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39 * \brief This file defines the integrator for test particle insertion
41 * \author Berk Hess <hess@kth.se>
42 * \ingroup module_mdrun
55 #include "gromacs/commandline/filenm.h"
56 #include "gromacs/domdec/dlbtiming.h"
57 #include "gromacs/domdec/domdec.h"
58 #include "gromacs/ewald/pme.h"
59 #include "gromacs/fileio/confio.h"
60 #include "gromacs/fileio/trxio.h"
61 #include "gromacs/fileio/xvgr.h"
62 #include "gromacs/gmxlib/chargegroup.h"
63 #include "gromacs/gmxlib/conformation_utilities.h"
64 #include "gromacs/gmxlib/network.h"
65 #include "gromacs/gmxlib/nrnb.h"
66 #include "gromacs/math/units.h"
67 #include "gromacs/math/vec.h"
68 #include "gromacs/mdlib/constr.h"
69 #include "gromacs/mdlib/dispersioncorrection.h"
70 #include "gromacs/mdlib/energyoutput.h"
71 #include "gromacs/mdlib/force.h"
72 #include "gromacs/mdlib/force_flags.h"
73 #include "gromacs/mdlib/mdatoms.h"
74 #include "gromacs/mdlib/tgroup.h"
75 #include "gromacs/mdlib/update.h"
76 #include "gromacs/mdlib/vsite.h"
77 #include "gromacs/mdrunutility/printtime.h"
78 #include "gromacs/mdtypes/commrec.h"
79 #include "gromacs/mdtypes/forcerec.h"
80 #include "gromacs/mdtypes/group.h"
81 #include "gromacs/mdtypes/inputrec.h"
82 #include "gromacs/mdtypes/md_enums.h"
83 #include "gromacs/mdtypes/mdrunoptions.h"
84 #include "gromacs/mdtypes/state.h"
85 #include "gromacs/pbcutil/pbc.h"
86 #include "gromacs/random/threefry.h"
87 #include "gromacs/random/uniformrealdistribution.h"
88 #include "gromacs/timing/wallcycle.h"
89 #include "gromacs/timing/walltime_accounting.h"
90 #include "gromacs/topology/mtop_util.h"
91 #include "gromacs/trajectory/trajectoryframe.h"
92 #include "gromacs/utility/cstringutil.h"
93 #include "gromacs/utility/fatalerror.h"
94 #include "gromacs/utility/gmxassert.h"
95 #include "gromacs/utility/logger.h"
96 #include "gromacs/utility/smalloc.h"
98 #include "integrator.h"
100 //! Global max algorithm
101 static void global_max(t_commrec *cr, int *n)
105 snew(sum, cr->nnodes);
106 sum[cr->nodeid] = *n;
107 gmx_sumi(cr->nnodes, sum, cr);
108 for (i = 0; i < cr->nnodes; i++)
110 *n = std::max(*n, sum[i]);
116 //! Reallocate arrays.
117 static void realloc_bins(double **bin, int *nbin, int nbin_new)
121 if (nbin_new != *nbin)
123 srenew(*bin, nbin_new);
124 for (i = *nbin; i < nbin_new; i++)
139 PaddedVector<gmx::RVec> f {};
140 real lambda, t, temp, beta, drmax, epot;
141 double embU, sum_embU, *sum_UgembU, V, V_all, VembU_all;
144 gmx_bool bDispCorr, bCharge, bRFExcl, bNotLastFrame, bStateChanged, bNS;
145 tensor force_vir, shake_vir, vir, pres;
146 int cg_tp, a_tp0, a_tp1, ngid, gid_tp, nener, e;
148 rvec mu_tot, x_init, dx, x_tp;
150 int64_t frame_step_prev, frame_step;
151 int64_t nsteps, stepblocksize = 0, step;
154 FILE *fp_tpi = nullptr;
155 char *ptr, *dump_pdb, **leg, str[STRLEN], str2[STRLEN];
156 double dbl, dump_ener;
158 int nat_cavity = 0, d;
159 real *mass_cavity = nullptr, mass_tot;
161 double invbinw, *bin, refvolshift, logV, bUlogV;
162 real prescorr, enercorr, dvdlcorr;
163 gmx_bool bEnergyOutOfBounds;
164 const char *tpid_leg[2] = {"direct", "reweighted"};
165 auto mdatoms = mdAtoms->mdatoms();
167 GMX_UNUSED_VALUE(outputProvider);
169 GMX_LOG(mdlog.info).asParagraph().
170 appendText("Note that it is planned to change the command gmx mdrun -tpi "
171 "(and -tpic) to make the functionality available in a different "
172 "form in a future version of GROMACS, e.g. gmx test-particle-insertion.");
174 /* Since there is no upper limit to the insertion energies,
175 * we need to set an upper limit for the distribution output.
177 real bU_bin_limit = 50;
178 real bU_logV_bin_limit = bU_bin_limit + 10;
180 if (inputrec->cutoff_scheme == ecutsVERLET)
182 gmx_fatal(FARGS, "TPI does not work (yet) with the Verlet cut-off scheme");
187 gmx_mtop_generate_local_top(*top_global, &top, inputrec->efep != efepNO);
189 SimulationGroups *groups = &top_global->groups;
191 bCavity = (inputrec->eI == eiTPIC);
194 ptr = getenv("GMX_TPIC_MASSES");
201 /* Read (multiple) masses from env var GMX_TPIC_MASSES,
202 * The center of mass of the last atoms is then used for TPIC.
205 while (sscanf(ptr, "%20lf%n", &dbl, &i) > 0)
207 srenew(mass_cavity, nat_cavity+1);
208 mass_cavity[nat_cavity] = dbl;
209 fprintf(fplog, "mass[%d] = %f\n",
210 nat_cavity+1, mass_cavity[nat_cavity]);
216 gmx_fatal(FARGS, "Found %d masses in GMX_TPIC_MASSES", nat_cavity);
222 init_em(fplog,TPI,inputrec,&lambda,nrnb,mu_tot,
223 state_global->box,fr,mdatoms,top,cr,nfile,fnm,NULL,NULL);*/
224 /* We never need full pbc for TPI */
226 /* Determine the temperature for the Boltzmann weighting */
227 temp = inputrec->opts.ref_t[0];
230 for (i = 1; (i < inputrec->opts.ngtc); i++)
232 if (inputrec->opts.ref_t[i] != temp)
234 fprintf(fplog, "\nWARNING: The temperatures of the different temperature coupling groups are not identical\n\n");
235 fprintf(stderr, "\nWARNING: The temperatures of the different temperature coupling groups are not identical\n\n");
239 "\n The temperature for test particle insertion is %.3f K\n\n",
242 beta = 1.0/(BOLTZ*temp);
244 /* Number of insertions per frame */
245 nsteps = inputrec->nsteps;
247 /* Use the same neighborlist with more insertions points
248 * in a sphere of radius drmax around the initial point
250 /* This should be a proper mdp parameter */
251 drmax = inputrec->rtpi;
253 /* An environment variable can be set to dump all configurations
254 * to pdb with an insertion energy <= this value.
256 dump_pdb = getenv("GMX_TPI_DUMP");
260 sscanf(dump_pdb, "%20lf", &dump_ener);
263 atoms2md(top_global, inputrec, -1, nullptr, top_global->natoms, mdAtoms);
264 update_mdatoms(mdatoms, inputrec->fepvals->init_lambda);
266 f.resizeWithPadding(top_global->natoms);
268 /* Print to log file */
269 walltime_accounting_start_time(walltime_accounting);
270 wallcycle_start(wcycle, ewcRUN);
271 print_start(fplog, cr, walltime_accounting, "Test Particle Insertion");
273 /* The last charge group is the group to be inserted */
274 cg_tp = top.cgs.nr - 1;
275 a_tp0 = top.cgs.index[cg_tp];
276 a_tp1 = top.cgs.index[cg_tp+1];
279 fprintf(debug, "TPI cg %d, atoms %d-%d\n", cg_tp, a_tp0, a_tp1);
282 GMX_RELEASE_ASSERT(inputrec->rcoulomb <= inputrec->rlist && inputrec->rvdw <= inputrec->rlist, "Twin-range interactions are not supported with TPI");
284 snew(x_mol, a_tp1-a_tp0);
286 bDispCorr = (inputrec->eDispCorr != edispcNO);
288 auto x = makeArrayRef(state_global->x);
289 for (i = a_tp0; i < a_tp1; i++)
291 /* Copy the coordinates of the molecule to be insterted */
292 copy_rvec(x[i], x_mol[i-a_tp0]);
293 /* Check if we need to print electrostatic energies */
294 bCharge |= (mdatoms->chargeA[i] != 0 ||
295 ((mdatoms->chargeB != nullptr) && mdatoms->chargeB[i] != 0));
297 bRFExcl = (bCharge && EEL_RF(fr->ic->eeltype));
299 calc_cgcm(fplog, cg_tp, cg_tp+1, &(top.cgs), state_global->x.rvec_array(), fr->cg_cm);
302 if (norm(fr->cg_cm[cg_tp]) > 0.5*inputrec->rlist && fplog)
304 fprintf(fplog, "WARNING: Your TPI molecule is not centered at 0,0,0\n");
305 fprintf(stderr, "WARNING: Your TPI molecule is not centered at 0,0,0\n");
310 /* Center the molecule to be inserted at zero */
311 for (i = 0; i < a_tp1-a_tp0; i++)
313 rvec_dec(x_mol[i], fr->cg_cm[cg_tp]);
319 fprintf(fplog, "\nWill insert %d atoms %s partial charges\n",
320 a_tp1-a_tp0, bCharge ? "with" : "without");
322 fprintf(fplog, "\nWill insert %" PRId64 " times in each frame of %s\n",
323 nsteps, opt2fn("-rerun", nfile, fnm));
328 if (inputrec->nstlist > 1)
330 if (drmax == 0 && a_tp1-a_tp0 == 1)
332 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);
336 fprintf(fplog, "Will use the same neighborlist for %d insertions in a sphere of radius %f\n", inputrec->nstlist, drmax);
344 fprintf(fplog, "Will insert randomly in a sphere of radius %f around the center of the cavity\n", drmax);
348 ngid = groups->groups[SimulationAtomGroupType::EnergyOutput].nr;
349 gid_tp = GET_CGINFO_GID(fr->cginfo[cg_tp]);
362 if (EEL_FULL(fr->ic->eeltype))
367 snew(sum_UgembU, nener);
369 /* Copy the random seed set by the user */
370 seed = inputrec->ld_seed;
372 gmx::ThreeFry2x64<16> rng(seed, gmx::RandomDomain::TestParticleInsertion); // 16 bits internal counter => 2^16 * 2 = 131072 values per stream
373 gmx::UniformRealDistribution<real> dist;
377 fp_tpi = xvgropen(opt2fn("-tpi", nfile, fnm),
378 "TPI energies", "Time (ps)",
379 "(kJ mol\\S-1\\N) / (nm\\S3\\N)", oenv);
380 xvgr_subtitle(fp_tpi, "f. are averages over one frame", oenv);
383 sprintf(str, "-kT log(<Ve\\S-\\betaU\\N>/<V>)");
384 leg[e++] = gmx_strdup(str);
385 sprintf(str, "f. -kT log<e\\S-\\betaU\\N>");
386 leg[e++] = gmx_strdup(str);
387 sprintf(str, "f. <e\\S-\\betaU\\N>");
388 leg[e++] = gmx_strdup(str);
389 sprintf(str, "f. V");
390 leg[e++] = gmx_strdup(str);
391 sprintf(str, "f. <Ue\\S-\\betaU\\N>");
392 leg[e++] = gmx_strdup(str);
393 for (i = 0; i < ngid; i++)
395 sprintf(str, "f. <U\\sVdW %s\\Ne\\S-\\betaU\\N>",
396 *(groups->groupNames[groups->groups[SimulationAtomGroupType::EnergyOutput].nm_ind[i]]));
397 leg[e++] = gmx_strdup(str);
401 sprintf(str, "f. <U\\sdisp c\\Ne\\S-\\betaU\\N>");
402 leg[e++] = gmx_strdup(str);
406 for (i = 0; i < ngid; i++)
408 sprintf(str, "f. <U\\sCoul %s\\Ne\\S-\\betaU\\N>",
409 *(groups->groupNames[groups->groups[SimulationAtomGroupType::EnergyOutput].nm_ind[i]]));
410 leg[e++] = gmx_strdup(str);
414 sprintf(str, "f. <U\\sRF excl\\Ne\\S-\\betaU\\N>");
415 leg[e++] = gmx_strdup(str);
417 if (EEL_FULL(fr->ic->eeltype))
419 sprintf(str, "f. <U\\sCoul recip\\Ne\\S-\\betaU\\N>");
420 leg[e++] = gmx_strdup(str);
423 xvgr_legend(fp_tpi, 4+nener, leg, oenv);
424 for (i = 0; i < 4+nener; i++)
438 /* Avoid frame step numbers <= -1 */
439 frame_step_prev = -1;
441 bNotLastFrame = read_first_frame(oenv, &status, opt2fn("-rerun", nfile, fnm),
442 &rerun_fr, TRX_NEED_X);
445 if (rerun_fr.natoms - (bCavity ? nat_cavity : 0) !=
446 mdatoms->nr - (a_tp1 - a_tp0))
448 gmx_fatal(FARGS, "Number of atoms in trajectory (%d)%s "
449 "is not equal the number in the run input file (%d) "
450 "minus the number of atoms to insert (%d)\n",
451 rerun_fr.natoms, bCavity ? " minus one" : "",
452 mdatoms->nr, a_tp1-a_tp0);
455 refvolshift = log(det(rerun_fr.box));
457 switch (inputrec->eI)
460 stepblocksize = inputrec->nstlist;
466 gmx_fatal(FARGS, "Unknown integrator %s", ei_names[inputrec->eI]);
469 while (bNotLastFrame)
471 frame_step = rerun_fr.step;
472 if (frame_step <= frame_step_prev)
474 /* We don't have step number in the trajectory file,
475 * or we have constant or decreasing step numbers.
476 * Ensure we have increasing step numbers, since we use
477 * the step numbers as a counter for random numbers.
479 frame_step = frame_step_prev + 1;
481 frame_step_prev = frame_step;
483 lambda = rerun_fr.lambda;
487 for (e = 0; e < nener; e++)
492 /* Copy the coordinates from the input trajectory */
493 auto x = makeArrayRef(state_global->x);
494 for (i = 0; i < rerun_fr.natoms; i++)
496 copy_rvec(rerun_fr.x[i], x[i]);
498 copy_mat(rerun_fr.box, state_global->box);
500 V = det(state_global->box);
503 bStateChanged = TRUE;
506 step = cr->nodeid*stepblocksize;
507 while (step < nsteps)
509 /* Restart random engine using the frame and insertion step
511 * Note that we need to draw several random values per iteration,
512 * but by using the internal subcounter functionality of ThreeFry2x64
513 * we can draw 131072 unique 64-bit values before exhausting
514 * the stream. This is a huge margin, and if something still goes
515 * wrong you will get an exception when the stream is exhausted.
517 rng.restart(frame_step, step);
518 dist.reset(); // erase any memory in the distribution
522 /* Random insertion in the whole volume */
523 bNS = (step % inputrec->nstlist == 0);
526 /* Generate a random position in the box */
527 for (d = 0; d < DIM; d++)
529 x_init[d] = dist(rng)*state_global->box[d][d];
533 if (inputrec->nstlist == 1)
535 copy_rvec(x_init, x_tp);
539 /* Generate coordinates within |dx|=drmax of x_init */
542 for (d = 0; d < DIM; d++)
544 dx[d] = (2*dist(rng) - 1)*drmax;
547 while (norm2(dx) > drmax*drmax);
548 rvec_add(x_init, dx, x_tp);
553 /* Random insertion around a cavity location
554 * given by the last coordinate of the trajectory.
560 /* Copy the location of the cavity */
561 copy_rvec(rerun_fr.x[rerun_fr.natoms-1], x_init);
565 /* Determine the center of mass of the last molecule */
568 for (i = 0; i < nat_cavity; i++)
570 for (d = 0; d < DIM; d++)
573 mass_cavity[i]*rerun_fr.x[rerun_fr.natoms-nat_cavity+i][d];
575 mass_tot += mass_cavity[i];
577 for (d = 0; d < DIM; d++)
579 x_init[d] /= mass_tot;
583 /* Generate coordinates within |dx|=drmax of x_init */
586 for (d = 0; d < DIM; d++)
588 dx[d] = (2*dist(rng) - 1)*drmax;
591 while (norm2(dx) > drmax*drmax);
592 rvec_add(x_init, dx, x_tp);
595 if (a_tp1 - a_tp0 == 1)
597 /* Insert a single atom, just copy the insertion location */
598 copy_rvec(x_tp, x[a_tp0]);
602 /* Copy the coordinates from the top file */
603 for (i = a_tp0; i < a_tp1; i++)
605 copy_rvec(x_mol[i-a_tp0], x[i]);
607 /* Rotate the molecule randomly */
608 real angleX = 2*M_PI*dist(rng);
609 real angleY = 2*M_PI*dist(rng);
610 real angleZ = 2*M_PI*dist(rng);
611 rotate_conf(a_tp1-a_tp0, state_global->x.rvec_array()+a_tp0, nullptr,
612 angleX, angleY, angleZ);
613 /* Shift to the insertion location */
614 for (i = a_tp0; i < a_tp1; i++)
616 rvec_inc(x[i], x_tp);
620 /* Clear some matrix variables */
621 clear_mat(force_vir);
622 clear_mat(shake_vir);
626 /* Set the charge group center of mass of the test particle */
627 copy_rvec(x_init, fr->cg_cm[top.cgs.nr-1]);
629 /* Calc energy (no forces) on new positions.
630 * Since we only need the intermolecular energy
631 * and the RF exclusion terms of the inserted molecule occur
632 * within a single charge group we can pass NULL for the graph.
633 * This also avoids shifts that would move charge groups
635 /* Make do_force do a single node force calculation */
638 // TPI might place a particle so close that the potential
639 // is infinite. Since this is intended to happen, we
640 // temporarily suppress any exceptions that the processor
641 // might raise, then restore the old behaviour.
642 std::fenv_t floatingPointEnvironment;
643 std::feholdexcept(&floatingPointEnvironment);
644 do_force(fplog, cr, ms, inputrec, nullptr, nullptr, imdSession,
646 step, nrnb, wcycle, &top,
647 state_global->box, state_global->x.arrayRefWithPadding(), &state_global->hist,
648 f.arrayRefWithPadding(), force_vir, mdatoms, enerd, fcd,
649 state_global->lambda,
650 nullptr, fr, ppForceWorkload, nullptr, mu_tot, t, nullptr,
651 GMX_FORCE_NONBONDED | GMX_FORCE_ENERGY |
652 (bNS ? GMX_FORCE_DYNAMICBOX | GMX_FORCE_NS : 0) |
653 (bStateChanged ? GMX_FORCE_STATECHANGED : 0),
654 DDBalanceRegionHandler(nullptr));
655 std::feclearexcept(FE_DIVBYZERO | FE_INVALID | FE_OVERFLOW);
656 std::feupdateenv(&floatingPointEnvironment);
659 bStateChanged = FALSE;
662 /* Calculate long range corrections to pressure and energy */
663 calc_dispcorr(inputrec, fr, state_global->box,
664 lambda, pres, vir, &prescorr, &enercorr, &dvdlcorr);
665 /* figure out how to rearrange the next 4 lines MRS 8/4/2009 */
666 enerd->term[F_DISPCORR] = enercorr;
667 enerd->term[F_EPOT] += enercorr;
668 enerd->term[F_PRES] += prescorr;
669 enerd->term[F_DVDL_VDW] += dvdlcorr;
671 epot = enerd->term[F_EPOT];
672 bEnergyOutOfBounds = FALSE;
674 /* If the compiler doesn't optimize this check away
675 * we catch the NAN energies.
676 * The epot>GMX_REAL_MAX check catches inf values,
677 * which should nicely result in embU=0 through the exp below,
678 * but it does not hurt to check anyhow.
680 /* Non-bonded Interaction usually diverge at r=0.
681 * With tabulated interaction functions the first few entries
682 * should be capped in a consistent fashion between
683 * repulsion, dispersion and Coulomb to avoid accidental
684 * negative values in the total energy.
685 * The table generation code in tables.c does this.
686 * With user tbales the user should take care of this.
688 if (epot != epot || epot > GMX_REAL_MAX)
690 bEnergyOutOfBounds = TRUE;
692 if (bEnergyOutOfBounds)
696 fprintf(debug, "\n time %.3f, step %d: non-finite energy %f, using exp(-bU)=0\n", t, static_cast<int>(step), epot);
702 // Exponent argument is fine in SP range, but output can be in DP range
703 embU = exp(static_cast<double>(-beta*epot));
705 /* Determine the weighted energy contributions of each energy group */
707 sum_UgembU[e++] += epot*embU;
710 for (i = 0; i < ngid; i++)
713 enerd->grpp.ener[egBHAMSR][GID(i, gid_tp, ngid)]*embU;
718 for (i = 0; i < ngid; i++)
721 enerd->grpp.ener[egLJSR][GID(i, gid_tp, ngid)]*embU;
726 sum_UgembU[e++] += enerd->term[F_DISPCORR]*embU;
730 for (i = 0; i < ngid; i++)
732 sum_UgembU[e++] += enerd->grpp.ener[egCOULSR][GID(i, gid_tp, ngid)] * embU;
736 sum_UgembU[e++] += enerd->term[F_RF_EXCL]*embU;
738 if (EEL_FULL(fr->ic->eeltype))
740 sum_UgembU[e++] += enerd->term[F_COUL_RECIP]*embU;
745 if (embU == 0 || beta*epot > bU_bin_limit)
751 i = gmx::roundToInt((bU_logV_bin_limit
752 - (beta*epot - logV + refvolshift))*invbinw);
759 realloc_bins(&bin, &nbin, i+10);
766 fprintf(debug, "TPI %7d %12.5e %12.5f %12.5f %12.5f\n",
767 static_cast<int>(step), epot, x_tp[XX], x_tp[YY], x_tp[ZZ]);
770 if (dump_pdb && epot <= dump_ener)
772 sprintf(str, "t%g_step%d.pdb", t, static_cast<int>(step));
773 sprintf(str2, "t: %f step %d ener: %f", t, static_cast<int>(step), epot);
774 write_sto_conf_mtop(str, str2, top_global, state_global->x.rvec_array(), state_global->v.rvec_array(),
775 inputrec->ePBC, state_global->box);
779 if ((step/stepblocksize) % cr->nnodes != cr->nodeid)
781 /* Skip all steps assigned to the other MPI ranks */
782 step += (cr->nnodes - 1)*stepblocksize;
788 /* When running in parallel sum the energies over the processes */
789 gmx_sumd(1, &sum_embU, cr);
790 gmx_sumd(nener, sum_UgembU, cr);
795 VembU_all += V*sum_embU/nsteps;
799 if (mdrunOptions.verbose || frame%10 == 0 || frame < 10)
801 fprintf(stderr, "mu %10.3e <mu> %10.3e\n",
802 -log(sum_embU/nsteps)/beta, -log(VembU_all/V_all)/beta);
805 fprintf(fp_tpi, "%10.3f %12.5e %12.5e %12.5e %12.5e",
807 VembU_all == 0 ? 20/beta : -log(VembU_all/V_all)/beta,
808 sum_embU == 0 ? 20/beta : -log(sum_embU/nsteps)/beta,
810 for (e = 0; e < nener; e++)
812 fprintf(fp_tpi, " %12.5e", sum_UgembU[e]/nsteps);
814 fprintf(fp_tpi, "\n");
818 bNotLastFrame = read_next_frame(oenv, status, &rerun_fr);
819 } /* End of the loop */
820 walltime_accounting_end_time(walltime_accounting);
824 if (fp_tpi != nullptr)
829 if (fplog != nullptr)
831 fprintf(fplog, "\n");
832 fprintf(fplog, " <V> = %12.5e nm^3\n", V_all/frame);
833 const double mu = -log(VembU_all/V_all)/beta;
834 fprintf(fplog, " <mu> = %12.5e kJ/mol\n", mu);
836 if (!std::isfinite(mu))
838 fprintf(fplog, "\nThe computed chemical potential is not finite - consider increasing the number of steps and/or the number of frames to insert into.\n");
842 /* Write the Boltzmann factor histogram */
845 /* When running in parallel sum the bins over the processes */
848 realloc_bins(&bin, &nbin, i);
849 gmx_sumd(nbin, bin, cr);
853 fp_tpi = xvgropen(opt2fn("-tpid", nfile, fnm),
854 "TPI energy distribution",
855 "\\betaU - log(V/<V>)", "count", oenv);
856 sprintf(str, "number \\betaU > %g: %9.3e", bU_bin_limit, bin[0]);
857 xvgr_subtitle(fp_tpi, str, oenv);
858 xvgr_legend(fp_tpi, 2, tpid_leg, oenv);
859 for (i = nbin-1; i > 0; i--)
861 bUlogV = -i/invbinw + bU_logV_bin_limit - refvolshift + log(V_all/frame);
862 fprintf(fp_tpi, "%6.2f %10d %12.5e\n",
865 bin[i]*exp(-bUlogV)*V_all/VembU_all);
873 walltime_accounting_set_nsteps_done(walltime_accounting, frame*inputrec->nsteps);