void dd_collect_state(gmx_domdec_t *dd,
const t_state *state_local, t_state *state)
{
int nh = state_local->nhchainlength;
if (DDMASTER(dd))
{
GMX_RELEASE_ASSERT(state->nhchainlength == nh, "The global and local Nose-Hoover chain lengths should match");
for (int i = 0; i < efptNR; i++)
{
state->lambda[i] = state_local->lambda[i];
}
state->fep_state = state_local->fep_state;
state->veta = state_local->veta;
state->vol0 = state_local->vol0;
copy_mat(state_local->box, state->box);
copy_mat(state_local->boxv, state->boxv);
copy_mat(state_local->svir_prev, state->svir_prev);
copy_mat(state_local->fvir_prev, state->fvir_prev);
copy_mat(state_local->pres_prev, state->pres_prev);
for (int i = 0; i < state_local->ngtc; i++)
{
for (int j = 0; j < nh; j++)
{
state->nosehoover_xi[i*nh+j] = state_local->nosehoover_xi[i*nh+j];
state->nosehoover_vxi[i*nh+j] = state_local->nosehoover_vxi[i*nh+j];
}
state->therm_integral[i] = state_local->therm_integral[i];
}
for (int i = 0; i < state_local->nnhpres; i++)
{
for (int j = 0; j < nh; j++)
{
state->nhpres_xi[i*nh+j] = state_local->nhpres_xi[i*nh+j];
state->nhpres_vxi[i*nh+j] = state_local->nhpres_vxi[i*nh+j];
}
}
state->baros_integral = state_local->baros_integral;
}
if (state_local->flags & (1 << estX))
{
gmx::ArrayRef<gmx::RVec> globalXRef = state ? makeArrayRef(state->x) : gmx::EmptyArrayRef();
dd_collect_vec(dd, state_local, makeConstArrayRef(state_local->x), globalXRef);
}
if (state_local->flags & (1 << estV))
{
gmx::ArrayRef<gmx::RVec> globalVRef = state ? makeArrayRef(state->v) : gmx::EmptyArrayRef();
dd_collect_vec(dd, state_local, makeConstArrayRef(state_local->v), globalVRef);
}
if (state_local->flags & (1 << estCGP))
{
gmx::ArrayRef<gmx::RVec> globalCgpRef = state ? makeArrayRef(state->cg_p) : gmx::EmptyArrayRef();
dd_collect_vec(dd, state_local, makeConstArrayRef(state_local->cg_p), globalCgpRef);
}
}
void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
gmx_mdoutf_t of,
int mdof_flags,
gmx_mtop_t *top_global,
gmx_int64_t step, double t,
t_state *state_local, t_state *state_global,
rvec *f_local, rvec *f_global)
{
rvec *local_v;
rvec *global_v;
/* MRS -- defining these variables is to manage the difference
* between half step and full step velocities, but there must be a better way . . . */
local_v = state_local->v;
global_v = state_global->v;
if (DOMAINDECOMP(cr))
{
if (mdof_flags & MDOF_CPT)
{
dd_collect_state(cr->dd, state_local, state_global);
}
else
{
if (mdof_flags & (MDOF_X | MDOF_X_COMPRESSED))
{
dd_collect_vec(cr->dd, state_local, state_local->x,
state_global->x);
}
if (mdof_flags & MDOF_V)
{
dd_collect_vec(cr->dd, state_local, local_v,
global_v);
}
}
if (mdof_flags & MDOF_F)
{
dd_collect_vec(cr->dd, state_local, f_local, f_global);
}
}
else
{
if (mdof_flags & MDOF_CPT)
{
/* All pointers in state_local are equal to state_global,
* but we need to copy the non-pointer entries.
*/
state_global->lambda = state_local->lambda;
state_global->veta = state_local->veta;
state_global->vol0 = state_local->vol0;
copy_mat(state_local->box, state_global->box);
copy_mat(state_local->boxv, state_global->boxv);
copy_mat(state_local->svir_prev, state_global->svir_prev);
copy_mat(state_local->fvir_prev, state_global->fvir_prev);
copy_mat(state_local->pres_prev, state_global->pres_prev);
}
}
if (MASTER(cr))
{
if (mdof_flags & MDOF_CPT)
{
fflush_tng(of->tng);
fflush_tng(of->tng_low_prec);
write_checkpoint(of->fn_cpt, of->bKeepAndNumCPT,
fplog, cr, of->eIntegrator, of->simulation_part,
of->bExpanded, of->elamstats, step, t, state_global);
}
if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
{
if (of->fp_trn)
{
gmx_trr_write_frame(of->fp_trn, step, t, state_local->lambda[efptFEP],
state_local->box, top_global->natoms,
(mdof_flags & MDOF_X) ? state_global->x : NULL,
(mdof_flags & MDOF_V) ? global_v : NULL,
(mdof_flags & MDOF_F) ? f_global : NULL);
if (gmx_fio_flush(of->fp_trn) != 0)
{
gmx_file("Cannot write trajectory; maybe you are out of disk space?");
}
}
gmx_fwrite_tng(of->tng, FALSE, step, t, state_local->lambda[efptFEP],
state_local->box,
top_global->natoms,
(mdof_flags & MDOF_X) ? state_global->x : NULL,
(mdof_flags & MDOF_V) ? global_v : NULL,
(mdof_flags & MDOF_F) ? f_global : NULL);
}
if (mdof_flags & MDOF_X_COMPRESSED)
{
rvec *xxtc = NULL;
if (of->natoms_x_compressed == of->natoms_global)
{
/* We are writing the positions of all of the atoms to
the compressed output */
xxtc = state_global->x;
}
else
{
/* We are writing the positions of only a subset of
the atoms to the compressed output, so we have to
make a copy of the subset of coordinates. */
int i, j;
snew(xxtc, of->natoms_x_compressed);
for (i = 0, j = 0; (i < of->natoms_global); i++)
{
if (ggrpnr(of->groups, egcCompressedX, i) == 0)
{
copy_rvec(state_global->x[i], xxtc[j++]);
}
}
}
if (write_xtc(of->fp_xtc, of->natoms_x_compressed, step, t,
state_local->box, xxtc, of->x_compression_precision) == 0)
{
gmx_fatal(FARGS, "XTC error - maybe you are out of disk space?");
}
gmx_fwrite_tng(of->tng_low_prec,
TRUE,
step,
t,
state_local->lambda[efptFEP],
state_local->box,
of->natoms_x_compressed,
xxtc,
NULL,
NULL);
if (of->natoms_x_compressed != of->natoms_global)
{
sfree(xxtc);
}
}
}
}
