#include "gromacs/domdec/reversetopology.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/observablesreducer.h"
+#include "gromacs/mdtypes/state.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/mtop_util.h"
const int numBondedInteractionsOverAllDomains,
const int expectedNumGlobalBondedInteractions,
const gmx_mtop_t& top_global,
- const gmx_localtop_t* top_local,
+ const gmx_localtop_t& top_local,
ArrayRef<const RVec> x,
const matrix box)
{
for (int ftype = 0; ftype < F_NRE; ftype++)
{
const int nral = NRAL(ftype);
- cl[ftype] = top_local->idef.il[ftype].size() / (1 + nral);
+ cl[ftype] = top_local.idef.il[ftype].size() / (1 + nral);
}
gmx_sumi(F_NRE, cl, cr);
}
}
- printMissingInteractionsAtoms(mdlog, cr, top_global, top_local->idef);
+ printMissingInteractionsAtoms(mdlog, cr, top_global, top_local.idef);
write_dd_pdb("dd_dump_err", 0, "dump", top_global, cr, -1, as_rvec_array(x.data()), box);
std::string errorMessage;
{
public:
//! Constructor
- Impl(const MDLogger& mdlog, const t_commrec* cr, const gmx_mtop_t& mtop, bool useUpdateGroups);
-
+ Impl(const MDLogger& mdlog,
+ const t_commrec* cr,
+ const gmx_mtop_t& mtop,
+ const gmx_localtop_t& localTopology,
+ const t_state& localState,
+ bool useUpdateGroups);
//! Objects used when reporting that interactions are missing
//! {
//! Logger
const t_commrec* cr_;
//! Global system topology
const gmx_mtop_t& mtop_;
+ //! Local topology
+ const gmx_localtop_t& localTopology_;
+ //! Local state
+ const t_state& localState_;
//! }
- /*! \brief Number of bonded interactions found in the local
- * topology for this domain. */
- int numBondedInteractionsToReduce_ = 0;
- /*! \brief Whether to check at the next global communication
- * stage the total number of bonded interactions found.
- *
- * Cleared after that number is found. */
- bool shouldCheckNumberOfBondedInteractions_ = false;
- /*! \brief The total number of bonded interactions found in
- * the local topology across all domains.
+ /*! \brief View used for computing the global number of bonded interactions.
*
- * Only has a value after reduction across all ranks, which is
- * removed when it is again time to check after a new
- * partition. */
- std::optional<int> numBondedInteractionsOverAllDomains_;
- //! The number of bonded interactions computed from the full system topology
- int expectedNumGlobalBondedInteractions_ = 0;
+ * Can be written any time, but that is only useful when followed
+ * by a call of the callbackToRequireReduction. Useful to read
+ * only from the callback that the ObservablesReducer will later
+ * make after reduction. */
+ gmx::ArrayRef<double> reductionBuffer_;
+ /*! \brief Callback used after repartitioning to require reduction
+ * of numBondedInteractionsToReduce so that the total number of
+ * bonded interactions can be checked. */
+ gmx::ObservablesReducerBuilder::CallbackToRequireReduction callbackToRequireReduction_;
+ /*! \brief The expected number of global bonded interactions from the system topology */
+ int expectedNumGlobalBondedInteractions_;
};
return expectedNumGlobalBondedInteractions;
}
-LocalTopologyChecker::Impl::Impl(const MDLogger& mdlog,
- const t_commrec* cr,
- const gmx_mtop_t& mtop,
- const bool useUpdateGroups) :
+LocalTopologyChecker::Impl::Impl(const MDLogger& mdlog,
+ const t_commrec* cr,
+ const gmx_mtop_t& mtop,
+ const gmx_localtop_t& localTopology,
+ const t_state& localState,
+ bool useUpdateGroups) :
mdlog_(mdlog),
cr_(cr),
mtop_(mtop),
+ localTopology_(localTopology),
+ localState_(localState),
expectedNumGlobalBondedInteractions_(computeExpectedNumGlobalBondedInteractions(mtop, useUpdateGroups))
{
}
-LocalTopologyChecker::LocalTopologyChecker(const MDLogger& mdlog,
- const t_commrec* cr,
- const gmx_mtop_t& mtop,
- const bool useUpdateGroups) :
- impl_(std::make_unique<Impl>(mdlog, cr, mtop, useUpdateGroups))
+LocalTopologyChecker::LocalTopologyChecker(const MDLogger& mdlog,
+ const t_commrec* cr,
+ const gmx_mtop_t& mtop,
+ const gmx_localtop_t& localTopology,
+ const t_state& localState,
+ const bool useUpdateGroups,
+ ObservablesReducerBuilder* observablesReducerBuilder) :
+ impl_(std::make_unique<Impl>(mdlog, cr, mtop, localTopology, localState, useUpdateGroups))
{
+ Impl* impl = impl_.get();
+ ObservablesReducerBuilder::CallbackFromBuilder callbackFromBuilder =
+ [impl](ObservablesReducerBuilder::CallbackToRequireReduction c, gmx::ArrayRef<double> v) {
+ impl->callbackToRequireReduction_ = std::move(c);
+ impl->reductionBuffer_ = v;
+ };
+
+ // Make the callback that runs afer reduction.
+ ObservablesReducerBuilder::CallbackAfterReduction callbackAfterReduction = [impl](gmx::Step /*step*/) {
+ // Get the total after reduction
+ int numTotalBondedInteractionsFound = impl->reductionBuffer_[0];
+ if (numTotalBondedInteractionsFound != impl->expectedNumGlobalBondedInteractions_)
+ {
+ // Give error and exit
+ dd_print_missing_interactions(impl->mdlog_,
+ impl->cr_,
+ numTotalBondedInteractionsFound,
+ impl->expectedNumGlobalBondedInteractions_,
+ impl->mtop_,
+ impl->localTopology_,
+ impl->localState_.x,
+ impl->localState_.box); // Does not return
+ }
+ };
+
+ observablesReducerBuilder->addSubscriber(
+ 1, std::move(callbackFromBuilder), std::move(callbackAfterReduction));
}
LocalTopologyChecker::~LocalTopologyChecker() = default;
void LocalTopologyChecker::scheduleCheckOfLocalTopology(const int numBondedInteractionsToReduce)
{
- impl_->numBondedInteractionsToReduce_ = numBondedInteractionsToReduce;
- // Note that it's possible for this to still be true from the last
- // time it was set, e.g. if repartitioning was triggered before
- // global communication that would have acted on the true
- // value. This could happen for example when replica exchange took
- // place soon after a partition.
- impl_->shouldCheckNumberOfBondedInteractions_ = true;
- // Clear the old global value, which is now invalid
- impl_->numBondedInteractionsOverAllDomains_.reset();
-}
-
-bool LocalTopologyChecker::shouldCheckNumberOfBondedInteractions() const
-{
- return impl_->shouldCheckNumberOfBondedInteractions_;
-}
-
-int LocalTopologyChecker::numBondedInteractions() const
-{
- return impl_->numBondedInteractionsToReduce_;
-}
-
-void LocalTopologyChecker::setNumberOfBondedInteractionsOverAllDomains(const int newValue)
-{
- GMX_RELEASE_ASSERT(!impl_->numBondedInteractionsOverAllDomains_.has_value(),
- "Cannot set number of bonded interactions because it is already set");
- impl_->numBondedInteractionsOverAllDomains_.emplace(newValue);
-}
-
-void LocalTopologyChecker::checkNumberOfBondedInteractions(const gmx_localtop_t* top_local,
- ArrayRef<const RVec> x,
- const matrix box)
-{
- if (impl_->shouldCheckNumberOfBondedInteractions_)
- {
- GMX_RELEASE_ASSERT(impl_->numBondedInteractionsOverAllDomains_.has_value(),
- "The check for the total number of bonded interactions requires the "
- "value to have been reduced across all domains");
- if (impl_->numBondedInteractionsOverAllDomains_.value() != impl_->expectedNumGlobalBondedInteractions_)
- {
- dd_print_missing_interactions(impl_->mdlog_,
- impl_->cr_,
- impl_->numBondedInteractionsOverAllDomains_.value(),
- impl_->expectedNumGlobalBondedInteractions_,
- impl_->mtop_,
- top_local,
- x,
- box); // Does not return
- }
- // Now that the value is set and the check complete, future
- // global communication should not compute the value until
- // after the next partitioning.
- impl_->shouldCheckNumberOfBondedInteractions_ = false;
- }
+ // Fill the reduction buffer with the value from this domain to reduce
+ impl_->reductionBuffer_[0] = double(numBondedInteractionsToReduce);
+
+ // Pass the post-reduction callback to the ObservablesReducer via
+ // the callback it gave us for the purpose.
+ //
+ // Note that it's possible that the callbackAfterReduction is already
+ // outstanding, e.g. if repartitioning was triggered before
+ // observables were reduced. This could happen for example when
+ // replica exchange took place soon after a partition. If so, the
+ // callback will be called again. So long as there is no race
+ // between the calls to this function and the calls to
+ // ObservablesReducer for reduction, this will work correctly. It
+ // could be made safer e.g. with checks against duplicate
+ // callbacks, but there is no problem to solve.
+ //
+ // There is no need to check the return value from this callback,
+ // as it is not an error to request reduction at a future step.
+ impl_->callbackToRequireReduction_(ReductionRequirement::Eventually);
}
} // namespace gmx
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