Merged legacyheaders/types/inputrec.h into mdtypes/inputrec.h

[gromacs.git] / src / gromacs / mdlib / broadcaststructs.cpp

/*
 * This file is part of the GROMACS molecular simulation package.
 *
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2004, The GROMACS development team.
 * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 * and including many others, as listed in the AUTHORS file in the
 * top-level source directory and at http://www.gromacs.org.
 *
 * GROMACS is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 *
 * GROMACS is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public
 * License along with GROMACS; if not, see
 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
 *
 * If you want to redistribute modifications to GROMACS, please
 * consider that scientific software is very special. Version
 * control is crucial - bugs must be traceable. We will be happy to
 * consider code for inclusion in the official distribution, but
 * derived work must not be called official GROMACS. Details are found
 * in the README & COPYING files - if they are missing, get the
 * official version at http://www.gromacs.org.
 *
 * To help us fund GROMACS development, we humbly ask that you cite
 * the research papers on the package. Check out http://www.gromacs.org.
 */
/* This file is completely threadsafe - keep it that way! */
#include "gmxpre.h"

#include <string.h>

#include "gromacs/gmxlib/main.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/legacyheaders/types/commrec.h"
#include "gromacs/legacyheaders/types/enums.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/mdrun.h"
#include "gromacs/mdlib/tgroup.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/topology/symtab.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"

#define   block_bc(cr,   d) gmx_bcast(     sizeof(d),     &(d), (cr))
/* Probably the test for (nr) > 0 in the next macro is only needed
 * on BlueGene(/L), where IBM's MPI_Bcast will segfault after
 * dereferencing a null pointer, even when no data is to be transferred. */
#define  nblock_bc(cr, nr, d) { if ((nr) > 0) {gmx_bcast((nr)*sizeof((d)[0]), (d), (cr)); }}
#define    snew_bc(cr, d, nr) { if (!MASTER(cr)) {snew((d), (nr)); }}
/* Dirty macro with bAlloc not as an argument */
#define nblock_abc(cr, nr, d) { if (bAlloc) {snew((d), (nr)); } nblock_bc(cr, (nr), (d)); }

static void bc_string(const t_commrec *cr, t_symtab *symtab, char ***s)
{
    int handle;

    if (MASTER(cr))
    {
        handle = lookup_symtab(symtab, *s);
    }
    block_bc(cr, handle);
    if (!MASTER(cr))
    {
        *s = get_symtab_handle(symtab, handle);
    }
}

static void bc_strings(const t_commrec *cr, t_symtab *symtab, int nr, char ****nm)
{
    int     i;
    int    *handle;

    snew(handle, nr);
    if (MASTER(cr))
    {
        for (i = 0; (i < nr); i++)
        {
            handle[i] = lookup_symtab(symtab, (*nm)[i]);
        }
    }
    nblock_bc(cr, nr, handle);

    if (!MASTER(cr))
    {
        snew_bc(cr, *nm, nr);
        for (i = 0; (i < nr); i++)
        {
            (*nm)[i] = get_symtab_handle(symtab, handle[i]);
        }
    }
    sfree(handle);
}

static void bc_strings_resinfo(const t_commrec *cr, t_symtab *symtab,
                               int nr, t_resinfo *resinfo)
{
    int   i;
    int  *handle;

    snew(handle, nr);
    if (MASTER(cr))
    {
        for (i = 0; (i < nr); i++)
        {
            handle[i] = lookup_symtab(symtab, resinfo[i].name);
        }
    }
    nblock_bc(cr, nr, handle);

    if (!MASTER(cr))
    {
        for (i = 0; (i < nr); i++)
        {
            resinfo[i].name = get_symtab_handle(symtab, handle[i]);
        }
    }
    sfree(handle);
}

static void bc_symtab(const t_commrec *cr, t_symtab *symtab)
{
    int       i, nr, len;
    t_symbuf *symbuf;

    block_bc(cr, symtab->nr);
    nr = symtab->nr;
    snew_bc(cr, symtab->symbuf, 1);
    symbuf          = symtab->symbuf;
    symbuf->bufsize = nr;
    snew_bc(cr, symbuf->buf, nr);
    for (i = 0; i < nr; i++)
    {
        if (MASTER(cr))
        {
            len = strlen(symbuf->buf[i]) + 1;
        }
        block_bc(cr, len);
        snew_bc(cr, symbuf->buf[i], len);
        nblock_bc(cr, len, symbuf->buf[i]);
    }
}

static void bc_block(const t_commrec *cr, t_block *block)
{
    block_bc(cr, block->nr);
    snew_bc(cr, block->index, block->nr+1);
    nblock_bc(cr, block->nr+1, block->index);
}

static void bc_blocka(const t_commrec *cr, t_blocka *block)
{
    block_bc(cr, block->nr);
    snew_bc(cr, block->index, block->nr+1);
    nblock_bc(cr, block->nr+1, block->index);
    block_bc(cr, block->nra);
    if (block->nra)
    {
        snew_bc(cr, block->a, block->nra);
        nblock_bc(cr, block->nra, block->a);
    }
}

static void bc_grps(const t_commrec *cr, t_grps grps[])
{
    int i;

    for (i = 0; (i < egcNR); i++)
    {
        block_bc(cr, grps[i].nr);
        snew_bc(cr, grps[i].nm_ind, grps[i].nr);
        nblock_bc(cr, grps[i].nr, grps[i].nm_ind);
    }
}

static void bc_atoms(const t_commrec *cr, t_symtab *symtab, t_atoms *atoms)
{
    block_bc(cr, atoms->nr);
    snew_bc(cr, atoms->atom, atoms->nr);
    nblock_bc(cr, atoms->nr, atoms->atom);
    bc_strings(cr, symtab, atoms->nr, &atoms->atomname);
    block_bc(cr, atoms->nres);
    snew_bc(cr, atoms->resinfo, atoms->nres);
    nblock_bc(cr, atoms->nres, atoms->resinfo);
    bc_strings_resinfo(cr, symtab, atoms->nres, atoms->resinfo);
    /* QMMM requires atomtypes to be known on all nodes as well */
    bc_strings(cr, symtab, atoms->nr, &atoms->atomtype);
    bc_strings(cr, symtab, atoms->nr, &atoms->atomtypeB);
}

static void bc_groups(const t_commrec *cr, t_symtab *symtab,
                      int natoms, gmx_groups_t *groups)
{
    int g, n;

    bc_grps(cr, groups->grps);
    block_bc(cr, groups->ngrpname);
    bc_strings(cr, symtab, groups->ngrpname, &groups->grpname);
    for (g = 0; g < egcNR; g++)
    {
        if (MASTER(cr))
        {
            if (groups->grpnr[g])
            {
                n = natoms;
            }
            else
            {
                n = 0;
            }
        }
        block_bc(cr, n);
        if (n == 0)
        {
            groups->grpnr[g] = NULL;
        }
        else
        {
            snew_bc(cr, groups->grpnr[g], n);
            nblock_bc(cr, n, groups->grpnr[g]);
        }
    }
    if (debug)
    {
        fprintf(debug, "after bc_groups\n");
    }
}

void bcast_state(const t_commrec *cr, t_state *state)
{
    int      i, nnht, nnhtp;
    gmx_bool bAlloc;

    if (!PAR(cr) || (cr->nnodes - cr->npmenodes <= 1))
    {
        return;
    }

    /* Broadcasts the state sizes and flags from the master to all nodes
     * in cr->mpi_comm_mygroup. The arrays are not broadcasted. */
    block_bc(cr, state->natoms);
    block_bc(cr, state->ngtc);
    block_bc(cr, state->nnhpres);
    block_bc(cr, state->nhchainlength);
    block_bc(cr, state->flags);
    if (state->lambda == NULL)
    {
        snew_bc(cr, state->lambda, efptNR)
    }

    if (cr->dd)
    {
        /* We allocate dynamically in dd_partition_system. */
        return;
    }
    /* The code below is reachable only by TPI and NM, so it is not
       tested by anything. */

    nnht  = (state->ngtc)*(state->nhchainlength);
    nnhtp = (state->nnhpres)*(state->nhchainlength);

    /* We still need to allocate the arrays in state for non-master
     * ranks, which is done (implicitly via bAlloc) in the dirty,
     * dirty nblock_abc macro. */
    bAlloc = !MASTER(cr);
    if (bAlloc)
    {
        state->nalloc = state->natoms;
    }
    for (i = 0; i < estNR; i++)
    {
        if (state->flags & (1<<i))
        {
            switch (i)
            {
                case estLAMBDA:  nblock_bc(cr, efptNR, state->lambda); break;
                case estFEPSTATE: block_bc(cr, state->fep_state); break;
                case estBOX:     block_bc(cr, state->box); break;
                case estBOX_REL: block_bc(cr, state->box_rel); break;
                case estBOXV:    block_bc(cr, state->boxv); break;
                case estPRES_PREV: block_bc(cr, state->pres_prev); break;
                case estSVIR_PREV: block_bc(cr, state->svir_prev); break;
                case estFVIR_PREV: block_bc(cr, state->fvir_prev); break;
                case estNH_XI:   nblock_abc(cr, nnht, state->nosehoover_xi); break;
                case estNH_VXI:  nblock_abc(cr, nnht, state->nosehoover_vxi); break;
                case estNHPRES_XI:   nblock_abc(cr, nnhtp, state->nhpres_xi); break;
                case estNHPRES_VXI:  nblock_abc(cr, nnhtp, state->nhpres_vxi); break;
                case estTC_INT:  nblock_abc(cr, state->ngtc, state->therm_integral); break;
                case estVETA:    block_bc(cr, state->veta); break;
                case estVOL0:    block_bc(cr, state->vol0); break;
                case estX:       nblock_abc(cr, state->natoms, state->x); break;
                case estV:       nblock_abc(cr, state->natoms, state->v); break;
                case estSDX:     nblock_abc(cr, state->natoms, state->sd_X); break;
                case estCGP:     nblock_abc(cr, state->natoms, state->cg_p); break;
                case estDISRE_INITF: block_bc(cr, state->hist.disre_initf); break;
                case estDISRE_RM3TAV:
                    block_bc(cr, state->hist.ndisrepairs);
                    nblock_abc(cr, state->hist.ndisrepairs, state->hist.disre_rm3tav);
                    break;
                case estORIRE_INITF: block_bc(cr, state->hist.orire_initf); break;
                case estORIRE_DTAV:
                    block_bc(cr, state->hist.norire_Dtav);
                    nblock_abc(cr, state->hist.norire_Dtav, state->hist.orire_Dtav);
                    break;
                default:
                    gmx_fatal(FARGS,
                              "Communication is not implemented for %s in bcast_state",
                              est_names[i]);
            }
        }
    }
}

static void bc_ilists(const t_commrec *cr, t_ilist *ilist)
{
    int ftype;

    /* Here we only communicate the non-zero length ilists */
    if (MASTER(cr))
    {
        for (ftype = 0; ftype < F_NRE; ftype++)
        {
            if (ilist[ftype].nr > 0)
            {
                block_bc(cr, ftype);
                block_bc(cr, ilist[ftype].nr);
                nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
            }
        }
        ftype = -1;
        block_bc(cr, ftype);
    }
    else
    {
        for (ftype = 0; ftype < F_NRE; ftype++)
        {
            ilist[ftype].nr = 0;
        }
        do
        {
            block_bc(cr, ftype);
            if (ftype >= 0)
            {
                block_bc(cr, ilist[ftype].nr);
                snew_bc(cr, ilist[ftype].iatoms, ilist[ftype].nr);
                nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
            }
        }
        while (ftype >= 0);
    }

    if (debug)
    {
        fprintf(debug, "after bc_ilists\n");
    }
}

static void bc_cmap(const t_commrec *cr, gmx_cmap_t *cmap_grid)
{
    int i, nelem, ngrid;

    block_bc(cr, cmap_grid->ngrid);
    block_bc(cr, cmap_grid->grid_spacing);

    ngrid = cmap_grid->ngrid;
    nelem = cmap_grid->grid_spacing * cmap_grid->grid_spacing;

    if (ngrid > 0)
    {
        snew_bc(cr, cmap_grid->cmapdata, ngrid);

        for (i = 0; i < ngrid; i++)
        {
            snew_bc(cr, cmap_grid->cmapdata[i].cmap, 4*nelem);
            nblock_bc(cr, 4*nelem, cmap_grid->cmapdata[i].cmap);
        }
    }
}

static void bc_ffparams(const t_commrec *cr, gmx_ffparams_t *ffp)
{
    block_bc(cr, ffp->ntypes);
    block_bc(cr, ffp->atnr);
    snew_bc(cr, ffp->functype, ffp->ntypes);
    snew_bc(cr, ffp->iparams, ffp->ntypes);
    nblock_bc(cr, ffp->ntypes, ffp->functype);
    nblock_bc(cr, ffp->ntypes, ffp->iparams);
    block_bc(cr, ffp->reppow);
    block_bc(cr, ffp->fudgeQQ);
    bc_cmap(cr, &ffp->cmap_grid);
}

static void bc_grpopts(const t_commrec *cr, t_grpopts *g)
{
    int i, n;

    block_bc(cr, g->ngtc);
    block_bc(cr, g->ngacc);
    block_bc(cr, g->ngfrz);
    block_bc(cr, g->ngener);
    snew_bc(cr, g->nrdf, g->ngtc);
    snew_bc(cr, g->tau_t, g->ngtc);
    snew_bc(cr, g->ref_t, g->ngtc);
    snew_bc(cr, g->acc, g->ngacc);
    snew_bc(cr, g->nFreeze, g->ngfrz);
    snew_bc(cr, g->egp_flags, g->ngener*g->ngener);

    nblock_bc(cr, g->ngtc, g->nrdf);
    nblock_bc(cr, g->ngtc, g->tau_t);
    nblock_bc(cr, g->ngtc, g->ref_t);
    nblock_bc(cr, g->ngacc, g->acc);
    nblock_bc(cr, g->ngfrz, g->nFreeze);
    nblock_bc(cr, g->ngener*g->ngener, g->egp_flags);
    snew_bc(cr, g->annealing, g->ngtc);
    snew_bc(cr, g->anneal_npoints, g->ngtc);
    snew_bc(cr, g->anneal_time, g->ngtc);
    snew_bc(cr, g->anneal_temp, g->ngtc);
    nblock_bc(cr, g->ngtc, g->annealing);
    nblock_bc(cr, g->ngtc, g->anneal_npoints);
    for (i = 0; (i < g->ngtc); i++)
    {
        n = g->anneal_npoints[i];
        if (n > 0)
        {
            snew_bc(cr, g->anneal_time[i], n);
            snew_bc(cr, g->anneal_temp[i], n);
            nblock_bc(cr, n, g->anneal_time[i]);
            nblock_bc(cr, n, g->anneal_temp[i]);
        }
    }

    /* QMMM stuff, see inputrec */
    block_bc(cr, g->ngQM);
    snew_bc(cr, g->QMmethod, g->ngQM);
    snew_bc(cr, g->QMbasis, g->ngQM);
    snew_bc(cr, g->QMcharge, g->ngQM);
    snew_bc(cr, g->QMmult, g->ngQM);
    snew_bc(cr, g->bSH, g->ngQM);
    snew_bc(cr, g->CASorbitals, g->ngQM);
    snew_bc(cr, g->CASelectrons, g->ngQM);
    snew_bc(cr, g->SAon, g->ngQM);
    snew_bc(cr, g->SAoff, g->ngQM);
    snew_bc(cr, g->SAsteps, g->ngQM);

    if (g->ngQM)
    {
        nblock_bc(cr, g->ngQM, g->QMmethod);
        nblock_bc(cr, g->ngQM, g->QMbasis);
        nblock_bc(cr, g->ngQM, g->QMcharge);
        nblock_bc(cr, g->ngQM, g->QMmult);
        nblock_bc(cr, g->ngQM, g->bSH);
        nblock_bc(cr, g->ngQM, g->CASorbitals);
        nblock_bc(cr, g->ngQM, g->CASelectrons);
        nblock_bc(cr, g->ngQM, g->SAon);
        nblock_bc(cr, g->ngQM, g->SAoff);
        nblock_bc(cr, g->ngQM, g->SAsteps);
        /* end of QMMM stuff */
    }
}

static void bc_cosines(const t_commrec *cr, t_cosines *cs)
{
    block_bc(cr, cs->n);
    snew_bc(cr, cs->a, cs->n);
    snew_bc(cr, cs->phi, cs->n);
    if (cs->n > 0)
    {
        nblock_bc(cr, cs->n, cs->a);
        nblock_bc(cr, cs->n, cs->phi);
    }
}

static void bc_pull_group(const t_commrec *cr, t_pull_group *pgrp)
{
    block_bc(cr, *pgrp);
    if (pgrp->nat > 0)
    {
        snew_bc(cr, pgrp->ind, pgrp->nat);
        nblock_bc(cr, pgrp->nat, pgrp->ind);
    }
    if (pgrp->nweight > 0)
    {
        snew_bc(cr, pgrp->weight, pgrp->nweight);
        nblock_bc(cr, pgrp->nweight, pgrp->weight);
    }
}

static void bc_pull(const t_commrec *cr, pull_params_t *pull)
{
    int g;

    block_bc(cr, *pull);
    snew_bc(cr, pull->group, pull->ngroup);
    for (g = 0; g < pull->ngroup; g++)
    {
        bc_pull_group(cr, &pull->group[g]);
    }
    snew_bc(cr, pull->coord, pull->ncoord);
    nblock_bc(cr, pull->ncoord, pull->coord);
}

static void bc_rotgrp(const t_commrec *cr, t_rotgrp *rotg)
{
    block_bc(cr, *rotg);
    if (rotg->nat > 0)
    {
        snew_bc(cr, rotg->ind, rotg->nat);
        nblock_bc(cr, rotg->nat, rotg->ind);
        snew_bc(cr, rotg->x_ref, rotg->nat);
        nblock_bc(cr, rotg->nat, rotg->x_ref);
    }
}

static void bc_rot(const t_commrec *cr, t_rot *rot)
{
    int g;

    block_bc(cr, *rot);
    snew_bc(cr, rot->grp, rot->ngrp);
    for (g = 0; g < rot->ngrp; g++)
    {
        bc_rotgrp(cr, &rot->grp[g]);
    }
}

static void bc_adress(const t_commrec *cr, t_adress *adress)
{
    block_bc(cr, *adress);
    if (adress->n_tf_grps > 0)
    {
        snew_bc(cr, adress->tf_table_index, adress->n_tf_grps);
        nblock_bc(cr, adress->n_tf_grps, adress->tf_table_index);
    }
    if (adress->n_energy_grps > 0)
    {
        snew_bc(cr, adress->group_explicit, adress->n_energy_grps);
        nblock_bc(cr, adress->n_energy_grps, adress->group_explicit);
    }
}

static void bc_imd(const t_commrec *cr, t_IMD *imd)
{
    block_bc(cr, *imd);
    snew_bc(cr, imd->ind, imd->nat);
    nblock_bc(cr, imd->nat, imd->ind);
}

static void bc_fepvals(const t_commrec *cr, t_lambda *fep)
{
    int      i;

    block_bc(cr, fep->nstdhdl);
    block_bc(cr, fep->init_lambda);
    block_bc(cr, fep->init_fep_state);
    block_bc(cr, fep->delta_lambda);
    block_bc(cr, fep->edHdLPrintEnergy);
    block_bc(cr, fep->n_lambda);
    if (fep->n_lambda > 0)
    {
        snew_bc(cr, fep->all_lambda, efptNR);
        nblock_bc(cr, efptNR, fep->all_lambda);
        for (i = 0; i < efptNR; i++)
        {
            snew_bc(cr, fep->all_lambda[i], fep->n_lambda);
            nblock_bc(cr, fep->n_lambda, fep->all_lambda[i]);
        }
    }
    block_bc(cr, fep->sc_alpha);
    block_bc(cr, fep->sc_power);
    block_bc(cr, fep->sc_r_power);
    block_bc(cr, fep->sc_sigma);
    block_bc(cr, fep->sc_sigma_min);
    block_bc(cr, fep->bScCoul);
    nblock_bc(cr, efptNR, &(fep->separate_dvdl[0]));
    block_bc(cr, fep->dhdl_derivatives);
    block_bc(cr, fep->dh_hist_size);
    block_bc(cr, fep->dh_hist_spacing);
    if (debug)
    {
        fprintf(debug, "after bc_fepvals\n");
    }
}

static void bc_expandedvals(const t_commrec *cr, t_expanded *expand, int n_lambda)
{
    block_bc(cr, expand->nstexpanded);
    block_bc(cr, expand->elamstats);
    block_bc(cr, expand->elmcmove);
    block_bc(cr, expand->elmceq);
    block_bc(cr, expand->equil_n_at_lam);
    block_bc(cr, expand->equil_wl_delta);
    block_bc(cr, expand->equil_ratio);
    block_bc(cr, expand->equil_steps);
    block_bc(cr, expand->equil_samples);
    block_bc(cr, expand->lmc_seed);
    block_bc(cr, expand->minvar);
    block_bc(cr, expand->minvar_const);
    block_bc(cr, expand->c_range);
    block_bc(cr, expand->bSymmetrizedTMatrix);
    block_bc(cr, expand->nstTij);
    block_bc(cr, expand->lmc_repeats);
    block_bc(cr, expand->lmc_forced_nstart);
    block_bc(cr, expand->gibbsdeltalam);
    block_bc(cr, expand->wl_scale);
    block_bc(cr, expand->wl_ratio);
    block_bc(cr, expand->init_wl_delta);
    block_bc(cr, expand->bInit_weights);
    snew_bc(cr, expand->init_lambda_weights, n_lambda);
    nblock_bc(cr, n_lambda, expand->init_lambda_weights);
    block_bc(cr, expand->mc_temp);
    if (debug)
    {
        fprintf(debug, "after bc_expandedvals\n");
    }
}

static void bc_simtempvals(const t_commrec *cr, t_simtemp *simtemp, int n_lambda)
{
    block_bc(cr, simtemp->simtemp_low);
    block_bc(cr, simtemp->simtemp_high);
    block_bc(cr, simtemp->eSimTempScale);
    snew_bc(cr, simtemp->temperatures, n_lambda);
    nblock_bc(cr, n_lambda, simtemp->temperatures);
    if (debug)
    {
        fprintf(debug, "after bc_simtempvals\n");
    }
}


static void bc_swapions(const t_commrec *cr, t_swapcoords *swap)
{
    block_bc(cr, *swap);

    /* Broadcast atom indices for split groups, solvent group, and for all user-defined swap groups */
    snew_bc(cr, swap->grp, swap->ngrp);
    for (int i = 0; i < swap->ngrp; i++)
    {
        t_swapGroup *g = &swap->grp[i];

        block_bc(cr, *g);
        snew_bc(cr, g->ind, g->nat);
        nblock_bc(cr, g->nat, g->ind);

        int len = 0;
        if (MASTER(cr))
        {
            len = strlen(g->molname);
        }
        block_bc(cr, len);
        snew_bc(cr, g->molname, len);
        nblock_bc(cr, len, g->molname);
    }
}


static void bc_inputrec(const t_commrec *cr, t_inputrec *inputrec)
{
    int      i;

    block_bc(cr, *inputrec);

    bc_grpopts(cr, &(inputrec->opts));

    /* even if efep is efepNO, we need to initialize to make sure that
     * n_lambda is set to zero */

    snew_bc(cr, inputrec->fepvals, 1);
    if (inputrec->efep != efepNO || inputrec->bSimTemp)
    {
        bc_fepvals(cr, inputrec->fepvals);
    }
    /* need to initialize this as well because of data checked for in the logic */
    snew_bc(cr, inputrec->expandedvals, 1);
    if (inputrec->bExpanded)
    {
        bc_expandedvals(cr, inputrec->expandedvals, inputrec->fepvals->n_lambda);
    }
    snew_bc(cr, inputrec->simtempvals, 1);
    if (inputrec->bSimTemp)
    {
        bc_simtempvals(cr, inputrec->simtempvals, inputrec->fepvals->n_lambda);
    }
    if (inputrec->bPull)
    {
        snew_bc(cr, inputrec->pull, 1);
        bc_pull(cr, inputrec->pull);
    }
    if (inputrec->bRot)
    {
        snew_bc(cr, inputrec->rot, 1);
        bc_rot(cr, inputrec->rot);
    }
    if (inputrec->bIMD)
    {
        snew_bc(cr, inputrec->imd, 1);
        bc_imd(cr, inputrec->imd);
    }
    for (i = 0; (i < DIM); i++)
    {
        bc_cosines(cr, &(inputrec->ex[i]));
        bc_cosines(cr, &(inputrec->et[i]));
    }
    if (inputrec->eSwapCoords != eswapNO)
    {
        snew_bc(cr, inputrec->swap, 1);
        bc_swapions(cr, inputrec->swap);
    }
    if (inputrec->bAdress)
    {
        snew_bc(cr, inputrec->adress, 1);
        bc_adress(cr, inputrec->adress);
    }
}

static void bc_moltype(const t_commrec *cr, t_symtab *symtab,
                       gmx_moltype_t *moltype)
{
    bc_string(cr, symtab, &moltype->name);
    bc_atoms(cr, symtab, &moltype->atoms);
    if (debug)
    {
        fprintf(debug, "after bc_atoms\n");
    }

    bc_ilists(cr, moltype->ilist);
    bc_block(cr, &moltype->cgs);
    bc_blocka(cr, &moltype->excls);
}

static void bc_molblock(const t_commrec *cr, gmx_molblock_t *molb)
{
    block_bc(cr, molb->type);
    block_bc(cr, molb->nmol);
    block_bc(cr, molb->natoms_mol);
    block_bc(cr, molb->nposres_xA);
    if (molb->nposres_xA > 0)
    {
        snew_bc(cr, molb->posres_xA, molb->nposres_xA);
        nblock_bc(cr, molb->nposres_xA*DIM, molb->posres_xA[0]);
    }
    block_bc(cr, molb->nposres_xB);
    if (molb->nposres_xB > 0)
    {
        snew_bc(cr, molb->posres_xB, molb->nposres_xB);
        nblock_bc(cr, molb->nposres_xB*DIM, molb->posres_xB[0]);
    }
    if (debug)
    {
        fprintf(debug, "after bc_molblock\n");
    }
}

static void bc_atomtypes(const t_commrec *cr, t_atomtypes *atomtypes)
{
    int nr;

    block_bc(cr, atomtypes->nr);

    nr = atomtypes->nr;

    snew_bc(cr, atomtypes->radius, nr);
    snew_bc(cr, atomtypes->vol, nr);
    snew_bc(cr, atomtypes->surftens, nr);
    snew_bc(cr, atomtypes->gb_radius, nr);
    snew_bc(cr, atomtypes->S_hct, nr);

    nblock_bc(cr, nr, atomtypes->radius);
    nblock_bc(cr, nr, atomtypes->vol);
    nblock_bc(cr, nr, atomtypes->surftens);
    nblock_bc(cr, nr, atomtypes->gb_radius);
    nblock_bc(cr, nr, atomtypes->S_hct);
}

/*! \brief Broadcasts ir and mtop from the master to all nodes in
 * cr->mpi_comm_mygroup. */
static
void bcast_ir_mtop(const t_commrec *cr, t_inputrec *inputrec, gmx_mtop_t *mtop)
{
    int i;
    if (debug)
    {
        fprintf(debug, "in bc_data\n");
    }
    bc_inputrec(cr, inputrec);
    if (debug)
    {
        fprintf(debug, "after bc_inputrec\n");
    }
    bc_symtab(cr, &mtop->symtab);
    if (debug)
    {
        fprintf(debug, "after bc_symtab\n");
    }
    bc_string(cr, &mtop->symtab, &mtop->name);
    if (debug)
    {
        fprintf(debug, "after bc_name\n");
    }

    bc_ffparams(cr, &mtop->ffparams);

    block_bc(cr, mtop->nmoltype);
    snew_bc(cr, mtop->moltype, mtop->nmoltype);
    for (i = 0; i < mtop->nmoltype; i++)
    {
        bc_moltype(cr, &mtop->symtab, &mtop->moltype[i]);
    }

    block_bc(cr, mtop->bIntermolecularInteractions);
    if (mtop->bIntermolecularInteractions)
    {
        snew_bc(cr, mtop->intermolecular_ilist, F_NRE);
        bc_ilists(cr, mtop->intermolecular_ilist);
    }

    block_bc(cr, mtop->nmolblock);
    snew_bc(cr, mtop->molblock, mtop->nmolblock);
    for (i = 0; i < mtop->nmolblock; i++)
    {
        bc_molblock(cr, &mtop->molblock[i]);
    }

    block_bc(cr, mtop->natoms);

    bc_atomtypes(cr, &mtop->atomtypes);

    bc_block(cr, &mtop->mols);
    bc_groups(cr, &mtop->symtab, mtop->natoms, &mtop->groups);
}

void init_parallel(t_commrec *cr, t_inputrec *inputrec,
                   gmx_mtop_t *mtop)
{
    bcast_ir_mtop(cr, inputrec, mtop);
}