void bcast_state(const t_commrec *cr,t_state *state,bool bAlloc)
{
int i;
bcast_state_setup(cr,state);
if (MASTER(cr)) {
bAlloc = FALSE;
}
if (bAlloc) {
state->nalloc = state->natoms;
}
for(i=0; i<estNR; i++) {
if (state->flags & (1<<i)) {
switch (i) {
case estLAMBDA: block_bc(cr,state->lambda); 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 estNH_XI: nblock_abc(cr,state->ngtc,state->nosehoover_xi); break;
case estTC_INT: nblock_abc(cr,state->ngtc,state->therm_integral); 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 estLD_RNG: if(state->nrngi == 1) nblock_abc(cr,state->nrng,state->ld_rng); break;
case estLD_RNGI: if(state->nrngi == 1) nblock_abc(cr,state->nrngi,state->ld_rngi); 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]);
}
}
}
}
void bcast_state(const t_commrec *cr, t_state *state)
{
int i, nnht, nnhtp;
gmx_bool bAlloc;
if (!PAR(cr))
{
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]);
}
}
}
}
void bcast_state(const t_commrec *cr, t_state *state)
{
int i, nnht, nnhtp;
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);
state->lambda.resize(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);
for (i = 0; i < estNR; i++)
{
if (state->flags & (1<<i))
{
switch (i)
{
case estLAMBDA: nblock_bc(cr, efptNR, state->lambda.data()); 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: bcastPaddedRVecVector(cr, &state->x, state->natoms);
case estV: bcastPaddedRVecVector(cr, &state->v, state->natoms);
case estCGP: bcastPaddedRVecVector(cr, &state->cg_p, state->natoms);
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]);
}
}
}
}