src/gromacs/modularsimulator/domdechelper.cpp

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  35 /*! \internal \file
  36  * \brief Defines the domain decomposition helper for the modular simulator
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_modularsimulator
  40  */
  41
  42 #include "gmxpre.h"
  43
  44 #include "domdechelper.h"
  45
  46 #include "gromacs/domdec/collect.h"
  47 #include "gromacs/domdec/partition.h"
  48 #include "gromacs/mdtypes/commrec.h"
  49 #include "gromacs/mdtypes/inputrec.h"
  50 #include "gromacs/mdtypes/state.h"
  51 #include "gromacs/pbcutil/pbc.h"
  52
  53 #include "freeenergyperturbationdata.h"
  54 #include "statepropagatordata.h"
  55 #include "topologyholder.h"
  56
  57 namespace gmx
  58 {
  59 DomDecHelper::DomDecHelper(bool                            isVerbose,
  60                            int                             verbosePrintInterval,
  61                            StatePropagatorData*            statePropagatorData,
  62                            FreeEnergyPerturbationData*     freeEnergyPerturbationData,
  63                            TopologyHolder*                 topologyHolder,
  64                            CheckBondedInteractionsCallback checkBondedInteractionsCallback,
  65                            int                             nstglobalcomm,
  66                            FILE*                           fplog,
  67                            t_commrec*                      cr,
  68                            const MDLogger&                 mdlog,
  69                            Constraints*                    constr,
  70                            t_inputrec*                     inputrec,
  71                            MDAtoms*                        mdAtoms,
  72                            t_nrnb*                         nrnb,
  73                            gmx_wallcycle*                  wcycle,
  74                            t_forcerec*                     fr,
  75                            VirtualSitesHandler*            vsite,
  76                            ImdSession*                     imdSession,
  77                            pull_t*                         pull_work) :
  78     nextNSStep_(-1),
  79     isVerbose_(isVerbose),
  80     verbosePrintInterval_(verbosePrintInterval),
  81     nstglobalcomm_(nstglobalcomm),
  82     statePropagatorData_(statePropagatorData),
  83     freeEnergyPerturbationData_(freeEnergyPerturbationData),
  84     topologyHolder_(topologyHolder),
  85     checkBondedInteractionsCallback_(std::move(checkBondedInteractionsCallback)),
  86     fplog_(fplog),
  87     cr_(cr),
  88     mdlog_(mdlog),
  89     constr_(constr),
  90     inputrec_(inputrec),
  91     mdAtoms_(mdAtoms),
  92     nrnb_(nrnb),
  93     wcycle_(wcycle),
  94     fr_(fr),
  95     vsite_(vsite),
  96     imdSession_(imdSession),
  97     pull_work_(pull_work)
  98 {
  99     GMX_ASSERT(DOMAINDECOMP(cr), "Domain decomposition Helper constructed in non-DD simulation");
 100 }
 101
 102 void DomDecHelper::setup()
 103 {
 104     // constant choices for this call to dd_partition_system
 105     const bool     verbose       = false;
 106     const bool     isMasterState = true;
 107     const int      nstglobalcomm = 1;
 108     gmx_wallcycle* wcycle        = nullptr;
 109
 110     // Distribute the charge groups over the nodes from the master node
 111     partitionSystem(verbose,
 112                     isMasterState,
 113                     nstglobalcomm,
 114                     wcycle,
 115                     statePropagatorData_->localState(),
 116                     statePropagatorData_->globalState());
 117 }
 118
 119 void DomDecHelper::run(Step step, Time gmx_unused time)
 120 {
 121     if (step != nextNSStep_ || (step == inputrec_->init_step && inputrec_->bContinuation))
 122     {
 123         return;
 124     }
 125     std::unique_ptr<t_state> localState  = statePropagatorData_->localState();
 126     t_state*                 globalState = statePropagatorData_->globalState();
 127
 128     // constant choices for this call to dd_partition_system
 129     const bool verbose = isVerbose_ && (step % verbosePrintInterval_ == 0 || step == inputrec_->init_step);
 130     bool isMasterState = false;
 131
 132     // Correct the new box if it is too skewed
 133     if (inputrecDynamicBox(inputrec_))
 134     {
 135         // TODO: Correcting the box is done here (if using DD) or in ForceElement (non-DD simulations).
 136         //       Think about unifying this responsibility, could this be done in one place?
 137         if (correct_box(fplog_, step, localState->box))
 138         {
 139             isMasterState = true;
 140         }
 141     }
 142     if (isMasterState)
 143     {
 144         dd_collect_state(cr_->dd, localState.get(), globalState);
 145     }
 146
 147     // Distribute the charge groups over the nodes from the master node
 148     partitionSystem(verbose, isMasterState, nstglobalcomm_, wcycle_, std::move(localState), globalState);
 149 }
 150
 151 void DomDecHelper::partitionSystem(bool                     verbose,
 152                                    bool                     isMasterState,
 153                                    int                      nstglobalcomm,
 154                                    gmx_wallcycle*           wcycle,
 155                                    std::unique_ptr<t_state> localState,
 156                                    t_state*                 globalState)
 157 {
 158     ForceBuffers* forcePointer = statePropagatorData_->forcePointer();
 159
 160     // Distribute the charge groups over the nodes from the master node
 161     dd_partition_system(fplog_,
 162                         mdlog_,
 163                         inputrec_->init_step,
 164                         cr_,
 165                         isMasterState,
 166                         nstglobalcomm,
 167                         globalState,
 168                         topologyHolder_->globalTopology(),
 169                         inputrec_,
 170                         imdSession_,
 171                         pull_work_,
 172                         localState.get(),
 173                         forcePointer,
 174                         mdAtoms_,
 175                         topologyHolder_->localTopology_.get(),
 176                         fr_,
 177                         vsite_,
 178                         constr_,
 179                         nrnb_,
 180                         wcycle,
 181                         verbose);
 182     topologyHolder_->updateLocalTopology();
 183     checkBondedInteractionsCallback_();
 184     statePropagatorData_->setLocalState(std::move(localState));
 185     if (freeEnergyPerturbationData_)
 186     {
 187         freeEnergyPerturbationData_->updateMDAtoms();
 188     }
 189 }
 190
 191 std::optional<SignallerCallback> DomDecHelper::registerNSCallback()
 192 {
 193     return [this](Step step, Time gmx_unused time) { this->nextNSStep_ = step; };
 194 }
 195
 196 } // namespace gmx