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50 #include "chargegroup.h"
55 #include "gmx_fatal.h"
69 #include "gmx_random.h"
74 #include "mtop_util.h"
78 #include "gromacs/fileio/confio.h"
79 #include "gromacs/fileio/gmxfio.h"
80 #include "gromacs/fileio/trxio.h"
81 #include "gromacs/timing/wallcycle.h"
82 #include "gromacs/timing/walltime_accounting.h"
85 #include "gromacs/simd/general_x86_sse2.h"
89 static void global_max(t_commrec *cr, int *n)
93 snew(sum, cr->nnodes);
95 gmx_sumi(cr->nnodes, sum, cr);
96 for (i = 0; i < cr->nnodes; i++)
104 static void realloc_bins(double **bin, int *nbin, int nbin_new)
108 if (nbin_new != *nbin)
110 srenew(*bin, nbin_new);
111 for (i = *nbin; i < nbin_new; i++)
119 double do_tpi(FILE *fplog, t_commrec *cr,
120 int nfile, const t_filenm fnm[],
121 const output_env_t oenv, gmx_bool bVerbose, gmx_bool gmx_unused bCompact,
122 int gmx_unused nstglobalcomm,
123 gmx_vsite_t gmx_unused *vsite, gmx_constr_t gmx_unused constr,
124 int gmx_unused stepout,
125 t_inputrec *inputrec,
126 gmx_mtop_t *top_global, t_fcdata *fcd,
129 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
130 gmx_edsam_t gmx_unused ed,
132 int gmx_unused repl_ex_nst, int gmx_unused repl_ex_nex, int gmx_unused repl_ex_seed,
133 gmx_membed_t gmx_unused membed,
134 real gmx_unused cpt_period, real gmx_unused max_hours,
135 const char gmx_unused *deviceOptions,
136 unsigned long gmx_unused Flags,
137 gmx_walltime_accounting_t walltime_accounting)
139 const char *TPI = "Test Particle Insertion";
141 gmx_groups_t *groups;
142 gmx_enerdata_t *enerd;
144 real lambda, t, temp, beta, drmax, epot;
145 double embU, sum_embU, *sum_UgembU, V, V_all, VembU_all;
148 gmx_bool bDispCorr, bCharge, bRFExcl, bNotLastFrame, bStateChanged, bNS, bOurStep;
149 tensor force_vir, shake_vir, vir, pres;
150 int cg_tp, a_tp0, a_tp1, ngid, gid_tp, nener, e;
152 rvec mu_tot, x_init, dx, x_tp;
153 int nnodes, frame, nsteps, step;
157 char *ptr, *dump_pdb, **leg, str[STRLEN], str2[STRLEN];
158 double dbl, dump_ener;
160 int nat_cavity = 0, d;
161 real *mass_cavity = NULL, mass_tot;
163 double invbinw, *bin, refvolshift, logV, bUlogV;
164 real dvdl, prescorr, enercorr, dvdlcorr;
165 gmx_bool bEnergyOutOfBounds;
166 const char *tpid_leg[2] = {"direct", "reweighted"};
168 /* Since there is no upper limit to the insertion energies,
169 * we need to set an upper limit for the distribution output.
171 real bU_bin_limit = 50;
172 real bU_logV_bin_limit = bU_bin_limit + 10;
176 top = gmx_mtop_generate_local_top(top_global, inputrec);
178 groups = &top_global->groups;
180 bCavity = (inputrec->eI == eiTPIC);
183 ptr = getenv("GMX_TPIC_MASSES");
190 /* Read (multiple) masses from env var GMX_TPIC_MASSES,
191 * The center of mass of the last atoms is then used for TPIC.
194 while (sscanf(ptr, "%lf%n", &dbl, &i) > 0)
196 srenew(mass_cavity, nat_cavity+1);
197 mass_cavity[nat_cavity] = dbl;
198 fprintf(fplog, "mass[%d] = %f\n",
199 nat_cavity+1, mass_cavity[nat_cavity]);
205 gmx_fatal(FARGS, "Found %d masses in GMX_TPIC_MASSES", nat_cavity);
211 init_em(fplog,TPI,inputrec,&lambda,nrnb,mu_tot,
212 state->box,fr,mdatoms,top,cr,nfile,fnm,NULL,NULL);*/
213 /* We never need full pbc for TPI */
215 /* Determine the temperature for the Boltzmann weighting */
216 temp = inputrec->opts.ref_t[0];
219 for (i = 1; (i < inputrec->opts.ngtc); i++)
221 if (inputrec->opts.ref_t[i] != temp)
223 fprintf(fplog, "\nWARNING: The temperatures of the different temperature coupling groups are not identical\n\n");
224 fprintf(stderr, "\nWARNING: The temperatures of the different temperature coupling groups are not identical\n\n");
228 "\n The temperature for test particle insertion is %.3f K\n\n",
231 beta = 1.0/(BOLTZ*temp);
233 /* Number of insertions per frame */
234 nsteps = inputrec->nsteps;
236 /* Use the same neighborlist with more insertions points
237 * in a sphere of radius drmax around the initial point
239 /* This should be a proper mdp parameter */
240 drmax = inputrec->rtpi;
242 /* An environment variable can be set to dump all configurations
243 * to pdb with an insertion energy <= this value.
245 dump_pdb = getenv("GMX_TPI_DUMP");
249 sscanf(dump_pdb, "%lf", &dump_ener);
252 atoms2md(top_global, inputrec, 0, NULL, 0, top_global->natoms, mdatoms);
253 update_mdatoms(mdatoms, inputrec->fepvals->init_lambda);
256 init_enerdata(groups->grps[egcENER].nr, inputrec->fepvals->n_lambda, enerd);
257 snew(f, top_global->natoms);
259 /* Print to log file */
260 walltime_accounting_start(walltime_accounting);
261 print_date_and_time(fplog, cr->nodeid,
262 "Started Test Particle Insertion",
263 walltime_accounting);
264 wallcycle_start(wcycle, ewcRUN);
266 /* The last charge group is the group to be inserted */
267 cg_tp = top->cgs.nr - 1;
268 a_tp0 = top->cgs.index[cg_tp];
269 a_tp1 = top->cgs.index[cg_tp+1];
272 fprintf(debug, "TPI cg %d, atoms %d-%d\n", cg_tp, a_tp0, a_tp1);
274 if (a_tp1 - a_tp0 > 1 &&
275 (inputrec->rlist < inputrec->rcoulomb ||
276 inputrec->rlist < inputrec->rvdw))
278 gmx_fatal(FARGS, "Can not do TPI for multi-atom molecule with a twin-range cut-off");
280 snew(x_mol, a_tp1-a_tp0);
282 bDispCorr = (inputrec->eDispCorr != edispcNO);
284 for (i = a_tp0; i < a_tp1; i++)
286 /* Copy the coordinates of the molecule to be insterted */
287 copy_rvec(state->x[i], x_mol[i-a_tp0]);
288 /* Check if we need to print electrostatic energies */
289 bCharge |= (mdatoms->chargeA[i] != 0 ||
290 (mdatoms->chargeB && mdatoms->chargeB[i] != 0));
292 bRFExcl = (bCharge && EEL_RF(fr->eeltype) && fr->eeltype != eelRF_NEC);
294 calc_cgcm(fplog, cg_tp, cg_tp+1, &(top->cgs), state->x, fr->cg_cm);
297 if (norm(fr->cg_cm[cg_tp]) > 0.5*inputrec->rlist && fplog)
299 fprintf(fplog, "WARNING: Your TPI molecule is not centered at 0,0,0\n");
300 fprintf(stderr, "WARNING: Your TPI molecule is not centered at 0,0,0\n");
305 /* Center the molecule to be inserted at zero */
306 for (i = 0; i < a_tp1-a_tp0; i++)
308 rvec_dec(x_mol[i], fr->cg_cm[cg_tp]);
314 fprintf(fplog, "\nWill insert %d atoms %s partial charges\n",
315 a_tp1-a_tp0, bCharge ? "with" : "without");
317 fprintf(fplog, "\nWill insert %d times in each frame of %s\n",
318 nsteps, opt2fn("-rerun", nfile, fnm));
323 if (inputrec->nstlist > 1)
325 if (drmax == 0 && a_tp1-a_tp0 == 1)
327 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);
331 fprintf(fplog, "Will use the same neighborlist for %d insertions in a sphere of radius %f\n", inputrec->nstlist, drmax);
339 fprintf(fplog, "Will insert randomly in a sphere of radius %f around the center of the cavity\n", drmax);
343 ngid = groups->grps[egcENER].nr;
344 gid_tp = GET_CGINFO_GID(fr->cginfo[cg_tp]);
357 if (EEL_FULL(fr->eeltype))
362 snew(sum_UgembU, nener);
364 /* Initialize random generator */
365 tpi_rand = gmx_rng_init(inputrec->ld_seed);
369 fp_tpi = xvgropen(opt2fn("-tpi", nfile, fnm),
370 "TPI energies", "Time (ps)",
371 "(kJ mol\\S-1\\N) / (nm\\S3\\N)", oenv);
372 xvgr_subtitle(fp_tpi, "f. are averages over one frame", oenv);
375 sprintf(str, "-kT log(<Ve\\S-\\betaU\\N>/<V>)");
376 leg[e++] = strdup(str);
377 sprintf(str, "f. -kT log<e\\S-\\betaU\\N>");
378 leg[e++] = strdup(str);
379 sprintf(str, "f. <e\\S-\\betaU\\N>");
380 leg[e++] = strdup(str);
381 sprintf(str, "f. V");
382 leg[e++] = strdup(str);
383 sprintf(str, "f. <Ue\\S-\\betaU\\N>");
384 leg[e++] = strdup(str);
385 for (i = 0; i < ngid; i++)
387 sprintf(str, "f. <U\\sVdW %s\\Ne\\S-\\betaU\\N>",
388 *(groups->grpname[groups->grps[egcENER].nm_ind[i]]));
389 leg[e++] = strdup(str);
393 sprintf(str, "f. <U\\sdisp c\\Ne\\S-\\betaU\\N>");
394 leg[e++] = strdup(str);
398 for (i = 0; i < ngid; i++)
400 sprintf(str, "f. <U\\sCoul %s\\Ne\\S-\\betaU\\N>",
401 *(groups->grpname[groups->grps[egcENER].nm_ind[i]]));
402 leg[e++] = strdup(str);
406 sprintf(str, "f. <U\\sRF excl\\Ne\\S-\\betaU\\N>");
407 leg[e++] = strdup(str);
409 if (EEL_FULL(fr->eeltype))
411 sprintf(str, "f. <U\\sCoul recip\\Ne\\S-\\betaU\\N>");
412 leg[e++] = strdup(str);
415 xvgr_legend(fp_tpi, 4+nener, (const char**)leg, oenv);
416 for (i = 0; i < 4+nener; i++)
430 bNotLastFrame = read_first_frame(oenv, &status, opt2fn("-rerun", nfile, fnm),
431 &rerun_fr, TRX_NEED_X);
434 if (rerun_fr.natoms - (bCavity ? nat_cavity : 0) !=
435 mdatoms->nr - (a_tp1 - a_tp0))
437 gmx_fatal(FARGS, "Number of atoms in trajectory (%d)%s "
438 "is not equal the number in the run input file (%d) "
439 "minus the number of atoms to insert (%d)\n",
440 rerun_fr.natoms, bCavity ? " minus one" : "",
441 mdatoms->nr, a_tp1-a_tp0);
444 refvolshift = log(det(rerun_fr.box));
447 /* Make sure we don't detect SSE overflow generated before this point */
448 gmx_mm_check_and_reset_overflow();
451 while (bNotLastFrame)
453 lambda = rerun_fr.lambda;
457 for (e = 0; e < nener; e++)
462 /* Copy the coordinates from the input trajectory */
463 for (i = 0; i < rerun_fr.natoms; i++)
465 copy_rvec(rerun_fr.x[i], state->x[i]);
467 copy_mat(rerun_fr.box, state->box);
472 bStateChanged = TRUE;
474 for (step = 0; step < nsteps; step++)
476 /* In parallel all nodes generate all random configurations.
477 * In that way the result is identical to a single cpu tpi run.
481 /* Random insertion in the whole volume */
482 bNS = (step % inputrec->nstlist == 0);
485 /* Generate a random position in the box */
486 x_init[XX] = gmx_rng_uniform_real(tpi_rand)*state->box[XX][XX];
487 x_init[YY] = gmx_rng_uniform_real(tpi_rand)*state->box[YY][YY];
488 x_init[ZZ] = gmx_rng_uniform_real(tpi_rand)*state->box[ZZ][ZZ];
490 if (inputrec->nstlist == 1)
492 copy_rvec(x_init, x_tp);
496 /* Generate coordinates within |dx|=drmax of x_init */
499 dx[XX] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
500 dx[YY] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
501 dx[ZZ] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
503 while (norm2(dx) > drmax*drmax);
504 rvec_add(x_init, dx, x_tp);
509 /* Random insertion around a cavity location
510 * given by the last coordinate of the trajectory.
516 /* Copy the location of the cavity */
517 copy_rvec(rerun_fr.x[rerun_fr.natoms-1], x_init);
521 /* Determine the center of mass of the last molecule */
524 for (i = 0; i < nat_cavity; i++)
526 for (d = 0; d < DIM; d++)
529 mass_cavity[i]*rerun_fr.x[rerun_fr.natoms-nat_cavity+i][d];
531 mass_tot += mass_cavity[i];
533 for (d = 0; d < DIM; d++)
535 x_init[d] /= mass_tot;
539 /* Generate coordinates within |dx|=drmax of x_init */
542 dx[XX] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
543 dx[YY] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
544 dx[ZZ] = (2*gmx_rng_uniform_real(tpi_rand) - 1)*drmax;
546 while (norm2(dx) > drmax*drmax);
547 rvec_add(x_init, dx, x_tp);
550 if (a_tp1 - a_tp0 == 1)
552 /* Insert a single atom, just copy the insertion location */
553 copy_rvec(x_tp, state->x[a_tp0]);
557 /* Copy the coordinates from the top file */
558 for (i = a_tp0; i < a_tp1; i++)
560 copy_rvec(x_mol[i-a_tp0], state->x[i]);
562 /* Rotate the molecule randomly */
563 rotate_conf(a_tp1-a_tp0, state->x+a_tp0, NULL,
564 2*M_PI*gmx_rng_uniform_real(tpi_rand),
565 2*M_PI*gmx_rng_uniform_real(tpi_rand),
566 2*M_PI*gmx_rng_uniform_real(tpi_rand));
567 /* Shift to the insertion location */
568 for (i = a_tp0; i < a_tp1; i++)
570 rvec_inc(state->x[i], x_tp);
574 /* Check if this insertion belongs to this node */
578 switch (inputrec->eI)
581 bOurStep = ((step / inputrec->nstlist) % nnodes == cr->nodeid);
584 bOurStep = (step % nnodes == cr->nodeid);
587 gmx_fatal(FARGS, "Unknown integrator %s", ei_names[inputrec->eI]);
592 /* Clear some matrix variables */
593 clear_mat(force_vir);
594 clear_mat(shake_vir);
598 /* Set the charge group center of mass of the test particle */
599 copy_rvec(x_init, fr->cg_cm[top->cgs.nr-1]);
601 /* Calc energy (no forces) on new positions.
602 * Since we only need the intermolecular energy
603 * and the RF exclusion terms of the inserted molecule occur
604 * within a single charge group we can pass NULL for the graph.
605 * This also avoids shifts that would move charge groups
608 * Some checks above ensure than we can not have
609 * twin-range interactions together with nstlist > 1,
610 * therefore we do not need to remember the LR energies.
612 /* Make do_force do a single node force calculation */
614 do_force(fplog, cr, inputrec,
615 step, nrnb, wcycle, top, &top_global->groups,
616 state->box, state->x, &state->hist,
617 f, force_vir, mdatoms, enerd, fcd,
619 NULL, fr, NULL, mu_tot, t, NULL, NULL, FALSE,
620 GMX_FORCE_NONBONDED | GMX_FORCE_ENERGY |
621 (bNS ? GMX_FORCE_DYNAMICBOX | GMX_FORCE_NS | GMX_FORCE_DO_LR : 0) |
622 (bStateChanged ? GMX_FORCE_STATECHANGED : 0));
624 bStateChanged = FALSE;
627 /* Calculate long range corrections to pressure and energy */
628 calc_dispcorr(fplog, inputrec, fr, step, top_global->natoms, state->box,
629 lambda, pres, vir, &prescorr, &enercorr, &dvdlcorr);
630 /* figure out how to rearrange the next 4 lines MRS 8/4/2009 */
631 enerd->term[F_DISPCORR] = enercorr;
632 enerd->term[F_EPOT] += enercorr;
633 enerd->term[F_PRES] += prescorr;
634 enerd->term[F_DVDL_VDW] += dvdlcorr;
636 epot = enerd->term[F_EPOT];
637 bEnergyOutOfBounds = FALSE;
639 /* With SSE the energy can overflow, check for this */
640 if (gmx_mm_check_and_reset_overflow())
644 fprintf(debug, "Found an SSE overflow, assuming the energy is out of bounds\n");
646 bEnergyOutOfBounds = TRUE;
649 /* If the compiler doesn't optimize this check away
650 * we catch the NAN energies.
651 * The epot>GMX_REAL_MAX check catches inf values,
652 * which should nicely result in embU=0 through the exp below,
653 * but it does not hurt to check anyhow.
655 /* Non-bonded Interaction usually diverge at r=0.
656 * With tabulated interaction functions the first few entries
657 * should be capped in a consistent fashion between
658 * repulsion, dispersion and Coulomb to avoid accidental
659 * negative values in the total energy.
660 * The table generation code in tables.c does this.
661 * With user tbales the user should take care of this.
663 if (epot != epot || epot > GMX_REAL_MAX)
665 bEnergyOutOfBounds = TRUE;
667 if (bEnergyOutOfBounds)
671 fprintf(debug, "\n time %.3f, step %d: non-finite energy %f, using exp(-bU)=0\n", t, step, epot);
677 embU = exp(-beta*epot);
679 /* Determine the weighted energy contributions of each energy group */
681 sum_UgembU[e++] += epot*embU;
684 for (i = 0; i < ngid; i++)
687 (enerd->grpp.ener[egBHAMSR][GID(i, gid_tp, ngid)] +
688 enerd->grpp.ener[egBHAMLR][GID(i, gid_tp, ngid)])*embU;
693 for (i = 0; i < ngid; i++)
696 (enerd->grpp.ener[egLJSR][GID(i, gid_tp, ngid)] +
697 enerd->grpp.ener[egLJLR][GID(i, gid_tp, ngid)])*embU;
702 sum_UgembU[e++] += enerd->term[F_DISPCORR]*embU;
706 for (i = 0; i < ngid; i++)
709 (enerd->grpp.ener[egCOULSR][GID(i, gid_tp, ngid)] +
710 enerd->grpp.ener[egCOULLR][GID(i, gid_tp, ngid)])*embU;
714 sum_UgembU[e++] += enerd->term[F_RF_EXCL]*embU;
716 if (EEL_FULL(fr->eeltype))
718 sum_UgembU[e++] += enerd->term[F_COUL_RECIP]*embU;
723 if (embU == 0 || beta*epot > bU_bin_limit)
729 i = (int)((bU_logV_bin_limit
730 - (beta*epot - logV + refvolshift))*invbinw
738 realloc_bins(&bin, &nbin, i+10);
745 fprintf(debug, "TPI %7d %12.5e %12.5f %12.5f %12.5f\n",
746 step, epot, x_tp[XX], x_tp[YY], x_tp[ZZ]);
749 if (dump_pdb && epot <= dump_ener)
751 sprintf(str, "t%g_step%d.pdb", t, step);
752 sprintf(str2, "t: %f step %d ener: %f", t, step, epot);
753 write_sto_conf_mtop(str, str2, top_global, state->x, state->v,
754 inputrec->ePBC, state->box);
761 /* When running in parallel sum the energies over the processes */
762 gmx_sumd(1, &sum_embU, cr);
763 gmx_sumd(nener, sum_UgembU, cr);
768 VembU_all += V*sum_embU/nsteps;
772 if (bVerbose || frame%10 == 0 || frame < 10)
774 fprintf(stderr, "mu %10.3e <mu> %10.3e\n",
775 -log(sum_embU/nsteps)/beta, -log(VembU_all/V_all)/beta);
778 fprintf(fp_tpi, "%10.3f %12.5e %12.5e %12.5e %12.5e",
780 VembU_all == 0 ? 20/beta : -log(VembU_all/V_all)/beta,
781 sum_embU == 0 ? 20/beta : -log(sum_embU/nsteps)/beta,
783 for (e = 0; e < nener; e++)
785 fprintf(fp_tpi, " %12.5e", sum_UgembU[e]/nsteps);
787 fprintf(fp_tpi, "\n");
791 bNotLastFrame = read_next_frame(oenv, status, &rerun_fr);
792 } /* End of the loop */
793 walltime_accounting_end(walltime_accounting);
799 gmx_fio_fclose(fp_tpi);
804 fprintf(fplog, "\n");
805 fprintf(fplog, " <V> = %12.5e nm^3\n", V_all/frame);
806 fprintf(fplog, " <mu> = %12.5e kJ/mol\n", -log(VembU_all/V_all)/beta);
809 /* Write the Boltzmann factor histogram */
812 /* When running in parallel sum the bins over the processes */
815 realloc_bins(&bin, &nbin, i);
816 gmx_sumd(nbin, bin, cr);
820 fp_tpi = xvgropen(opt2fn("-tpid", nfile, fnm),
821 "TPI energy distribution",
822 "\\betaU - log(V/<V>)", "count", oenv);
823 sprintf(str, "number \\betaU > %g: %9.3e", bU_bin_limit, bin[0]);
824 xvgr_subtitle(fp_tpi, str, oenv);
825 xvgr_legend(fp_tpi, 2, (const char **)tpid_leg, oenv);
826 for (i = nbin-1; i > 0; i--)
828 bUlogV = -i/invbinw + bU_logV_bin_limit - refvolshift + log(V_all/frame);
829 fprintf(fp_tpi, "%6.2f %10d %12.5e\n",
832 bin[i]*exp(-bUlogV)*V_all/VembU_all);
834 gmx_fio_fclose(fp_tpi);
840 walltime_accounting_set_nsteps_done(walltime_accounting, frame*inputrec->nsteps);