf(real cutoff)
1365 cutoff = GMX_CUTOFF_INF;
1371 static void make_adress_tf_tables(FILE *fp, const output_env_t oenv,
1372 t_forcerec *fr, const t_inputrec *ir,
1373 const char *tabfn, const gmx_mtop_t *mtop,
1381 gmx_fatal(FARGS, "No thermoforce table file given. Use -tabletf to specify a file\n");
1385 snew(fr->atf_tabs, ir->adress->n_tf_grps);
1387 sprintf(buf, "%s", tabfn);
1388 for (i = 0; i < ir->adress->n_tf_grps; i++)
1390 j = ir->adress->tf_table_index[i]; /* get energy group index */
1391 sprintf(buf + strlen(tabfn) - strlen(ftp2ext(efXVG)) - 1, "tf_%s.%s",
1392 *(mtop->groups.grpname[mtop->groups.grps[egcENER].nm_ind[j]]), ftp2ext(efXVG));
1395 fprintf(fp, "loading tf table for energygrp index %d from %s\n", ir->adress->tf_table_index[i], buf);
1397 fr->atf_tabs[i] = make_atf_table(fp, oenv, fr, buf, box);
1402 gmx_bool can_use_allvsall(const t_inputrec *ir, gmx_bool bPrintNote, t_commrec *cr, FILE *fp)
1409 ir->rcoulomb == 0 &&
1411 ir->ePBC == epbcNONE &&
1412 ir->vdwtype == evdwCUT &&
1413 ir->coulombtype == eelCUT &&
1414 ir->efep == efepNO &&
1415 (ir->implicit_solvent == eisNO ||
1416 (ir->implicit_solvent == eisGBSA && (ir->gb_algorithm == egbSTILL ||
1417 ir->gb_algorithm == egbHCT ||
1418 ir->gb_algorithm == egbOBC))) &&
1419 getenv("GMX_NO_ALLVSALL") == NULL
1422 if (bAllvsAll && ir->opts.ngener > 1)
1424 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";
1430 fprintf(stderr, "\n%s\n", note);
1434 fprintf(fp, "\n%s\n", note);
1440 if (bAllvsAll && fp && MASTER(cr))
1442 fprintf(fp, "\nUsing accelerated all-vs-all kernels.\n\n");
1449 static void init_forcerec_f_threads(t_forcerec *fr, int nenergrp)
1453 /* These thread local data structures are used for bondeds only */
1454 fr->nthreads = gmx_omp_nthreads_get(emntBonded);
1456 if (fr->nthreads > 1)
1458 snew(fr->f_t, fr->nthreads);
1459 /* Thread 0 uses the global force and energy arrays */
1460 for (t = 1; t < fr->nthreads; t++)
1462 fr->f_t[t].f = NULL;
1463 fr->f_t[t].f_nalloc = 0;
1464 snew(fr->f_t[t].fshift, SHIFTS);
1465 fr->f_t[t].grpp.nener = nenergrp*nenergrp;
1466 for (i = 0; i < egNR; i++)
1468 snew(fr->f_t[t].grpp.ener[i], fr->f_t[t].grpp.nener);
1475 static void pick_nbnxn_kernel_cpu(const t_inputrec gmx_unused *ir,
1479 *kernel_type = nbnxnk4x4_PlainC;
1480 *ewald_excl = ewaldexclTable;
1482 #ifdef GMX_NBNXN_SIMD
1484 #ifdef GMX_NBNXN_SIMD_4XN
1485 *kernel_type = nbnxnk4xN_SIMD_4xN;
1487 #ifdef GMX_NBNXN_SIMD_2XNN
1488 /* We expect the 2xNN kernels to be faster in most cases */
1489 *kernel_type = nbnxnk4xN_SIMD_2xNN;
1492 #if defined GMX_NBNXN_SIMD_4XN && defined GMX_X86_AVX_256
1493 if (EEL_RF(ir->coulombtype) || ir->coulombtype == eelCUT)
1495 /* The raw pair rate of the 4x8 kernel is higher than 2x(4+4),
1496 * 10% with HT, 50% without HT, but extra zeros interactions
1497 * can compensate. As we currently don't detect the actual use
1498 * of HT, switch to 4x8 to avoid a potential performance hit.
1500 *kernel_type = nbnxnk4xN_SIMD_4xN;
1503 if (getenv("GMX_NBNXN_SIMD_4XN") != NULL)
1505 #ifdef GMX_NBNXN_SIMD_4XN
1506 *kernel_type = nbnxnk4xN_SIMD_4xN;
1508 gmx_fatal(FARGS, "SIMD 4xN kernels requested, but Gromacs has been compiled without support for these kernels");
1511 if (getenv("GMX_NBNXN_SIMD_2XNN") != NULL)
1513 #ifdef GMX_NBNXN_SIMD_2XNN
1514 *kernel_type = nbnxnk4xN_SIMD_2xNN;
1516 gmx_fatal(FARGS, "SIMD 2x(N+N) kernels requested, but Gromacs has been compiled without support for these kernels");
1520 /* Analytical Ewald exclusion correction is only an option in the
1521 * x86 SIMD kernel. This is faster in single precision
1522 * on Bulldozer and slightly faster on Sandy Bridge.
1524 #if (defined GMX_X86_AVX_128_FMA || defined GMX_X86_AVX_256) && !defined GMX_DOUBLE
1525 *ewald_excl = ewaldexclAnalytical;
1527 if (getenv("GMX_NBNXN_EWALD_TABLE") != NULL)
1529 *ewald_excl = ewaldexclTable;
1531 if (getenv("GMX_NBNXN_EWALD_ANALYTICAL") != NULL)
1533 *ewald_excl = ewaldexclAnalytical;
1537 #endif /* GMX_X86_SSE2 */
1541 const char *lookup_nbnxn_kernel_name(int kernel_type)
1543 const char *returnvalue = NULL;
1544 switch (kernel_type)
1546 case nbnxnkNotSet: returnvalue = "not set"; break;
1547 case nbnxnk4x4_PlainC: returnvalue = "plain C"; break;
1548 #ifndef GMX_NBNXN_SIMD
1549 case nbnxnk4xN_SIMD_4xN: returnvalue = "not available"; break;
1550 case nbnxnk4xN_SIMD_2xNN: returnvalue = "not available"; break;
1553 #if GMX_NBNXN_SIMD_BITWIDTH == 128
1554 /* x86 SIMD intrinsics can be converted to either SSE or AVX depending
1555 * on compiler flags. As we use nearly identical intrinsics, using an AVX
1556 * compiler flag without an AVX macro effectively results in AVX kernels.
1557 * For gcc we check for __AVX__
1558 * At least a check for icc should be added (if there is a macro)
1560 #if !(defined GMX_X86_AVX_128_FMA || defined __AVX__)
1561 #ifndef GMX_X86_SSE4_1
1562 case nbnxnk4xN_SIMD_4xN: returnvalue = "SSE2"; break;
1563 case nbnxnk4xN_SIMD_2xNN: returnvalue = "SSE2"; break;
1565 case nbnxnk4xN_SIMD_4xN: returnvalue = "SSE4.1"; break;
1566 case nbnxnk4xN_SIMD_2xNN: returnvalue = "SSE4.1"; break;
1569 case nbnxnk4xN_SIMD_4xN: returnvalue = "AVX-128"; break;
1570 case nbnxnk4xN_SIMD_2xNN: returnvalue = "AVX-128"; break;
1573 #if GMX_NBNXN_SIMD_BITWIDTH == 256
1574 case nbnxnk4xN_SIMD_4xN: returnvalue = "AVX-256"; break;
1575 case nbnxnk4xN_SIMD_2xNN: returnvalue = "AVX-256"; break;
1577 #else /* not GMX_X86_SSE2 */
1578 case nbnxnk4xN_SIMD_4xN: returnvalue = "SIMD"; break;
1579 case nbnxnk4xN_SIMD_2xNN: returnvalue = "SIMD"; break;
1582 case nbnxnk8x8x8_CUDA: returnvalue = "CUDA"; break;
1583 case nbnxnk8x8x8_PlainC: returnvalue = "plain C"; break;
1587 gmx_fatal(FARGS, "Illegal kernel type selected");
1594 static void pick_nbnxn_kernel(FILE *fp,
1595 const t_commrec *cr,
1596 gmx_bool use_cpu_acceleration,
1598 gmx_bool bEmulateGPU,
1599 const t_inputrec *ir,
1602 gmx_bool bDoNonbonded)
1604 assert(kernel_type);
1606 *kernel_type = nbnxnkNotSet;
1607 *ewald_excl = ewaldexclTable;
1611 *kernel_type = nbnxnk8x8x8_PlainC;
1615 md_print_warn(cr, fp, "Emulating a GPU run on the CPU (slow)");
1620 *kernel_type = nbnxnk8x8x8_CUDA;
1623 if (*kernel_type == nbnxnkNotSet)
1625 if (use_cpu_acceleration)
1627 pick_nbnxn_kernel_cpu(ir, kernel_type, ewald_excl);
1631 *kernel_type = nbnxnk4x4_PlainC;
1635 if (bDoNonbonded && fp != NULL)
1637 fprintf(fp, "\nUsing %s %dx%d non-bonded kernels\n\n",
1638 lookup_nbnxn_kernel_name(*kernel_type),
1639 nbnxn_kernel_pairlist_simple(*kernel_type) ? NBNXN_CPU_CLUSTER_I_SIZE : NBNXN_GPU_CLUSTER_SIZE,
1640 nbnxn_kernel_to_cj_size(*kernel_type));
1644 static void pick_nbnxn_resources(const t_commrec *cr,
1645 const gmx_hw_info_t *hwinfo,
1646 gmx_bool bDoNonbonded,
1648 gmx_bool *bEmulateGPU)
1650 gmx_bool bEmulateGPUEnvVarSet;
1651 char gpu_err_str[STRLEN];
1655 bEmulateGPUEnvVarSet = (getenv("GMX_EMULATE_GPU") != NULL);
1657 /* Run GPU emulation mode if GMX_EMULATE_GPU is defined. Because
1658 * GPUs (currently) only handle non-bonded calculations, we will
1659 * automatically switch to emulation if non-bonded calculations are
1660 * turned off via GMX_NO_NONBONDED - this is the simple and elegant
1661 * way to turn off GPU initialization, data movement, and cleanup.
1663 * GPU emulation can be useful to assess the performance one can expect by
1664 * adding GPU(s) to the machine. The conditional below allows this even
1665 * if mdrun is compiled without GPU acceleration support.
1666 * Note that you should freezing the system as otherwise it will explode.
1668 *bEmulateGPU = (bEmulateGPUEnvVarSet ||
1669 (!bDoNonbonded && hwinfo->bCanUseGPU));
1671 /* Enable GPU mode when GPUs are available or no GPU emulation is requested.
1673 if (hwinfo->bCanUseGPU && !(*bEmulateGPU))
1675 /* Each PP node will use the intra-node id-th device from the
1676 * list of detected/selected GPUs. */
1677 if (!init_gpu(cr->rank_pp_intranode, gpu_err_str, &hwinfo->gpu_info))
1679 /* At this point the init should never fail as we made sure that
1680 * we have all the GPUs we need. If it still does, we'll bail. */
1681 gmx_fatal(FARGS, "On node %d failed to initialize GPU #%d: %s",
1683 get_gpu_device_id(&hwinfo->gpu_info, cr->rank_pp_intranode),
1687 /* Here we actually turn on hardware GPU acceleration */
1692 gmx_bool uses_simple_tables(int cutoff_scheme,
1693 nonbonded_verlet_t *nbv,
1696 gmx_bool bUsesSimpleTables = TRUE;
1699 switch (cutoff_scheme)
1702 bUsesSimpleTables = TRUE;
1705 assert(NULL != nbv && NULL != nbv->grp);
1706 grp_index = (group < 0) ? 0 : (nbv->ngrp - 1);
1707 bUsesSimpleTables = nbnxn_kernel_pairlist_simple(nbv->grp[grp_index].kernel_type);
1710 gmx_incons("unimplemented");
1712 return bUsesSimpleTables;
1715 static void init_ewald_f_table(interaction_const_t *ic,
1716 gmx_bool bUsesSimpleTables,
1721 if (bUsesSimpleTables)
1723 /* With a spacing of 0.0005 we are at the force summation accuracy
1724 * for the SSE kernels for "normal" atomistic simulations.
1726 ic->tabq_scale = ewald_spline3_table_scale(ic->ewaldcoeff,
1729 maxr = (rtab > ic->rcoulomb) ? rtab : ic->rcoulomb;
1730 ic->tabq_size = (int)(maxr*ic->tabq_scale) + 2;
1734 ic->tabq_size = GPU_EWALD_COULOMB_FORCE_TABLE_SIZE;
1735 /* Subtract 2 iso 1 to avoid access out of range due to rounding */
1736 ic->tabq_scale = (ic->tabq_size - 2)/ic->rcoulomb;
1739 sfree_aligned(ic->tabq_coul_FDV0);
1740 sfree_aligned(ic->tabq_coul_F);
1741 sfree_aligned(ic->tabq_coul_V);
1743 /* Create the original table data in FDV0 */
1744 snew_aligned(ic->tabq_coul_FDV0, ic->tabq_size*4, 32);
1745 snew_aligned(ic->tabq_coul_F, ic->tabq_size, 32);
1746 snew_aligned(ic->tabq_coul_V, ic->tabq_size, 32);
1747 table_spline3_fill_ewald_lr(ic->tabq_coul_F, ic->tabq_coul_V, ic->tabq_coul_FDV0,
1748 ic->tabq_size, 1/ic->tabq_scale, ic->ewaldcoeff);
1751 void init_interaction_const_tables(FILE *fp,
1752 interaction_const_t *ic,
1753 gmx_bool bUsesSimpleTables,
1758 if (ic->eeltype == eelEWALD || EEL_PME(ic->eeltype))
1760 init_ewald_f_table(ic, bUsesSimpleTables, rtab);
1764 fprintf(fp, "Initialized non-bonded Ewald correction tables, spacing: %.2e size: %d\n\n",
1765 1/ic->tabq_scale, ic->tabq_size);
1770 void init_interaction_const(FILE *fp,
1771 interaction_const_t **interaction_const,
1772 const t_forcerec *fr,
1775 interaction_const_t *ic;
1776 gmx_bool bUsesSimpleTables = TRUE;
1780 /* Just allocate something so we can free it */
1781 snew_aligned(ic->tabq_coul_FDV0, 16, 32);
1782 snew_aligned(ic->tabq_coul_F, 16, 32);
1783 snew_aligned(ic->tabq_coul_V, 16, 32);
1785 ic->rlist = fr->rlist;
1786 ic->rlistlong = fr->rlistlong;
1789 ic->rvdw = fr->rvdw;
1790 if (fr->vdw_modifier == eintmodPOTSHIFT)
1792 ic->sh_invrc6 = pow(ic->rvdw, -6.0);
1799 /* Electrostatics */
1800 ic->eeltype = fr->eeltype;
1801 ic->rcoulomb = fr->rcoulomb;
1802 ic->epsilon_r = fr->epsilon_r;
1803 ic->epsfac = fr->epsfac;
1806 ic->ewaldcoeff = fr->ewaldcoeff;
1807 if (fr->coulomb_modifier == eintmodPOTSHIFT)
1809 ic->sh_ewald = gmx_erfc(ic->ewaldcoeff*ic->rcoulomb);
1816 /* Reaction-field */
1817 if (EEL_RF(ic->eeltype))
1819 ic->epsilon_rf = fr->epsilon_rf;
1820 ic->k_rf = fr->k_rf;
1821 ic->c_rf = fr->c_rf;
1825 /* For plain cut-off we might use the reaction-field kernels */
1826 ic->epsilon_rf = ic->epsilon_r;
1828 if (fr->coulomb_modifier == eintmodPOTSHIFT)
1830 ic->c_rf = 1/ic->rcoulomb;
1840 fprintf(fp, "Potential shift: LJ r^-12: %.3f r^-6 %.3f",
1841 sqr(ic->sh_invrc6), ic->sh_invrc6);
1842 if (ic->eeltype == eelCUT)
1844 fprintf(fp, ", Coulomb %.3f", ic->c_rf);
1846 else if (EEL_PME(ic->eeltype))
1848 fprintf(fp, ", Ewald %.3e", ic->sh_ewald);
1853 *interaction_const = ic;
1855 if (fr->nbv != NULL && fr->nbv->bUseGPU)
1857 nbnxn_cuda_init_const(fr->nbv->cu_nbv, ic, fr->nbv->grp);
1860 bUsesSimpleTables = uses_simple_tables(fr->cutoff_scheme, fr->nbv, -1);
1861 init_interaction_const_tables(fp, ic, bUsesSimpleTables, rtab);
1864 static void init_nb_verlet(FILE *fp,
1865 nonbonded_verlet_t **nb_verlet,
1866 const t_inputrec *ir,
1867 const t_forcerec *fr,
1868 const t_commrec *cr,
1869 const char *nbpu_opt)
1871 nonbonded_verlet_t *nbv;
1874 gmx_bool bEmulateGPU, bHybridGPURun = FALSE;
1876 nbnxn_alloc_t *nb_alloc;
1877 nbnxn_free_t *nb_free;
1881 pick_nbnxn_resources(cr, fr->hwinfo,
1888 nbv->ngrp = (DOMAINDECOMP(cr) ? 2 : 1);
1889 for (i = 0; i < nbv->ngrp; i++)
1891 nbv->grp[i].nbl_lists.nnbl = 0;
1892 nbv->grp[i].nbat = NULL;
1893 nbv->grp[i].kernel_type = nbnxnkNotSet;
1895 if (i == 0) /* local */
1897 pick_nbnxn_kernel(fp, cr, fr->use_cpu_acceleration,
1898 nbv->bUseGPU, bEmulateGPU, ir,
1899 &nbv->grp[i].kernel_type,
1900 &nbv->grp[i].ewald_excl,
1903 else /* non-local */
1905 if (nbpu_opt != NULL && strcmp(nbpu_opt, "gpu_cpu") == 0)
1907 /* Use GPU for local, select a CPU kernel for non-local */
1908 pick_nbnxn_kernel(fp, cr, fr->use_cpu_acceleration,
1910 &nbv->grp[i].kernel_type,
1911 &nbv->grp[i].ewald_excl,
1914 bHybridGPURun = TRUE;
1918 /* Use the same kernel for local and non-local interactions */
1919 nbv->grp[i].kernel_type = nbv->grp[0].kernel_type;
1920 nbv->grp[i].ewald_excl = nbv->grp[0].ewald_excl;
1927 /* init the NxN GPU data; the last argument tells whether we'll have
1928 * both local and non-local NB calculation on GPU */
1929 nbnxn_cuda_init(fp, &nbv->cu_nbv,
1930 &fr->hwinfo->gpu_info, cr->rank_pp_intranode,
1931 (nbv->ngrp > 1) && !bHybridGPURun);
1933 if ((env = getenv("GMX_NB_MIN_CI")) != NULL)
1937 nbv->min_ci_balanced = strtol(env, &end, 10);
1938 if (!end || (*end != 0) || nbv->min_ci_balanced <= 0)
1940 gmx_fatal(FARGS, "Invalid value passed in GMX_NB_MIN_CI=%s, positive integer required", env);
1945 fprintf(debug, "Neighbor-list balancing parameter: %d (passed as env. var.)\n",
1946 nbv->min_ci_balanced);
1951 nbv->min_ci_balanced = nbnxn_cuda_min_ci_balanced(nbv->cu_nbv);
1954 fprintf(debug, "Neighbor-list balancing parameter: %d (auto-adjusted to the number of GPU multi-processors)\n",
1955 nbv->min_ci_balanced);
1961 nbv->min_ci_balanced = 0;
1966 nbnxn_init_search(&nbv->nbs,
1967 DOMAINDECOMP(cr) ? &cr->dd->nc : NULL,
1968 DOMAINDECOMP(cr) ? domdec_zones(cr->dd) : NULL,
1969 gmx_omp_nthreads_get(emntNonbonded));
1971 for (i = 0; i < nbv->ngrp; i++)
1973 if (nbv->grp[0].kernel_type == nbnxnk8x8x8_CUDA)
1975 nb_alloc = &pmalloc;
1984 nbnxn_init_pairlist_set(&nbv->grp[i].nbl_lists,
1985 nbnxn_kernel_pairlist_simple(nbv->grp[i].kernel_type),
1986 /* 8x8x8 "non-simple" lists are ATM always combined */
1987 !nbnxn_kernel_pairlist_simple(nbv->grp[i].kernel_type),
1991 nbv->grp[0].kernel_type != nbv->grp[i].kernel_type)
1993 snew(nbv->grp[i].nbat, 1);
1994 nbnxn_atomdata_init(fp,
1996 nbv->grp[i].kernel_type,
1997 fr->ntype, fr->nbfp,
1999 nbnxn_kernel_pairlist_simple(nbv->grp[i].kernel_type) ? gmx_omp_nthreads_get(emntNonbonded) : 1,
2004 nbv->grp[i].nbat = nbv->grp[0].nbat;
2009 void init_forcerec(FILE *fp,
2010 const output_env_t oenv,
2013 const t_inputrec *ir,
2014 const gmx_mtop_t *mtop,
2015 const t_commrec *cr,
2021 const char *nbpu_opt,
2022 gmx_bool bNoSolvOpt,
2025 int i, j, m, natoms, ngrp, negp_pp, negptable, egi, egj;
2031 gmx_bool bGenericKernelOnly;
2032 gmx_bool bTab, bSep14tab, bNormalnblists;
2034 int *nm_ind, egp_flags;
2036 if (fr->hwinfo == NULL)
2038 /* Detect hardware, gather information.
2039 * In mdrun, hwinfo has already been set before calling init_forcerec.
2040 * Here we ignore GPUs, as tools will not use them anyhow.
2042 fr->hwinfo = gmx_detect_hardware(fp, cr, FALSE, FALSE, NULL);
2045 /* By default we turn acceleration on, but it might be turned off further down... */
2046 fr->use_cpu_acceleration = TRUE;
2048 fr->bDomDec = DOMAINDECOMP(cr);
2050 natoms = mtop->natoms;
2052 if (check_box(ir->ePBC, box))
2054 gmx_fatal(FARGS, check_box(ir->ePBC, box));
2057 /* Test particle insertion ? */
2060 /* Set to the size of the molecule to be inserted (the last one) */
2061 /* Because of old style topologies, we have to use the last cg
2062 * instead of the last molecule type.
2064 cgs = &mtop->moltype[mtop->molblock[mtop->nmolblock-1].type].cgs;
2065 fr->n_tpi = cgs->index[cgs->nr] - cgs->index[cgs->nr-1];
2066 if (fr->n_tpi != mtop->mols.index[mtop->mols.nr] - mtop->mols.index[mtop->mols.nr-1])
2068 gmx_fatal(FARGS, "The molecule to insert can not consist of multiple charge groups.\nMake it a single charge group.");
2076 /* Copy AdResS parameters */
2079 fr->adress_type = ir->adress->type;
2080 fr->adress_const_wf = ir->adress->const_wf;
2081 fr->adress_ex_width = ir->adress->ex_width;
2082 fr->adress_hy_width = ir->adress->hy_width;
2083 fr->adress_icor = ir->adress->icor;
2084 fr->adress_site = ir->adress->site;
2085 fr->adress_ex_forcecap = ir->adress->ex_forcecap;
2086 fr->adress_do_hybridpairs = ir->adress->do_hybridpairs;
2089 snew(fr->adress_group_explicit, ir->adress->n_energy_grps);
2090 for (i = 0; i < ir->adress->n_energy_grps; i++)
2092 fr->adress_group_explicit[i] = ir->adress->group_explicit[i];
2095 fr->n_adress_tf_grps = ir->adress->n_tf_grps;
2096 snew(fr->adress_tf_table_index, fr->n_adress_tf_grps);
2097 for (i = 0; i < fr->n_adress_tf_grps; i++)
2099 fr->adress_tf_table_index[i] = ir->adress->tf_table_index[i];
2101 copy_rvec(ir->adress->refs, fr->adress_refs);
2105 fr->adress_type = eAdressOff;
2106 fr->adress_do_hybridpairs = FALSE;
2109 /* Copy the user determined parameters */
2110 fr->userint1 = ir->userint1;
2111 fr->userint2 = ir->userint2;
2112 fr->userint3 = ir->userint3;
2113 fr->userint4 = ir->userint4;
2114 fr->userreal1 = ir->userreal1;
2115 fr->userreal2 = ir->userreal2;
2116 fr->userreal3 = ir->userreal3;
2117 fr->userreal4 = ir->userreal4;
2120 fr->fc_stepsize = ir->fc_stepsize;
2123 fr->efep = ir->efep;
2124 fr->sc_alphavdw = ir->fepvals->sc_alpha;
2125 if (ir->fepvals->bScCoul)
2127 fr->sc_alphacoul = ir->fepvals->sc_alpha;
2128 fr->sc_sigma6_min = pow(ir->fepvals->sc_sigma_min, 6);
2132 fr->sc_alphacoul = 0;
2133 fr->sc_sigma6_min = 0; /* only needed when bScCoul is on */
2135 fr->sc_power = ir->fepvals->sc_power;
2136 fr->sc_r_power = ir->fepvals->sc_r_power;
2137 fr->sc_sigma6_def = pow(ir->fepvals->sc_sigma, 6);
2139 env = getenv("GMX_SCSIGMA_MIN");
2143 sscanf(env, "%lf", &dbl);
2144 fr->sc_sigma6_min = pow(dbl, 6);
2147 fprintf(fp, "Setting the minimum soft core sigma to %g nm\n", dbl);
2151 fr->bNonbonded = TRUE;
2152 if (getenv("GMX_NO_NONBONDED") != NULL)
2154 /* turn off non-bonded calculations */
2155 fr->bNonbonded = FALSE;
2156 md_print_warn(cr, fp,
2157 "Found environment variable GMX_NO_NONBONDED.\n"
2158 "Disabling nonbonded calculations.\n");
2161 bGenericKernelOnly = FALSE;
2163 /* We now check in the NS code whether a particular combination of interactions
2164 * can be used with water optimization, and disable it if that is not the case.
2167 if (getenv("GMX_NB_GENERIC") != NULL)
2172 "Found environment variable GMX_NB_GENERIC.\n"
2173 "Disabling all interaction-specific nonbonded kernels, will only\n"
2174 "use the slow generic ones in src/gmxlib/nonbonded/nb_generic.c\n\n");
2176 bGenericKernelOnly = TRUE;
2179 if (bGenericKernelOnly == TRUE)
2184 if ( (getenv("GMX_DISABLE_CPU_ACCELERATION") != NULL) || (getenv("GMX_NOOPTIMIZEDKERNELS") != NULL) )
2186 fr->use_cpu_acceleration = FALSE;
2190 "\nFound environment variable GMX_DISABLE_CPU_ACCELERATION.\n"
2191 "Disabling all CPU architecture-specific (e.g. SSE2/SSE4/AVX) routines.\n\n");
2195 fr->bBHAM = (mtop->ffparams.functype[0] == F_BHAM);
2197 /* Check if we can/should do all-vs-all kernels */
2198 fr->bAllvsAll = can_use_allvsall(ir, FALSE, NULL, NULL);
2199 fr->AllvsAll_work = NULL;
2200 fr->AllvsAll_workgb = NULL;
2202 /* All-vs-all kernels have not been implemented in 4.6, and
2203 * the SIMD group kernels are also buggy in this case. Non-accelerated
2204 * group kernels are OK. See Redmine #1249. */
2207 fr->bAllvsAll = FALSE;
2208 fr->use_cpu_acceleration = FALSE;
2212 "\nYour simulation settings would have triggered the efficient all-vs-all\n"
2213 "kernels in GROMACS 4.5, but these have not been implemented in GROMACS\n"
2214 "4.6. Also, we can't use the accelerated SIMD kernels here because\n"
2215 "of an unfixed bug. The reference C kernels are correct, though, so\n"
2216 "we are proceeding by disabling all CPU architecture-specific\n"
2217 "(e.g. SSE2/SSE4/AVX) routines. If performance is important, please\n"
2218 "use GROMACS 4.5.7 or try cutoff-scheme = Verlet.\n\n");
2222 /* Neighbour searching stuff */
2223 fr->cutoff_scheme = ir->cutoff_scheme;
2224 fr->bGrid = (ir->ns_type == ensGRID);
2225 fr->ePBC = ir->ePBC;
2227 /* Determine if we will do PBC for distances in bonded interactions */
2228 if (fr->ePBC == epbcNONE)
2230 fr->bMolPBC = FALSE;
2234 if (!DOMAINDECOMP(cr))
2236 /* The group cut-off scheme and SHAKE assume charge groups
2237 * are whole, but not using molpbc is faster in most cases.
2239 if (fr->cutoff_scheme == ecutsGROUP ||
2240 (ir->eConstrAlg == econtSHAKE &&
2241 (gmx_mtop_ftype_count(mtop, F_CONSTR) > 0 ||
2242 gmx_mtop_ftype_count(mtop, F_CONSTRNC) > 0)))
2244 fr->bMolPBC = ir->bPeriodicMols;
2249 if (getenv("GMX_USE_GRAPH") != NULL)
2251 fr->bMolPBC = FALSE;
2254 fprintf(fp, "\nGMX_MOLPBC is set, using the graph for bonded interactions\n\n");
2261 fr->bMolPBC = dd_bonded_molpbc(cr->dd, fr->ePBC);
2264 fr->bGB = (ir->implicit_solvent == eisGBSA);
2266 fr->rc_scaling = ir->refcoord_scaling;
2267 copy_rvec(ir->posres_com, fr->posres_com);
2268 copy_rvec(ir->posres_comB, fr->posres_comB);
2269 fr->rlist = cutoff_inf(ir->rlist);
2270 fr->rlistlong = cutoff_inf(ir->rlistlong);
2271 fr->eeltype = ir->coulombtype;
2272 fr->vdwtype = ir->vdwtype;
2274 fr->coulomb_modifier = ir->coulomb_modifier;
2275 fr->vdw_modifier = ir->vdw_modifier;
2277 /* Electrostatics: Translate from interaction-setting-in-mdp-file to kernel interaction format */
2278 switch (fr->eeltype)
2281 fr->nbkernel_elec_interaction = (fr->bGB) ? GMX_NBKERNEL_ELEC_GENERALIZEDBORN : GMX_NBKERNEL_ELEC_COULOMB;
2287 fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_REACTIONFIELD;
2291 fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_REACTIONFIELD;
2292 fr->coulomb_modifier = eintmodEXACTCUTOFF;
2301 case eelPMEUSERSWITCH:
2302 fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_CUBICSPLINETABLE;
2307 fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_EWALD;
2311 gmx_fatal(FARGS, "Unsupported electrostatic interaction: %s", eel_names[fr->eeltype]);
2315 /* Vdw: Translate from mdp settings to kernel format */
2316 switch (fr->vdwtype)
2321 fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_BUCKINGHAM;
2325 fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_LENNARDJONES;
2332 case evdwENCADSHIFT:
2333 fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_CUBICSPLINETABLE;
2337 gmx_fatal(FARGS, "Unsupported vdw interaction: %s", evdw_names[fr->vdwtype]);
2341 /* These start out identical to ir, but might be altered if we e.g. tabulate the interaction in the kernel */
2342 fr->nbkernel_elec_modifier = fr->coulomb_modifier;
2343 fr->nbkernel_vdw_modifier = fr->vdw_modifier;
2345 fr->bTwinRange = fr->rlistlong > fr->rlist;
2346 fr->bEwald = (EEL_PME(fr->eeltype) || fr->eeltype == eelEWALD);
2348 fr->reppow = mtop->ffparams.reppow;
2350 if (ir->cutoff_scheme == ecutsGROUP)
2352 fr->bvdwtab = (fr->vdwtype != evdwCUT ||
2353 !gmx_within_tol(fr->reppow, 12.0, 10*GMX_DOUBLE_EPS));
2354 /* We have special kernels for standard Ewald and PME, but the pme-switch ones are tabulated above */
2355 fr->bcoultab = !(fr->eeltype == eelCUT ||
2356 fr->eeltype == eelEWALD ||
2357 fr->eeltype == eelPME ||
2358 fr->eeltype == eelRF ||
2359 fr->eeltype == eelRF_ZERO);
2361 /* If the user absolutely wants different switch/shift settings for coul/vdw, it is likely
2362 * going to be faster to tabulate the interaction than calling the generic kernel.
2364 if (fr->nbkernel_elec_modifier == eintmodPOTSWITCH && fr->nbkernel_vdw_modifier == eintmodPOTSWITCH)
2366 if ((fr->rcoulomb_switch != fr->rvdw_switch) || (fr->rcoulomb != fr->rvdw))
2368 fr->bcoultab = TRUE;
2371 else if ((fr->nbkernel_elec_modifier == eintmodPOTSHIFT && fr->nbkernel_vdw_modifier == eintmodPOTSHIFT) ||
2372 ((fr->nbkernel_elec_interaction == GMX_NBKERNEL_ELEC_REACTIONFIELD &&
2373 fr->nbkernel_elec_modifier == eintmodEXACTCUTOFF &&
2374 (fr->nbkernel_vdw_modifier == eintmodPOTSWITCH || fr->nbkernel_vdw_modifier == eintmodPOTSHIFT))))
2376 if (fr->rcoulomb != fr->rvdw)
2378 fr->bcoultab = TRUE;
2382 if (getenv("GMX_REQUIRE_TABLES"))
2385 fr->bcoultab = TRUE;
2390 fprintf(fp, "Table routines are used for coulomb: %s\n", bool_names[fr->bcoultab]);
2391 fprintf(fp, "Table routines are used for vdw: %s\n", bool_names[fr->bvdwtab ]);
2394 if (fr->bvdwtab == TRUE)
2396 fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_CUBICSPLINETABLE;
2397 fr->nbkernel_vdw_modifier = eintmodNONE;
2399 if (fr->bcoultab == TRUE)
2401 fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_CUBICSPLINETABLE;
2402 fr->nbkernel_elec_modifier = eintmodNONE;
2406 if (ir->cutoff_scheme == ecutsVERLET)
2408 if (!gmx_within_tol(fr->reppow, 12.0, 10*GMX_DOUBLE_EPS))
2410 gmx_fatal(FARGS, "Cut-off scheme %S only supports LJ repulsion power 12", ecutscheme_names[ir->cutoff_scheme]);
2412 fr->bvdwtab = FALSE;
2413 fr->bcoultab = FALSE;
2416 /* Tables are used for direct ewald sum */
2419 if (EEL_PME(ir->coulombtype))
2423 fprintf(fp, "Will do PME sum in reciprocal space.\n");
2425 if (ir->coulombtype == eelP3M_AD)
2427 please_cite(fp, "Hockney1988");
2428 please_cite(fp, "Ballenegger2012");
2432 please_cite(fp, "Essmann95a");
2435 if (ir->ewald_geometry == eewg3DC)
2439 fprintf(fp, "Using the Ewald3DC correction for systems with a slab geometry.\n");
2441 please_cite(fp, "In-Chul99a");
2444 fr->ewaldcoeff = calc_ewaldcoeff(ir->rcoulomb, ir->ewald_rtol);
2445 init_ewald_tab(&(fr->ewald_table), ir, fp);
2448 fprintf(fp, "Using a Gaussian width (1/beta) of %g nm for Ewald\n",
2453 /* Electrostatics */
2454 fr->epsilon_r = ir->epsilon_r;
2455 fr->epsilon_rf = ir->epsilon_rf;
2456 fr->fudgeQQ = mtop->ffparams.fudgeQQ;
2457 fr->rcoulomb_switch = ir->rcoulomb_switch;
2458 fr->rcoulomb = cutoff_inf(ir->rcoulomb);
2460 /* Parameters for generalized RF */
2464 if (fr->eeltype == eelGRF)
2466 init_generalized_rf(fp, mtop, ir, fr);
2468 else if (fr->eeltype == eelSHIFT)
2470 for (m = 0; (m < DIM); m++)
2472 box_size[m] = box[m][m];
2475 if ((fr->eeltype == eelSHIFT && fr->rcoulomb > fr->rcoulomb_switch))
2477 set_shift_consts(fr->rcoulomb_switch, fr->rcoulomb, box_size);
2481 fr->bF_NoVirSum = (EEL_FULL(fr->eeltype) ||
2482 gmx_mtop_ftype_count(mtop, F_POSRES) > 0 ||
2483 gmx_mtop_ftype_count(mtop, F_FBPOSRES) > 0 ||
2484 IR_ELEC_FIELD(*ir) ||
2485 (fr->adress_icor != eAdressICOff)
2488 if (fr->cutoff_scheme == ecutsGROUP &&
2489 ncg_mtop(mtop) > fr->cg_nalloc && !DOMAINDECOMP(cr))
2491 /* Count the total number of charge groups */
2492 fr->cg_nalloc = ncg_mtop(mtop);
2493 srenew(fr->cg_cm, fr->cg_nalloc);
2495 if (fr->shift_vec == NULL)
2497 snew(fr->shift_vec, SHIFTS);
2500 if (fr->fshift == NULL)
2502 snew(fr->fshift, SHIFTS);
2505 if (fr->nbfp == NULL)
2507 fr->ntype = mtop->ffparams.atnr;
2508 fr->nbfp = mk_nbfp(&mtop->ffparams, fr->bBHAM);
2511 /* Copy the energy group exclusions */
2512 fr->egp_flags = ir->opts.egp_flags;
2514 /* Van der Waals stuff */
2515 fr->rvdw = cutoff_inf(ir->rvdw);
2516 fr->rvdw_switch = ir->rvdw_switch;
2517 if ((fr->vdwtype != evdwCUT) && (fr->vdwtype != evdwUSER) && !fr->bBHAM)
2519 if (fr->rvdw_switch >= fr->rvdw)
2521 gmx_fatal(FARGS, "rvdw_switch (%f) must be < rvdw (%f)",
2522 fr->rvdw_switch, fr->rvdw);
2526 fprintf(fp, "Using %s Lennard-Jones, switch between %g and %g nm\n",
2527 (fr->eeltype == eelSWITCH) ? "switched" : "shifted",
2528 fr->rvdw_switch, fr->rvdw);
2532 if (fr->bBHAM && (fr->vdwtype == evdwSHIFT || fr->vdwtype == evdwSWITCH))
2534 gmx_fatal(FARGS, "Switch/shift interaction not supported with Buckingham");
2539 fprintf(fp, "Cut-off's: NS: %g Coulomb: %g %s: %g\n",
2540 fr->rlist, fr->rcoulomb, fr->bBHAM ? "BHAM" : "LJ", fr->rvdw);
2543 fr->eDispCorr = ir->eDispCorr;
2544 if (ir->eDispCorr != edispcNO)
2546 set_avcsixtwelve(fp, fr, mtop);
2551 set_bham_b_max(fp, fr, mtop);
2554 fr->gb_epsilon_solvent = ir->gb_epsilon_solvent;
2556 /* Copy the GBSA data (radius, volume and surftens for each
2557 * atomtype) from the topology atomtype section to forcerec.
2559 snew(fr->atype_radius, fr->ntype);
2560 snew(fr->atype_vol, fr->ntype);
2561 snew(fr->atype_surftens, fr->ntype);
2562 snew(fr->atype_gb_radius, fr->ntype);
2563 snew(fr->atype_S_hct, fr->ntype);
2565 if (mtop->atomtypes.nr > 0)
2567 for (i = 0; i < fr->ntype; i++)
2569 fr->atype_radius[i] = mtop->atomtypes.radius[i];
2571 for (i = 0; i < fr->ntype; i++)
2573 fr->atype_vol[i] = mtop->atomtypes.vol[i];
2575 for (i = 0; i < fr->ntype; i++)
2577 fr->atype_surftens[i] = mtop->atomtypes.surftens[i];
2579 for (i = 0; i < fr->ntype; i++)
2581 fr->atype_gb_radius[i] = mtop->atomtypes.gb_radius[i];
2583 for (i = 0; i < fr->ntype; i++)
2585 fr->atype_S_hct[i] = mtop->atomtypes.S_hct[i];
2589 /* Generate the GB table if needed */
2593 fr->gbtabscale = 2000;
2595 fr->gbtabscale = 500;
2599 fr->gbtab = make_gb_table(oenv, fr);
2601 init_gb(&fr->born, cr, fr, ir, mtop, ir->gb_algorithm);
2603 /* Copy local gb data (for dd, this is done in dd_partition_system) */
2604 if (!DOMAINDECOMP(cr))
2606 make_local_gb(cr, fr->born, ir->gb_algorithm);
2610 /* Set the charge scaling */
2611 if (fr->epsilon_r != 0)
2613 fr->epsfac = ONE_4PI_EPS0/fr->epsilon_r;
2617 /* eps = 0 is infinite dieletric: no coulomb interactions */
2621 /* Reaction field constants */
2622 if (EEL_RF(fr->eeltype))
2624 calc_rffac(fp, fr->eeltype, fr->epsilon_r, fr->epsilon_rf,
2625 fr->rcoulomb, fr->temp, fr->zsquare, box,
2626 &fr->kappa, &fr->k_rf, &fr->c_rf);
2629 set_chargesum(fp, fr, mtop);
2631 /* if we are using LR electrostatics, and they are tabulated,
2632 * the tables will contain modified coulomb interactions.
2633 * Since we want to use the non-shifted ones for 1-4
2634 * coulombic interactions, we must have an extra set of tables.
2637 /* Construct tables.
2638 * A little unnecessary to make both vdw and coul tables sometimes,
2639 * but what the heck... */
2641 bTab = fr->bcoultab || fr->bvdwtab || fr->bEwald;
2643 bSep14tab = ((!bTab || fr->eeltype != eelCUT || fr->vdwtype != evdwCUT ||
2644 fr->bBHAM || fr->bEwald) &&
2645 (gmx_mtop_ftype_count(mtop, F_LJ14) > 0 ||
2646 gmx_mtop_ftype_count(mtop, F_LJC14_Q) > 0 ||
2647 gmx_mtop_ftype_count(mtop, F_LJC_PAIRS_NB) > 0));
2649 negp_pp = ir->opts.ngener - ir->nwall;
2653 bNormalnblists = TRUE;
2658 bNormalnblists = (ir->eDispCorr != edispcNO);
2659 for (egi = 0; egi < negp_pp; egi++)
2661 for (egj = egi; egj < negp_pp; egj++)
2663 egp_flags = ir->opts.egp_flags[GID(egi, egj, ir->opts.ngener)];
2664 if (!(egp_flags & EGP_EXCL))
2666 if (egp_flags & EGP_TABLE)
2672 bNormalnblists = TRUE;
2679 fr->nnblists = negptable + 1;
2683 fr->nnblists = negptable;
2685 if (fr->nnblists > 1)
2687 snew(fr->gid2nblists, ir->opts.ngener*ir->opts.ngener);
2696 snew(fr->nblists, fr->nnblists);
2698 /* This code automatically gives table length tabext without cut-off's,
2699 * in that case grompp should already have checked that we do not need
2700 * normal tables and we only generate tables for 1-4 interactions.
2702 rtab = ir->rlistlong + ir->tabext;
2706 /* make tables for ordinary interactions */
2709 make_nbf_tables(fp, oenv, fr, rtab, cr, tabfn, NULL, NULL, &fr->nblists[0]);
2712 make_nbf_tables(fp, oenv, fr, rtab, cr, tabfn, NULL, NULL, &fr->nblists[fr->nnblists/2]);
2716 fr->tab14 = fr->nblists[0].table_elec_vdw;
2726 /* Read the special tables for certain energy group pairs */
2727 nm_ind = mtop->groups.grps[egcENER].nm_ind;
2728 for (egi = 0; egi < negp_pp; egi++)
2730 for (egj = egi; egj < negp_pp; egj++)
2732 egp_flags = ir->opts.egp_flags[GID(egi, egj, ir->opts.ngener)];
2733 if ((egp_flags & EGP_TABLE) && !(egp_flags & EGP_EXCL))
2735 nbl = &(fr->nblists[m]);
2736 if (fr->nnblists > 1)
2738 fr->gid2nblists[GID(egi, egj, ir->opts.ngener)] = m;
2740 /* Read the table file with the two energy groups names appended */
2741 make_nbf_tables(fp, oenv, fr, rtab, cr, tabfn,
2742 *mtop->groups.grpname[nm_ind[egi]],
2743 *mtop->groups.grpname[nm_ind[egj]],
2747 make_nbf_tables(fp, oenv, fr, rtab, cr, tabfn,
2748 *mtop->groups.grpname[nm_ind[egi]],
2749 *mtop->groups.grpname[nm_ind[egj]],
2750 &fr->nblists[fr->nnblists/2+m]);
2754 else if (fr->nnblists > 1)
2756 fr->gid2nblists[GID(egi, egj, ir->opts.ngener)] = 0;
2764 /* generate extra tables with plain Coulomb for 1-4 interactions only */
2765 fr->tab14 = make_tables(fp, oenv, fr, MASTER(cr), tabpfn, rtab,
2766 GMX_MAKETABLES_14ONLY);
2769 /* Read AdResS Thermo Force table if needed */
2770 if (fr->adress_icor == eAdressICThermoForce)
2772 /* old todo replace */
2774 if (ir->adress->n_tf_grps > 0)
2776 make_adress_tf_tables(fp, oenv, fr, ir, tabfn, mtop, box);
2781 /* load the default table */
2782 snew(fr->atf_tabs, 1);
2783 fr->atf_tabs[DEFAULT_TF_TABLE] = make_atf_table(fp, oenv, fr, tabafn, box);
2788 fr->nwall = ir->nwall;
2789 if (ir->nwall && ir->wall_type == ewtTABLE)
2791 make_wall_tables(fp, oenv, ir, tabfn, &mtop->groups, fr);
2796 fcd->bondtab = make_bonded_tables(fp,
2797 F_TABBONDS, F_TABBONDSNC,
2799 fcd->angletab = make_bonded_tables(fp,
2802 fcd->dihtab = make_bonded_tables(fp,
2810 fprintf(debug, "No fcdata or table file name passed, can not read table, can not do bonded interactions\n");
2814 /* QM/MM initialization if requested
2818 fprintf(stderr, "QM/MM calculation requested.\n");
2821 fr->bQMMM = ir->bQMMM;
2822 fr->qr = mk_QMMMrec();
2824 /* Set all the static charge group info */
2825 fr->cginfo_mb = init_cginfo_mb(fp, mtop, fr, bNoSolvOpt,
2826 &fr->bExcl_IntraCGAll_InterCGNone);
2827 if (DOMAINDECOMP(cr))
2833 fr->cginfo = cginfo_expand(mtop->nmolblock, fr->cginfo_mb);
2836 if (!DOMAINDECOMP(cr))
2838 /* When using particle decomposition, the effect of the second argument,
2839 * which sets fr->hcg, is corrected later in do_md and init_em.
2841 forcerec_set_ranges(fr, ncg_mtop(mtop), ncg_mtop(mtop),
2842 mtop->natoms, mtop->natoms, mtop->natoms);
2845 fr->print_force = print_force;
2848 /* coarse load balancing vars */
2853 /* Initialize neighbor search */
2854 init_ns(fp, cr, &fr->ns, fr, mtop);
2856 if (cr->duty & DUTY_PP)
2858 gmx_nonbonded_setup(fr, bGenericKernelOnly);
2862 gmx_setup_adress_kernels(fp,bGenericKernelOnly);
2867 /* Initialize the thread working data for bonded interactions */
2868 init_forcerec_f_threads(fr, mtop->groups.grps[egcENER].nr);
2870 snew(fr->excl_load, fr->nthreads+1);
2872 if (fr->cutoff_scheme == ecutsVERLET)
2874 if (ir->rcoulomb != ir->rvdw)
2876 gmx_fatal(FARGS, "With Verlet lists rcoulomb and rvdw should be identical");
2879 init_nb_verlet(fp, &fr->nbv, ir, fr, cr, nbpu_opt);
2882 /* fr->ic is used both by verlet and group kernels (to some extent) now */
2883 init_interaction_const(fp, &fr->ic, fr, rtab);
2884 if (ir->eDispCorr != edispcNO)
2886 calc_enervirdiff(fp, ir->eDispCorr, fr);
2890 #define pr_real(fp, r) fprintf(fp, "%s: %e\n",#r, r)
2891 #define pr_int(fp, i) fprintf((fp), "%s: %d\n",#i, i)
2892 #define pr_bool(fp, b) fprintf((fp), "%s: %s\n",#b, bool_names[b])
2894 void pr_forcerec(FILE *fp, t_forcerec *fr)
2898 pr_real(fp, fr->rlist);
2899 pr_real(fp, fr->rcoulomb);
2900 pr_real(fp, fr->fudgeQQ);
2901 pr_bool(fp, fr->bGrid);
2902 pr_bool(fp, fr->bTwinRange);
2903 /*pr_int(fp,fr->cg0);
2904 pr_int(fp,fr->hcg);*/
2905 for (i = 0; i < fr->nnblists; i++)
2907 pr_int(fp, fr->nblists[i].table_elec_vdw.n);
2909 pr_real(fp, fr->rcoulomb_switch);
2910 pr_real(fp, fr->rcoulomb);
2915 void forcerec_set_excl_load(t_forcerec *fr,
2916 const gmx_localtop_t *top, const t_commrec *cr)
2919 int t, i, j, ntot, n, ntarget;
2921 if (cr != NULL && PARTDECOMP(cr))
2923 /* No OpenMP with particle decomposition */
2931 ind = top->excls.index;
2935 for (i = 0; i < top->excls.nr; i++)
2937 for (j = ind[i]; j < ind[i+1]; j++)
2946 fr->excl_load[0] = 0;
2949 for (t = 1; t <= fr->nthreads; t++)
2951 ntarget = (ntot*t)/fr->nthreads;
2952 while (i < top->excls.nr && n < ntarget)
2954 for (j = ind[i]; j < ind[i+1]; j++)
2963 fr->excl_load[t] = i;