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46 #include "gromacs/fileio/confio.h"
50 #include "chargegroup.h"
55 #include "gmx_fatal.h"
70 #include "gmx_random.h"
75 #include "gmx_wallcycle.h"
76 #include "mtop_util.h"
77 #include "gromacs/fileio/gmxfio.h"
78 #include "gromacs/fileio/trxio.h"
81 #include "gromacs/timing/walltime_accounting.h"
84 #include "gmx_x86_sse2.h"
88 static void global_max(t_commrec *cr, int *n)
92 snew(sum, cr->nnodes);
94 gmx_sumi(cr->nnodes, sum, cr);
95 for (i = 0; i < cr->nnodes; i++)
103 static void realloc_bins(double **bin, int *nbin, int nbin_new)
107 if (nbin_new != *nbin)
109 srenew(*bin, nbin_new);
110 for (i = *nbin; i < nbin_new; i++)
118 double do_tpi(FILE *fplog, t_commrec *cr,
119 int nfile, const t_filenm fnm[],
120 const output_env_t oenv, gmx_bool bVerbose, gmx_bool gmx_unused bCompact,
121 int gmx_unused nstglobalcomm,
122 gmx_vsite_t gmx_unused *vsite, gmx_constr_t gmx_unused constr,
123 int gmx_unused stepout,
124 t_inputrec *inputrec,
125 gmx_mtop_t *top_global, t_fcdata *fcd,
128 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
129 gmx_edsam_t gmx_unused ed,
131 int gmx_unused repl_ex_nst, int gmx_unused repl_ex_nex, int gmx_unused repl_ex_seed,
132 gmx_membed_t gmx_unused membed,
133 real gmx_unused cpt_period, real gmx_unused max_hours,
134 const char gmx_unused *deviceOptions,
135 unsigned long gmx_unused Flags,
136 gmx_walltime_accounting_t walltime_accounting)
138 const char *TPI = "Test Particle Insertion";
140 gmx_groups_t *groups;
141 gmx_enerdata_t *enerd;
143 real lambda, t, temp, beta, drmax, epot;
144 double embU, sum_embU, *sum_UgembU, V, V_all, VembU_all;
147 gmx_bool bDispCorr, bCharge, bRFExcl, bNotLastFrame, bStateChanged, bNS, bOurStep;
148 tensor force_vir, shake_vir, vir, pres;
149 int cg_tp, a_tp0, a_tp1, ngid, gid_tp, nener, e;
151 rvec mu_tot, x_init, dx, x_tp;
152 int nnodes, frame, nsteps, step;
156 char *ptr, *dump_pdb, **leg, str[STRLEN], str2[STRLEN];
157 double dbl, dump_ener;
159 int nat_cavity = 0, d;
160 real *mass_cavity = NULL, mass_tot;
162 double invbinw, *bin, refvolshift, logV, bUlogV;
163 real dvdl, prescorr, enercorr, dvdlcorr;
164 gmx_bool bEnergyOutOfBounds;
165 const char *tpid_leg[2] = {"direct", "reweighted"};
167 /* Since there is no upper limit to the insertion energies,
168 * we need to set an upper limit for the distribution output.
170 real bU_bin_limit = 50;
171 real bU_logV_bin_limit = bU_bin_limit + 10;
175 top = gmx_mtop_generate_local_top(top_global, inputrec);
177 groups = &top_global->groups;
179 bCavity = (inputrec->eI == eiTPIC);
182 ptr = getenv("GMX_TPIC_MASSES");
189 /* Read (multiple) masses from env var GMX_TPIC_MASSES,
190 * The center of mass of the last atoms is then used for TPIC.
193 while (sscanf(ptr, "%lf%n", &dbl, &i) > 0)
195 srenew(mass_cavity, nat_cavity+1);
196 mass_cavity[nat_cavity] = dbl;
197 fprintf(fplog, "mass[%d] = %f\n",
198 nat_cavity+1, mass_cavity[nat_cavity]);
204 gmx_fatal(FARGS, "Found %d masses in GMX_TPIC_MASSES", nat_cavity);
210 init_em(fplog,TPI,inputrec,&lambda,nrnb,mu_tot,
211 state->box,fr,mdatoms,top,cr,nfile,fnm,NULL,NULL);*/
212 /* We never need full pbc for TPI */
214 /* Determine the temperature for the Boltzmann weighting */
215 temp = inputrec->opts.ref_t[0];
218 for (i = 1; (i < inputrec->opts.ngtc); i++)
220 if (inputrec->opts.ref_t[i] != temp)
222 fprintf(fplog, "\nWARNING: The temperatures of the different temperature coupling groups are not identical\n\n");
223 fprintf(stderr, "\nWARNING: The temperatures of the different temperature coupling groups are not identical\n\n");
227 "\n The temperature for test particle insertion is %.3f K\n\n",
230 beta = 1.0/(BOLTZ*temp);
232 /* Number of insertions per frame */
233 nsteps = inputrec->nsteps;
235 /* Use the same neighborlist with more insertions points
236 * in a sphere of radius drmax around the initial point
238 /* This should be a proper mdp parameter */
239 drmax = inputrec->rtpi;
241 /* An environment variable can be set to dump all configurations
242 * to pdb with an insertion energy <= this value.
244 dump_pdb = getenv("GMX_TPI_DUMP");
248 sscanf(dump_pdb, "%lf", &dump_ener);
251 atoms2md(top_global, inputrec, 0, NULL, 0, top_global->natoms, mdatoms);
252 update_mdatoms(mdatoms, inputrec->fepvals->init_lambda);
255 init_enerdata(groups->grps[egcENER].nr, inputrec->fepvals->n_lambda, enerd);
256 snew(f, top_global->natoms);
258 /* Print to log file */
259 walltime_accounting_start(walltime_accounting);
260 print_date_and_time(fplog, cr->nodeid,
261 "Started Test Particle Insertion",
262 walltime_accounting);
263 wallcycle_start(wcycle, ewcRUN);
265 /* The last charge group is the group to be inserted */
266 cg_tp = top->cgs.nr - 1;
267 a_tp0 = top->cgs.index[cg_tp];
268 a_tp1 = top->cgs.index[cg_tp+1];
271 fprintf(debug, "TPI cg %d, atoms %d-%d\n", cg_tp, a_tp0, a_tp1);
273 if (a_tp1 - a_tp0 > 1 &&
274 (inputrec->rlist < inputrec->rcoulomb ||
275 inputrec->rlist < inputrec->rvdw))
277 gmx_fatal(FARGS, "Can not do TPI for multi-atom molecule with a twin-range cut-off");
279 snew(x_mol, a_tp1-a_tp0);
281 bDispCorr = (inputrec->eDispCorr != edispcNO);
283 for (i = a_tp0; i < a_tp1; i++)
285 /* Copy the coordinates of the molecule to be insterted */
286 copy_rvec(state->x[i], x_mol[i-a_tp0]);
287 /* Check if we need to print electrostatic energies */
288 bCharge |= (mdatoms->chargeA[i] != 0 ||
289 (mdatoms->chargeB && mdatoms->chargeB[i] != 0));
291 bRFExcl = (bCharge && EEL_RF(fr->eeltype) && fr->eeltype != eelRF_NEC);
293 calc_cgcm(fplog, cg_tp, cg_tp+1, &(top->cgs), state->x, fr->cg_cm);
296 if (norm(fr->cg_cm[cg_tp]) > 0.5*inputrec->rlist && fplog)
298 fprintf(fplog, "WARNING: Your TPI molecule is not centered at 0,0,0\n");
299 fprintf(stderr, "WARNING: Your TPI molecule is not centered at 0,0,0\n");
304 /* Center the molecule to be inserted at zero */
305 for (i = 0; i < a_tp1-a_tp0; i++)
307 rvec_dec(x_mol[i], fr->cg_cm[cg_tp]);
313 fprintf(fplog, "\nWill insert %d atoms %s partial charges\n",
314 a_tp1-a_tp0, bCharge ? "with" : "without");
316 fprintf(fplog, "\nWill insert %d times in each frame of %s\n",
317 nsteps, opt2fn("-rerun", nfile, fnm));
322 if (inputrec->nstlist > 1)
324 if (drmax == 0 && a_tp1-a_tp0 == 1)
326 gmx_fatal(FARGS, "Re-using the neighborlist %d times for insertions of a single atom in a sphere of radius %f does not make sense", inputrec->nstlist, drmax);
330 fprintf(fplog, "Will use the same neighborlist for %d insertions in a sphere of radius %f\n", inputrec->nstlist, drmax);
338 fprintf(fplog, "Will insert randomly in a sphere of radius %f around the center of the cavity\n", drmax);
342 ngid = groups->grps[egcENER].nr;
343 gid_tp = GET_CGINFO_GID(fr->cginfo[cg_tp]);
356 if (EEL_FULL(fr->eeltype))
361 snew(sum_UgembU, nener);
363 /* Initialize random generator */
364 tpi_rand = gmx_rng_init(inputrec->ld_seed);
368 fp_tpi = xvgropen(opt2fn("-tpi", nfile, fnm),
369 "TPI energies", "Time (ps)",
370 "(kJ mol\\S-1\\N) / (nm\\S3\\N)", oenv);
371 xvgr_subtitle(fp_tpi, "f. are averages over one frame", oenv);
374 sprintf(str, "-kT log(<Ve\\S-\\betaU\\N>/<V>)");
375 leg[e++] = strdup(str);
376 sprintf(str, "f. -kT log<e\\S-\\betaU\\N>");
377 leg[e++] = strdup(str);
378 sprintf(str, "f. <e\\S-\\betaU\\N>");
379 leg[e++] = strdup(str);
380 sprintf(str, "f. V");
381 leg[e++] = strdup(str);
382 sprintf(str, "f. <Ue\\S-\\betaU\\N>");
383 leg[e++] = strdup(str);
384 for (i = 0; i < ngid; i++)
386 sprintf(str, "f. <U\\sVdW %s\\Ne\\S-\\betaU\\N>",
387 *(groups->grpname[groups->grps[egcENER].nm_ind[i]]));
388 leg[e++] = strdup(str);
392 sprintf(str, "f. <U\\sdisp c\\Ne\\S-\\betaU\\N>");
393 leg[e++] = strdup(str);
397 for (i = 0; i < ngid; i++)
399 sprintf(str, "f. <U\\sCoul %s\\Ne\\S-\\betaU\\N>",
400 *(groups->grpname[groups->grps[egcENER].nm_ind[i]]));
401 leg[e++] = strdup(str);
405 sprintf(str, "f. <U\\sRF excl\\Ne\\S-\\betaU\\N>");
406 leg[e++] = strdup(str);
408 if (EEL_FULL(fr->eeltype))
410 sprintf(str, "f. <U\\sCoul recip\\Ne\\S-\\betaU\\N>");
411 leg[e++] = strdup(str);
414 xvgr_legend(fp_tpi, 4+nener, (const char**)leg, oenv);
415 for (i = 0; i < 4+nener; i++)
429 bNotLastFrame = read_first_frame(oenv, &status, opt2fn("-rerun", nfile, fnm),
430 &rerun_fr, TRX_NEED_X);
433 if (rerun_fr.natoms - (bCavity ? nat_cavity : 0) !=
434 mdatoms->nr - (a_tp1 - a_tp0))
436 gmx_fatal(FARGS, "Number of atoms in trajectory (%d)%s "
437 "is not equal the number in the run input file (%d) "
438 "minus the number of atoms to insert (%d)\n",
439 rerun_fr.natoms, bCavity ? " minus one" : "",
440 mdatoms->nr, a_tp1-a_tp0);
443 refvolshift = log(det(rerun_fr.box));
446 /* Make sure we don't detect SSE overflow generated before this point */
447 gmx_mm_check_and_reset_overflow();
450 while (bNotLastFrame)
452 lambda = rerun_fr.lambda;
456 for (e = 0; e < nener; e++)
461 /* Copy the coordinates from the input trajectory */
462 for (i = 0; i < rerun_fr.natoms; i++)
464 copy_rvec(rerun_fr.x[i], state->x[i]);
466 copy_mat(rerun_fr.box, state->box);
471 bStateChanged = TRUE;
473 for (step = 0; step < nsteps; step++)
475 /* In parallel all nodes generate all random configurations.
476 * In that way the result is identical to a single cpu tpi run.
480 /* Random insertion in the whole volume */
481 bNS = (step % inputrec->nstlist == 0);
484 /* Generate a random position in the box */
485 x_init[XX] = gmx_rng_uniform_real(tpi_rand)*state->box[XX][XX];
486 x_init[YY] = gmx_rng_uniform_real(tpi_rand)*state->box[YY][YY];
487 x_init[ZZ] = gmx_rng_uniform_real(tpi_rand)*state->box[ZZ][ZZ];
489 if (inputrec->nstlist == 1)
491 copy_rvec(x_init, x_tp);
495 /* Generate coordinates within |dx|=drmax of x_init */
498 dx[XX] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
499 dx[YY] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
500 dx[ZZ] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
502 while (norm2(dx) > drmax*drmax);
503 rvec_add(x_init, dx, x_tp);
508 /* Random insertion around a cavity location
509 * given by the last coordinate of the trajectory.
515 /* Copy the location of the cavity */
516 copy_rvec(rerun_fr.x[rerun_fr.natoms-1], x_init);
520 /* Determine the center of mass of the last molecule */
523 for (i = 0; i < nat_cavity; i++)
525 for (d = 0; d < DIM; d++)
528 mass_cavity[i]*rerun_fr.x[rerun_fr.natoms-nat_cavity+i][d];
530 mass_tot += mass_cavity[i];
532 for (d = 0; d < DIM; d++)
534 x_init[d] /= mass_tot;
538 /* Generate coordinates within |dx|=drmax of x_init */
541 dx[XX] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
542 dx[YY] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
543 dx[ZZ] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
545 while (norm2(dx) > drmax*drmax);
546 rvec_add(x_init, dx, x_tp);
549 if (a_tp1 - a_tp0 == 1)
551 /* Insert a single atom, just copy the insertion location */
552 copy_rvec(x_tp, state->x[a_tp0]);
556 /* Copy the coordinates from the top file */
557 for (i = a_tp0; i < a_tp1; i++)
559 copy_rvec(x_mol[i-a_tp0], state->x[i]);
561 /* Rotate the molecule randomly */
562 rotate_conf(a_tp1-a_tp0, state->x+a_tp0, NULL,
563 2*M_PI*gmx_rng_uniform_real(tpi_rand),
564 2*M_PI*gmx_rng_uniform_real(tpi_rand),
565 2*M_PI*gmx_rng_uniform_real(tpi_rand));
566 /* Shift to the insertion location */
567 for (i = a_tp0; i < a_tp1; i++)
569 rvec_inc(state->x[i], x_tp);
573 /* Check if this insertion belongs to this node */
577 switch (inputrec->eI)
580 bOurStep = ((step / inputrec->nstlist) % nnodes == cr->nodeid);
583 bOurStep = (step % nnodes == cr->nodeid);
586 gmx_fatal(FARGS, "Unknown integrator %s", ei_names[inputrec->eI]);
591 /* Clear some matrix variables */
592 clear_mat(force_vir);
593 clear_mat(shake_vir);
597 /* Set the charge group center of mass of the test particle */
598 copy_rvec(x_init, fr->cg_cm[top->cgs.nr-1]);
600 /* Calc energy (no forces) on new positions.
601 * Since we only need the intermolecular energy
602 * and the RF exclusion terms of the inserted molecule occur
603 * within a single charge group we can pass NULL for the graph.
604 * This also avoids shifts that would move charge groups
607 * Some checks above ensure than we can not have
608 * twin-range interactions together with nstlist > 1,
609 * therefore we do not need to remember the LR energies.
611 /* Make do_force do a single node force calculation */
613 do_force(fplog, cr, inputrec,
614 step, nrnb, wcycle, top, &top_global->groups,
615 state->box, state->x, &state->hist,
616 f, force_vir, mdatoms, enerd, fcd,
618 NULL, fr, NULL, mu_tot, t, NULL, NULL, FALSE,
619 GMX_FORCE_NONBONDED | GMX_FORCE_ENERGY |
620 (bNS ? GMX_FORCE_DYNAMICBOX | GMX_FORCE_NS | GMX_FORCE_DO_LR : 0) |
621 (bStateChanged ? GMX_FORCE_STATECHANGED : 0));
623 bStateChanged = FALSE;
626 /* Calculate long range corrections to pressure and energy */
627 calc_dispcorr(fplog, inputrec, fr, step, top_global->natoms, state->box,
628 lambda, pres, vir, &prescorr, &enercorr, &dvdlcorr);
629 /* figure out how to rearrange the next 4 lines MRS 8/4/2009 */
630 enerd->term[F_DISPCORR] = enercorr;
631 enerd->term[F_EPOT] += enercorr;
632 enerd->term[F_PRES] += prescorr;
633 enerd->term[F_DVDL_VDW] += dvdlcorr;
635 epot = enerd->term[F_EPOT];
636 bEnergyOutOfBounds = FALSE;
638 /* With SSE the energy can overflow, check for this */
639 if (gmx_mm_check_and_reset_overflow())
643 fprintf(debug, "Found an SSE overflow, assuming the energy is out of bounds\n");
645 bEnergyOutOfBounds = TRUE;
648 /* If the compiler doesn't optimize this check away
649 * we catch the NAN energies.
650 * The epot>GMX_REAL_MAX check catches inf values,
651 * which should nicely result in embU=0 through the exp below,
652 * but it does not hurt to check anyhow.
654 /* Non-bonded Interaction usually diverge at r=0.
655 * With tabulated interaction functions the first few entries
656 * should be capped in a consistent fashion between
657 * repulsion, dispersion and Coulomb to avoid accidental
658 * negative values in the total energy.
659 * The table generation code in tables.c does this.
660 * With user tbales the user should take care of this.
662 if (epot != epot || epot > GMX_REAL_MAX)
664 bEnergyOutOfBounds = TRUE;
666 if (bEnergyOutOfBounds)
670 fprintf(debug, "\n time %.3f, step %d: non-finite energy %f, using exp(-bU)=0\n", t, step, epot);
676 embU = exp(-beta*epot);
678 /* Determine the weighted energy contributions of each energy group */
680 sum_UgembU[e++] += epot*embU;
683 for (i = 0; i < ngid; i++)
686 (enerd->grpp.ener[egBHAMSR][GID(i, gid_tp, ngid)] +
687 enerd->grpp.ener[egBHAMLR][GID(i, gid_tp, ngid)])*embU;
692 for (i = 0; i < ngid; i++)
695 (enerd->grpp.ener[egLJSR][GID(i, gid_tp, ngid)] +
696 enerd->grpp.ener[egLJLR][GID(i, gid_tp, ngid)])*embU;
701 sum_UgembU[e++] += enerd->term[F_DISPCORR]*embU;
705 for (i = 0; i < ngid; i++)
708 (enerd->grpp.ener[egCOULSR][GID(i, gid_tp, ngid)] +
709 enerd->grpp.ener[egCOULLR][GID(i, gid_tp, ngid)])*embU;
713 sum_UgembU[e++] += enerd->term[F_RF_EXCL]*embU;
715 if (EEL_FULL(fr->eeltype))
717 sum_UgembU[e++] += enerd->term[F_COUL_RECIP]*embU;
722 if (embU == 0 || beta*epot > bU_bin_limit)
728 i = (int)((bU_logV_bin_limit
729 - (beta*epot - logV + refvolshift))*invbinw
737 realloc_bins(&bin, &nbin, i+10);
744 fprintf(debug, "TPI %7d %12.5e %12.5f %12.5f %12.5f\n",
745 step, epot, x_tp[XX], x_tp[YY], x_tp[ZZ]);
748 if (dump_pdb && epot <= dump_ener)
750 sprintf(str, "t%g_step%d.pdb", t, step);
751 sprintf(str2, "t: %f step %d ener: %f", t, step, epot);
752 write_sto_conf_mtop(str, str2, top_global, state->x, state->v,
753 inputrec->ePBC, state->box);
760 /* When running in parallel sum the energies over the processes */
761 gmx_sumd(1, &sum_embU, cr);
762 gmx_sumd(nener, sum_UgembU, cr);
767 VembU_all += V*sum_embU/nsteps;
771 if (bVerbose || frame%10 == 0 || frame < 10)
773 fprintf(stderr, "mu %10.3e <mu> %10.3e\n",
774 -log(sum_embU/nsteps)/beta, -log(VembU_all/V_all)/beta);
777 fprintf(fp_tpi, "%10.3f %12.5e %12.5e %12.5e %12.5e",
779 VembU_all == 0 ? 20/beta : -log(VembU_all/V_all)/beta,
780 sum_embU == 0 ? 20/beta : -log(sum_embU/nsteps)/beta,
782 for (e = 0; e < nener; e++)
784 fprintf(fp_tpi, " %12.5e", sum_UgembU[e]/nsteps);
786 fprintf(fp_tpi, "\n");
790 bNotLastFrame = read_next_frame(oenv, status, &rerun_fr);
791 } /* End of the loop */
792 walltime_accounting_end(walltime_accounting);
798 gmx_fio_fclose(fp_tpi);
803 fprintf(fplog, "\n");
804 fprintf(fplog, " <V> = %12.5e nm^3\n", V_all/frame);
805 fprintf(fplog, " <mu> = %12.5e kJ/mol\n", -log(VembU_all/V_all)/beta);
808 /* Write the Boltzmann factor histogram */
811 /* When running in parallel sum the bins over the processes */
814 realloc_bins(&bin, &nbin, i);
815 gmx_sumd(nbin, bin, cr);
819 fp_tpi = xvgropen(opt2fn("-tpid", nfile, fnm),
820 "TPI energy distribution",
821 "\\betaU - log(V/<V>)", "count", oenv);
822 sprintf(str, "number \\betaU > %g: %9.3e", bU_bin_limit, bin[0]);
823 xvgr_subtitle(fp_tpi, str, oenv);
824 xvgr_legend(fp_tpi, 2, (const char **)tpid_leg, oenv);
825 for (i = nbin-1; i > 0; i--)
827 bUlogV = -i/invbinw + bU_logV_bin_limit - refvolshift + log(V_all/frame);
828 fprintf(fp_tpi, "%6.2f %10d %12.5e\n",
831 bin[i]*exp(-bUlogV)*V_all/VembU_all);
833 gmx_fio_fclose(fp_tpi);
839 walltime_accounting_set_nsteps_done(walltime_accounting, frame*inputrec->nsteps);